| Year |
Citation |
Score |
| 2020 |
Mishra MK, Kelley SP, Smetana V, Dixon DA, McNeill AS, Mudring AV, Rogers RD. Crystallographic evidence of Watson-Crick connectivity in the base pair of anionic adenine with thymine. Proceedings of the National Academy of Sciences of the United States of America. PMID 32680959 DOI: 10.1073/pnas.2008379117 |
1 |
|
| 2020 |
McNeill AS, Zhan CG, Appel AM, Stanbury DM, Dixon DA. The H•/H Redox Couple and Absolute Hydration Energy of H. The Journal of Physical Chemistry. A. PMID 32574051 DOI: 10.1021/acs.jpca.0c03833 |
1 |
|
| 2020 |
Stein TH, Vasiliu M, Arduengo AJ, Dixon DA. Lewis Acidity and Basicity: Another Measure of Carbene Reactivity. The Journal of Physical Chemistry. A. PMID 32527077 DOI: 10.1021/acs.jpca.0c03877 |
0.96 |
|
| 2020 |
Hu Y, Persaud RR, Vasiliu M, Dixon DA. Different Carbonate Isomers Formed by the Addition of CO to MO for M = Ti, Zr, and Hf. The Journal of Physical Chemistry. A. PMID 32511918 DOI: 10.1021/acs.jpca.0c03836 |
0.96 |
|
| 2020 |
Prakash SG, Saal T, Blastik ZE, Haiges R, Nirmalchandar A, Baxter AF, Christe KO, Vasiliu M, Dixon DA, Beier P. Protonation of CH3N3 and CF3N3 in Superacids: Isolation and Structural Characterization of Long-Lived Methyl- and Trifluoromethylamino Diazonium Ions. Angewandte Chemie (International Ed. in English). PMID 32374510 DOI: 10.1002/anie.202002750 |
0.96 |
|
| 2020 |
Barnett KL, Vasiliu M, Stein TH, Delahay MV, Qu F, Gerlach DL, Dixon DA, Shaughnessy KH. Experimental and Computational Study of the Structure, Steric Properties, and Binding Equilibria of Neopentylphosphine Palladium Complexes. Inorganic Chemistry. PMID 32271012 DOI: 10.1021/acs.inorgchem.0c00266 |
0.96 |
|
| 2020 |
Chen M, McNeill AS, Hu Y, Dixon DA. Elucidation of Bottom-Up Growth of CaCO Involving Prenucleation Clusters from Structure Predictions and Decomposition of Globally Optimized (CaCO) Nanoclusters. Acs Nano. PMID 32267671 DOI: 10.1021/acsnano.9b08907 |
1 |
|
| 2020 |
Vasiliu M, Jian T, Gibson JK, Peterson KA, Dixon DA. A Computational Assessment of Actinide Dioxide Cations AnO for An = U to Lr: The Limited Stability Range of the Hexavalent Actinyl Moiety, [O═An═O]. Inorganic Chemistry. PMID 32212691 DOI: 10.1021/acs.inorgchem.9b03690 |
0.96 |
|
| 2020 |
Marks JH, Kahn P, Vasiliu M, Dixon DA, Duncan MA. Photodissociation and Theory to Investigate Uranium Oxide Cluster Cations. The Journal of Physical Chemistry. A. PMID 32074446 DOI: 10.1021/acs.jpca.0c00453 |
0.96 |
|
| 2020 |
Kelley SP, Smetana V, Nuss JS, Dixon DA, Vasiliu M, Mudring AV, Rogers RD. Dehydration of UOCl·3HO and Nd(NO)·6HO with a Soft Donor Ligand and Comparison of Their Interactions through X-ray Diffraction and Theoretical Investigation. Inorganic Chemistry. PMID 32040307 DOI: 10.1021/acs.inorgchem.9b03228 |
1 |
|
| 2020 |
Persaud RR, Chen M, Dixon DA. Prediction of Structures and Atomization Energies of Coinage Metals, (M), n < 20: Extrapolation of Normalized Clustering Energies to Predict the Cohesive Energy. The Journal of Physical Chemistry. A. PMID 32032484 DOI: 10.1021/acs.jpca.9b11801 |
1 |
|
| 2020 |
Persaud RR, Dieke NE, Jing X, Lambert S, Parsa N, Hartmann E, Vincent JB, Cassady CJ, Dixon DA. Mechanistic Study of Enhanced Protonation by Chromium(III) in Electrospray Ionization: A Superacid Bound to a Peptide. Journal of the American Society For Mass Spectrometry. 31: 308-318. PMID 32031389 DOI: 10.1021/jasms.9b00078 |
0.84 |
|
| 2020 |
Hu Y, Vasiliu M, Thanthiriwatte KS, Jackson VE, Chaka AM, Dixon DA. Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics. The Journal of Physical Chemistry. A. PMID 32004000 DOI: 10.1021/acs.jpca.9b11741 |
0.96 |
|
| 2020 |
McNeill AS, Dallas BH, Eiler JM, Bylaska EJ, Dixon DA. Reaction Energetics and C Fractionation of Alanine Transamination in the Aqueous and Gas Phases. The Journal of Physical Chemistry. A. PMID 31999118 DOI: 10.1021/acs.jpca.9b11783 |
0.68 |
|
| 2019 |
Chen F, Huang G. Mechanism and inhibition kinetics of peptide P13 as thrombin inhibitor. International Journal of Biological Macromolecules. PMID 31743711 DOI: 10.1016/j.ijbiomac.2019.10.109 |
0.48 |
|
| 2019 |
Kuo YH, Fang HY, Lin YS, Lein MY, Yang CY, Ho SC, Li CC, Chien CR. Effectiveness of image-guided radiotherapy for locally advanced esophageal squamous cell carcinoma patients treated with definitive concurrent chemoradiotherapy. Thoracic Cancer. PMID 31742897 DOI: 10.1111/1759-7714.13244 |
0.68 |
|
| 2019 |
Martin R, Gu Y, Duan Y, Shen Y. Stereoselective Base-Catalyzed 1,1-Silaboration of Terminal Alkynes. Angewandte Chemie (International Ed. in English). PMID 31742879 DOI: 10.1002/anie.201913544 |
0.44 |
|
| 2019 |
Yi Q, Lu Y, Sun X, Zhang H, Yu H, Sun C. Fluorinated ether based electrolyte enabling sodium-metal batteries with exceptional cycling stability. Acs Applied Materials & Interfaces. PMID 31742374 DOI: 10.1021/acsami.9b17727 |
0.72 |
|
| 2019 |
Zhang N, Qi R, Li H, Guan B, Liu Y, Han Y, Wang Y. Interaction of phospholipid vesicles with gemini surfactants of different lysine spacer lengths. Soft Matter. PMID 31742300 DOI: 10.1039/c9sm02040c |
0.56 |
|
| 2019 |
Gahlot M, Goyal A, Singh AKC, Jyotsna VP, Gupta N, Khadgawat R. Long-term Response to Recombinant Human Growth Hormone Therapy in Indian Children with Growth Hormone Deficiency. Indian Journal of Endocrinology and Metabolism. 23: 446-451. PMID 31741904 DOI: 10.4103/ijem.IJEM_300_19 |
0.32 |
|
| 2019 |
Yan X, Qiu D, Zheng S, Yang J, Sun H, Wei Y, Han J, Sun J, Su X. Distribution characteristics and noncarcinogenic risk assessment of culturable airborne bacteria and fungi during winter in Xinxiang, China. Environmental Science and Pollution Research International. PMID 31741271 DOI: 10.1007/s11356-019-06720-8 |
0.76 |
|
| 2019 |
Qiu L, Tan H, Lin Q, Si Z, Mao W, Wang T, Fu Z, Cheng D, Shi H. A Pretargeted Imaging Strategy for Immune Checkpoint Ligand PD-L1 Expression in Tumor Based on Bioorthogonal Diels-Alder Click Chemistry. Molecular Imaging and Biology. PMID 31741201 DOI: 10.1007/s11307-019-01441-3 |
0.52 |
|
| 2019 |
Kirmani BH, Guo H, Ahmadyur O, Bittar MN. Long-term survival following on-pump and off-pump coronary artery bypass graft surgery: a propensity score-matched analysis. European Journal of Cardio-Thoracic Surgery : Official Journal of the European Association For Cardio-Thoracic Surgery. 56: 1147-1153. PMID 31740974 DOI: 10.1093/ejcts/ezz250 |
0.32 |
|
| 2019 |
Liu W, Lin C, Wu G, Dai J, Chang TC, Yang D. Structures of 1:1 and 2:1 complexes of BMVC and MYC promoter G-quadruplex reveal a mechanism of ligand conformation adjustment for G4-recognition. Nucleic Acids Research. PMID 31740959 DOI: 10.1093/nar/gkz1015 |
0.64 |
|
| 2019 |
Sun XJ, Liu TT, Li NN, Zeng S, Xing ZY. A novel dual-function probe for recognition of Zn and Al and its application in real samples. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 117786. PMID 31740123 DOI: 10.1016/j.saa.2019.117786 |
0.44 |
|
| 2019 |
Cao LT, Liu HH, Li J, Yin XD, Duan Y, Wang J. Relationship of meteorological factors and human brucellosis in Hebei province, China. The Science of the Total Environment. 135491. PMID 31740063 DOI: 10.1016/j.scitotenv.2019.135491 |
0.72 |
|
| 2019 |
Lai YC, Chang WC, Chen CB, Wang CL, Lin YF, Ho MM, Cheng CY, Huang PW, Hsu CW, Lin G. Response evaluation for immunotherapy through semi-automatic software based on RECIST 1.1, irRC, and iRECIST criteria: comparison with subjective assessment. Acta Radiologica (Stockholm, Sweden : 1987). 284185119887588. PMID 31739675 DOI: 10.1177/0284185119887588 |
0.68 |
|
| 2019 |
Guan Y, Zhang Y, Zou J, Huang LP, Chordia MD, Yue W, Wu JJ, Pan DF. Synthesis and Biological Evaluation of Genistein-IR783 Conjugate: Cancer Cell Targeted Delivery in MCF-7 for Superior Anti-Cancer Therapy. Molecules (Basel, Switzerland). 24. PMID 31739548 DOI: 10.3390/molecules24224120 |
0.76 |
|
| 2019 |
Ouyang Z, Lei Y, Luo L, Jiang Z, Hu J, Lin Y. S, N co-doped graphene quantum dots decorated CdSe for enhanced photoelectric properties. Nanotechnology. PMID 31739298 DOI: 10.1088/1361-6528/ab589c |
0.48 |
|
| 2019 |
Zhang Z, Zhu Q, Huang C, Yang M, Li J, Chen Y, Yang B, Zhao X. Comparative cytotoxicity of halogenated aromatic DBPs and implications of the corresponding developed QSAR model to toxicity mechanisms of those DBPs: Binding interactions between aromatic DBPs and catalase play an important role. Water Research. 170: 115283. PMID 31739241 DOI: 10.1016/j.watres.2019.115283 |
0.56 |
|
| 2019 |
Fourman LT, Pan CS, Zheng I, Gerard ME, Sheehab A, Lee H, Stanley TL, Grinspoon SK. Association of In Utero HIV Exposure with Obesity and Reactive Airway Disease in HIV-Negative Adolescents and Young Adults. Journal of Acquired Immune Deficiency Syndromes (1999). PMID 31738195 DOI: 10.1097/QAI.0000000000002235 |
0.32 |
|
| 2019 |
Veerakanellore GB, Smith CM, Vasiliu M, Oliver AG, Dixon DA, Carrick JD. Synthesis of 1-Pyrazol-5-yl-pyridin-2-yl-[1,2,4]triazinyl Soft-Lewis Basic Complexants via Metal and Oxidant Free [3 + 2] Dipolar Cycloaddition of Terminal Ethynyl Pyridines with Tosylhydrazides. The Journal of Organic Chemistry. PMID 31647644 DOI: 10.1021/acs.joc.9b02088 |
0.96 |
|
| 2019 |
Palermo AP, Schöttle C, Zhang S, Grosso-Giordano NA, Okrut A, Dixon DA, Frei H, Gates BC, Katz A. Spectroscopic Characterization of μ-η:η-Peroxo Ligands Formed by Reaction of Dioxygen with Electron-Rich Iridium Clusters. Inorganic Chemistry. PMID 31638393 DOI: 10.1021/acs.inorgchem.9b01529 |
0.64 |
|
| 2019 |
Lee ZR, Zhang S, Flores LR, Dixon DA. Predicting the Formation of Sulfur-Based Brønsted Acids from the Reactions of SO with HO and HS. The Journal of Physical Chemistry. A. PMID 31618023 DOI: 10.1021/acs.jpca.9b08433 |
0.52 |
|
| 2019 |
Popescu DM, Botting RA, Stephenson E, Green K, Webb S, Jardine L, Calderbank EF, Polanski K, Goh I, Efremova M, Acres M, Maunder D, Vegh P, Gitton Y, Park JE, ... ... Dixon D, et al. Decoding human fetal liver haematopoiesis. Nature. PMID 31597962 DOI: 10.1038/s41586-019-1652-y |
0.96 |
|
| 2019 |
Jian T, Dau PD, Shuh DK, Vasiliu M, Dixon DA, Peterson KA, Gibson JK. Activation of Water by Pentavalent Actinide Dioxide Cations: Characteristic Curium Revealed by a Reactivity Turn after Americium. Inorganic Chemistry. PMID 31556998 DOI: 10.1021/acs.inorgchem.9b01997 |
0.96 |
|
| 2019 |
Hu H, Vasiliu M, Stein TH, Qu F, Gerlach DL, Dixon DA, Shaughnessy KH. Synthesis, Structural Characterization, and Coordination Chemistry of (Trineopentylphosphine)palladium(aryl)bromide Dimer Complexes ([(NpP)Pd(Ar)Br]). Inorganic Chemistry. PMID 31553584 DOI: 10.1021/acs.inorgchem.9b02164 |
0.96 |
|
| 2019 |
Fang Z, Vasiliu M, Chen X, Gong Y, Andrews L, Dixon DA. Formation of Cerium and Neodymium Isocyanides in the Reactions of Cyanogen with Ce and Nd Atoms in Argon Matrices. The Journal of Physical Chemistry. A. PMID 31441657 DOI: 10.1021/acs.jpca.9b06026 |
1 |
|
| 2019 |
Wacker JN, Vasiliu M, Colliard I, Ayscue RL, Han SY, Bertke JA, Nyman M, Dixon DA, Knope KE. Monomeric and Trimeric Thorium Chlorides Isolated from Acidic Aqueous Solution. Inorganic Chemistry. PMID 31356061 DOI: 10.1021/acs.inorgchem.9b01238 |
0.96 |
|
| 2019 |
Wei R, Fang Z, Vasiliu M, Dixon DA, Andrews L, Gong Y. Infrared Spectroscopic and Theoretical Studies of the 3d Transition Metal Oxyfluoride Molecules. Inorganic Chemistry. PMID 31306010 DOI: 10.1021/acs.inorgchem.9b00822 |
1 |
|
| 2019 |
Jaegers NR, Lai JK, He Y, Walter E, Dixon DA, Vasiliu M, Chen Y, Wang C, Hu MY, Mueller KT, Wachs IE, Wang Y, Hu J. Tungsten oxide-promotion mechanism for supported V₂O₅/TiO₂ catalysts during NOx abatement: structural effects revealed by ⁵¹V MAS NMR. Angewandte Chemie (International Ed. in English). PMID 31283870 DOI: 10.1002/anie.201904503 |
0.96 |
|
| 2019 |
Gaskell A, Pullon R, Hight D, Termaat J, Mans G, Voss L, Kreuzer M, Schmid S, Kratzer S, Rodriguez A, Schneider G, Garcia P, Sleigh J. Modulation of frontal EEG alpha oscillations during maintenance and emergence phases of general anaesthesia to improve early neurocognitive recovery in older patients: protocol for a randomised controlled trial. Trials. 20: 146. PMID 30795794 DOI: 10.1186/s13063-019-3178-x |
0.32 |
|
| 2019 |
Zhang CF, Huang ZB, Yan XW, Lin HQ. Charge transfer effect on Raman shifts of aromatic hydrocarbons with three phenyl rings from ab initio study. The Journal of Chemical Physics. 150: 074306. PMID 30795678 DOI: 10.1063/1.5082792 |
0.8 |
|
| 2019 |
Park ES, Lee AR, Kim DH, Lee JH, Yoo JJ, Ahn SH, Sim H, Park S, Kang HS, Won J, Ha YN, Shin GC, Kwon SY, Park YK, Choi BS, et al. Identification of a quadruple mutation that confers tenofovir resistance in chronic hepatitis B patients. Journal of Hepatology. PMID 30794889 DOI: 10.1016/j.jhep.2019.02.006 |
0.32 |
|
| 2019 |
Xu X, Xu J, Knutsson L, Liu J, Liu H, Li Y, Lal B, Laterra J, Artemov D, Liu G, van Zijl PCM, Chan KWY. The effect of the mTOR inhibitor rapamycin on glucoCEST signal in a preclinical model of glioblastoma. Magnetic Resonance in Medicine. PMID 30793789 DOI: 10.1002/mrm.27683 |
0.44 |
|
| 2019 |
Li L, Wang S, Huang H, Cai Y, Xi Y, Bai Y, Ma C. Effects of Rosuvastatin and Aspirin on Retinal Vascular Structures in Hypercholesterolemic Patients with Low-to-Moderate Risk of Coronary Artery Disease. American Journal of Cardiovascular Drugs : Drugs, Devices, and Other Interventions. PMID 30793259 DOI: 10.1007/s40256-019-00330-y |
0.6 |
|
| 2019 |
Zhou YY, Uyeda C. Catalytic reductive [4 + 1]-cycloadditions of vinylidenes and dienes. Science (New York, N.Y.). 363: 857-862. PMID 30792299 DOI: 10.1126/science.aau0364 |
0.64 |
|
| 2019 |
Huang Y, Wang Y, Wang H, Liu Z, Yu X, Yan J, Yu Y, Kou C, Xu X, Lu J, Wang Z, He S, Xu Y, He Y, Li T, et al. Prevalence of mental disorders in China: a cross-sectional epidemiological study. The Lancet. Psychiatry. PMID 30792114 DOI: 10.1016/S2215-0366(18)30511-X |
0.64 |
|
| 2019 |
Li Y, Liang F, Zhao S, Li L, Wu Z, Ding Q, Liu S, Lin Z, Hong M, Luo J. Two Non-π-Conjugated Deep-UV Nonlinear Optical Sulfates. Journal of the American Chemical Society. PMID 30791686 DOI: 10.1021/jacs.9b00138 |
0.76 |
|
| 2019 |
Li Y, Wu H, Liu X, Huang Z. Microstructures and Properties of Porous Liquid-Phase-Sintered SiC Ceramic by Hot Press Sintering. Materials (Basel, Switzerland). 12. PMID 30791627 DOI: 10.3390/ma12040639 |
0.6 |
|
| 2019 |
Persaud RR, Chen M, Peterson KA, Dixon DA. Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au. The Journal of Physical Chemistry. A. PMID 30652859 DOI: 10.1021/acs.jpca.8b11219 |
1 |
|
| 2019 |
Vasiliu M, Peterson KA, Christe KO, Dixon DA. Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides. Inorganic Chemistry. PMID 30648862 DOI: 10.1021/acs.inorgchem.8b03235 |
0.96 |
|
| 2019 |
McNeill AS, Dixon DA. The Energetics of CO in Aqueous Solution. The Journal of Physical Chemistry. A. PMID 30640468 DOI: 10.1021/acs.jpca.8b11220 |
0.68 |
|
| 2019 |
Cui C, McNeill AS, Jackson WC, Raddatz MA, Stover ML, Dixon DA, Cassady CJ. An Experimental and Computational Study of the Gas-Phase Acidities of Acidic Di- and Tripeptides. The Journal of Physical Chemistry. B. PMID 30609894 DOI: 10.1021/acs.jpcb.8b10924 |
0.68 |
|
| 2018 |
Lo TS, Chua S, Tan YL, Patrimonio MC, Pue LB. Ultrasonography and clinical outcomes following anti-incontinence procedures (Monarc vs MiniArc): A 3-year post-operative review. Plos One. 13: e0207375. PMID 30513097 DOI: 10.1371/journal.pone.0207375 |
0.36 |
|
| 2018 |
Huang Q, Lin C, Chen Z, Liu Y, Zeng J, Lin J, Wang Z. [Analysis of chromosomes of embryos derived from translocation carriers during preimplantation genetic diagnosis cycles]. Zhonghua Yi Xue Yi Chuan Xue Za Zhi = Zhonghua Yixue Yichuanxue Zazhi = Chinese Journal of Medical Genetics. 35: 875-878. PMID 30512168 DOI: 10.3760/cma.j.issn.1003-9406.2018.06.024 |
0.72 |
|
| 2018 |
Chen C, Guron GK, Pruden A, Ponder M, Du P, Xia K. Antibiotics and Antibiotic Resistance Genes in Bulk and Rhizosphere Soils Subject to Manure Amendment and Vegetable Cultivation. Journal of Environmental Quality. 47: 1318-1326. PMID 30512050 DOI: 10.2134/jeq2018.02.0078 |
0.4 |
|
| 2018 |
Hu CP, Xun QF, Li XZ, Hu XY, Qin L, He RX, Feng JT. Effects of Glucocorticoid-Induced Transcript 1 Gene Deficiency on Glucocorticoid Activation in Asthmatic Mice. Chinese Medical Journal. 131: 2817-2826. PMID 30511684 DOI: 10.4103/0366-6999.246061 |
0.72 |
|
| 2018 |
Zhang R, Zhou Z, Wu W, Lin CC, Tsui PH, Wu S. An Improved Fuzzy Connectedness Method for Automatic Three-Dimensional Liver Vessel Segmentation in CT Images. Journal of Healthcare Engineering. 2018: 2376317. PMID 30510670 DOI: 10.1155/2018/2376317 |
0.72 |
|
| 2018 |
Chen IC, Lin TH, Hsieh YH, Chao CY, Wu YR, Chang KH, Lee MC, Lee-Chen GJ, Chen CM. Formulated Chinese Medicine Shaoyao Gancao Tang Reduces Tau Aggregation and Exerts Neuroprotection through Anti-Oxidation and Anti-Inflammation. Oxidative Medicine and Cellular Longevity. 2018: 9595741. PMID 30510632 DOI: 10.1155/2018/9595741 |
0.56 |
|
| 2018 |
Wang Y, Li X, Guo C. The Association of Nil Per Os (NPO) Days with Necrotizing Enterocolitis. Gastroenterology Research and Practice. 2018: 2795468. PMID 30510571 DOI: 10.1155/2018/2795468 |
0.84 |
|
| 2018 |
Feng L, Xie Y, Peng C, Liu Y, Wang H. A Novel Antidiabetic Food Produced Solid-State Fermentation of Tartary Buckwheat by TK9 and TK1501. Food Technology and Biotechnology. 56: 373-380. PMID 30510481 DOI: 10.17113/ftb.56.03.18.5540 |
0.76 |
|
| 2018 |
Wang Y, Li Y, Yan K, Shen L, Yang W, Gong J, Ding K. Clinical study of ultrasound and microbubbles for enhancing chemotherapeutic sensitivity of malignant tumors in digestive system. Chinese Journal of Cancer Research = Chung-Kuo Yen Cheng Yen Chiu. 30: 553-563. PMID 30510367 DOI: 10.21147/j.issn.1000-9604.2018.05.09 |
0.44 |
|
| 2018 |
Zhao G, Ye S, Yuan H, Ding X, Wang J, Laws EA. Surface sediment properties and heavy metal contamination assessment in river sediments of the Pearl River Delta, China. Marine Pollution Bulletin. 136: 300-308. PMID 30509811 DOI: 10.1016/j.marpolbul.2018.09.035 |
0.48 |
|
| 2018 |
Zhang M, Schumann M, Huang T, Törmäkangas T, Cheng S. Normal weight obesity and physical fitness in Chinese university students: an overlooked association. Bmc Public Health. 18: 1334. PMID 30509225 DOI: 10.1186/s12889-018-6238-3 |
0.36 |
|
| 2018 |
Sohn HM, Baik JS, Hwang JY, Kim SY, Han SH, Kim JH. Devising negative pressure within intercuff space reduces microaspiration. Bmc Anesthesiology. 18: 181. PMID 30509183 DOI: 10.1186/s12871-018-0643-0 |
0.32 |
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| 2018 |
Luo YH, Chen C, Lu GW, Hong D, He XT, Wang C, Wang JY, Sun BW. Atomically Thin Two-Dimensional Nanosheets with Tunable Spin-Crossover Properties. The Journal of Physical Chemistry Letters. PMID 30509071 DOI: 10.1021/acs.jpclett.8b03298 |
0.68 |
|
| 2018 |
Tang S, Tan H, Liu X, Chen D. Legacy and alternative flame retardants in house dust and hand wipes from South China. The Science of the Total Environment. 656: 1-8. PMID 30502730 DOI: 10.1016/j.scitotenv.2018.11.369 |
0.76 |
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| 2018 |
Qi Y, Shen L, Zhang J, Yao J, Lu R, Miyakoshi T. Species and release characteristics of VOCs in furniture coating process. Environmental Pollution (Barking, Essex : 1987). 245: 810-819. PMID 30502710 DOI: 10.1016/j.envpol.2018.11.057 |
0.44 |
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| 2018 |
Chen R, Wen W, Jiang H, Lei Z, Li M, Li YY. Energy recovery potential of thermophilic high-solids co-digestion of coffee processing wastewater and waste activated sludge by anaerobic membrane bioreactor. Bioresource Technology. 274: 127-133. PMID 30502603 DOI: 10.1016/j.biortech.2018.11.080 |
0.52 |
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| 2018 |
Wang P, Yao K, Fu J, Chang Y, Li B, Xu K. Novel fluorescent probes for relay detection copper/citrate ion and application in cell imaging. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 211: 9-17. PMID 30502583 DOI: 10.1016/j.saa.2018.11.038 |
0.56 |
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| 2018 |
Zha S, Shi W, Su W, Guan X, Liu G. Exposure to 2,3,7,8-tetrachlorodibenzo-paradioxin (TCDD) hampers the host defense capability of a bivalve species, Tegillarca granosa. Fish & Shellfish Immunology. 86: 368-373. PMID 30502462 DOI: 10.1016/j.fsi.2018.11.058 |
0.56 |
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| 2018 |
Xie J, Hu Q, Huang Z, Zhou Z, Pei F. Comparison of three routes of administration of tranexamic acid in primary unilateral total knee arthroplasty: Analysis of a national database. Thrombosis Research. 173: 96-101. PMID 30500676 DOI: 10.1016/j.thromres.2018.11.025 |
0.48 |
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| 2018 |
Gibson JK, Vasiliu M, Dixon D, Peterson K. Gas Phase Hydrolysis and Oxo-Exchange of Actinide Dioxide Cations: Elucidating Intrinsic Chemistry from Protactinium to Einsteinium. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30452791 DOI: 10.1002/chem.201803932 |
0.96 |
|
| 2018 |
Baxter AF, Schaab J, Hegge J, Saal T, Vasiliu M, Dixon DA, Haiges R, Christe KO. α-Fluoroalcohols: Synthesis and Characterization of Perfluoro-methanol, -ethanol and -n-propanol, and their Oxonium Salts. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30207008 DOI: 10.1002/chem.201804306 |
0.96 |
|
| 2018 |
Palermo AP, Zhang S, Hwang SJ, Dixon DA, Gates BC, Katz A. Weakly interacting solvation spheres surrounding a calixarene-protected tetrairidium carbonyl cluster: contrasting effects on reactivity of alkane solvent and silica support. Dalton Transactions (Cambridge, England : 2003). PMID 30206590 DOI: 10.1039/c8dt01371c |
0.64 |
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| 2018 |
Miller QRS, Ilton ES, Qafoku O, Dixon DA, Vasiliu M, Thompson CJ, Schaef HT, Rosso KM, Loring JS. Water Structure Controls Carbonic Acid Formation in Adsorbed Water Films. The Journal of Physical Chemistry Letters. PMID 30107739 DOI: 10.1021/acs.jpclett.8b02162 |
0.96 |
|
| 2018 |
Yu D, Ding X, Liu Z, Wu X, Zhu Y, Wei H, Chong H, Cui S, He Y. Molecular mechanism of HIV-1 resistance to sifuvirtide, a clinical trial-approved membrane fusion inhibitor. The Journal of Biological Chemistry. PMID 29929981 DOI: 10.1074/jbc.RA118.003538 |
0.56 |
|
| 2018 |
Andrews L, Cho HG, Fang Z, Vasiliu M, Dixon DA. Tungsten Hydride Phosphorus- and Arsenic-Bearing Molecules with Double and Triple W-P and W-As Bonds. Inorganic Chemistry. PMID 29658705 DOI: 10.1021/acs.inorgchem.8b00348 |
1 |
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| 2018 |
Fang Z, Vasiliu M, Peterson KA, Dixon DA. Computational Study of Molecular Hydrogen Adsorption over Small (MO) Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4). The Journal of Physical Chemistry. A. PMID 29634266 DOI: 10.1021/acs.jpca.7b12634 |
1 |
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| 2018 |
Dixon D, Zhou M, Wang X, Ault B. W. Lester S. Andrews Preface. The Journal of Physical Chemistry. A. 122: 2823-2824. PMID 29562739 DOI: 10.1021/acs.jpca.8b00346 |
0.8 |
|
| 2018 |
Feller D, Dixon DA. Density Functional Theory and the Basis Set Truncation Problem with Correlation Consistent Basis Sets: Elephant in the Room or Mouse in the Closet? The Journal of Physical Chemistry. A. PMID 29462560 DOI: 10.1021/acs.jpca.8b00392 |
0.68 |
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| 2018 |
Burks DB, Vasiliu M, Dixon DA, Papish ET. Thermodynamic Acidity Studies of 6,6'-dihydroxy-2,2'-bipyridine: A Combined Experimental and Computational Approach. The Journal of Physical Chemistry. A. PMID 29385345 DOI: 10.1021/acs.jpca.7b11441 |
0.96 |
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| 2017 |
Fang Z, Garner EB, Dixon DA, Gong Y, Andrews L, Liebov BK. Laser-Ablated U Atom Reactions with (CN)2 to Form UNC, U(NC)2, and U(NC)4: Matrix Infrared Spectra and Quantum Chemical Calculations. The Journal of Physical Chemistry. A. PMID 29261311 DOI: 10.1021/acs.jpca.7b09291 |
1 |
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| 2017 |
Vasiliu M, Hill JG, Peterson KA, Dixon DA. Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra. The Journal of Physical Chemistry. A. PMID 29240428 DOI: 10.1021/acs.jpca.7b09056 |
0.96 |
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| 2017 |
Dau PD, Vasiliu M, Peterson K, Dixon D, Gibson JK. Remarkably High Stability of Late Actinide Dioxide Cations: Extending Chemistry to Pentavalent Berkelium and Californium. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29024093 DOI: 10.1002/chem.201704193 |
0.96 |
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| 2017 |
Schaef HT, Loganathan N, Bowers GM, Kirkpatrick RJ, Yazaydin AO, Burton SD, Hoyt DW, Thanthiriwatte KS, Dixon DA, McGrail BP, Rosso KM, Ilton ES, Loring JS. Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO2. Acs Applied Materials & Interfaces. PMID 28952722 DOI: 10.1021/acsami.7b10590 |
0.8 |
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| 2017 |
Vasiliu M, Peterson KA, Arduengo AJ, Dixon DA. Characterization of Carbenes via Hydrogenation Energies, Stability, and Reactivity - What's in a Name? Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28949420 DOI: 10.1002/chem.201703539 |
0.96 |
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| 2017 |
Wei R, Li Q, Gong Y, Andrews L, Fang Z, Thanthiriwatte KS, Vasiliu M, Dixon DA. Infrared Spectroscopic and Theoretical Studies on the OMF2 and OMF (M=Cr, Mo, W) Molecules in Solid Argon. The Journal of Physical Chemistry. A. PMID 28926255 DOI: 10.1021/acs.jpca.7b08088 |
1 |
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| 2017 |
Fang Z, Outlaw MA, Dixon DA. Electronic Structures of Small (RuO2)n (n= 1 to 4) Nanoclusters and Their Anions and the Hydrolysis Reactions with Water. The Journal of Physical Chemistry. A. PMID 28898583 DOI: 10.1021/acs.jpca.7b07226 |
1 |
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| 2017 |
Wacker JN, Vasiliu M, Huang K, Baumbach RE, Bertke JA, Dixon DA, Knope KE. Uranium(IV) Chloride Complexes: UCl6(2-) and an Unprecedented U(H2O)4Cl4 Structural Unit. Inorganic Chemistry. PMID 28759218 DOI: 10.1021/acs.inorgchem.7b01293 |
0.96 |
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| 2017 |
Hoffman AS, Sokaras D, Zhang S, Debefve LM, Fang CY, Gallo A, Kroll T, Dixon DA, Bare SR, Gates BC. High-Energy-Resolution X-ray Absorption Spectroscopy for Identification of Reactive Surface Species on Supported Single-Site Iridium Catalysts. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28749554 DOI: 10.1002/chem.201701459 |
0.64 |
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| 2017 |
Zhang S, Foyle SD, Okrut A, Solovyov A, Katz A, Gates BC, Dixon DA. The Role of N-Heterocyclic Carbenes as Ligands in Iridium Carbonyl Clusters. The Journal of Physical Chemistry. A. PMID 28598617 DOI: 10.1021/acs.jpca.7b04161 |
0.64 |
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| 2017 |
Chen M, Dixon DA. Modeling the formation of TiO2 ultra-small nanoparticles. Nanoscale. PMID 28513704 DOI: 10.1039/c7nr01749a |
1 |
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| 2017 |
Christe KO, Haiges R, Vasiliu M, Dixon DA. Formation Mechanism of NF4(+) Salts and Extraordinary Enhancement of the Oxidizing Power of Fluorine by Strong Lewis Acids. Angewandte Chemie (International Ed. in English). PMID 28470992 DOI: 10.1002/anie.201701784 |
0.96 |
|
| 2017 |
Liu Z, Ishibashi JSA, Darrigan C, Dargelos A, Chrostowska A, Li B, Vasiliu M, Dixon DA, Liu SY. The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes. Journal of the American Chemical Society. PMID 28423893 DOI: 10.1021/jacs.7b02661 |
0.96 |
|
| 2017 |
Chen X, Li Q, Gong Y, Andrews L, Liebov BK, Fang Z, Dixon DA. Formation and Characterization of Homoleptic Thorium Isocyanide Complexes. Inorganic Chemistry. PMID 28421751 DOI: 10.1021/acs.inorgchem.7b00196 |
1 |
|
| 2017 |
Haiges R, Deokar P, Vasiliu M, Stein TH, Dixon DA, Christe K. Preparation and Characterization of Novel Group 13 Cyanides. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28370811 DOI: 10.1002/chem.201700611 |
0.96 |
|
| 2017 |
Howe JD, Liu Y, Flores L, Dixon DA, Sholl DS. Acid gas adsorption on metal-organic framework nanosheets as a model of an 'all-surface' material. Journal of Chemical Theory and Computation. PMID 28221797 DOI: 10.1021/acs.jctc.7b00041 |
0.8 |
|
| 2017 |
Andrews L, Cho HG, Thanthiriwatte KS, Dixon DA. Thorium and Uranium Hydride Phosphorus and Arsenic Bearing Molecules with Single and Double Actinide-Pnictogen and Bridged Agostic Hydrogen Bonds. Inorganic Chemistry. PMID 28195738 DOI: 10.1021/acs.inorgchem.6b03055 |
0.84 |
|
| 2017 |
Finney B, Thanthiriwatte KS, Francisco JS, Dixon DA. Energetic Properties and Electronic Structure of [C,N,O,P] and [C,N,S,P] Isomers. The Journal of Physical Chemistry. A. PMID 28195479 DOI: 10.1021/acs.jpca.6b12673 |
0.8 |
|
| 2017 |
Vasiliu M, Peterson KA, Dixon DA. Benchmark-Quality Atomization Energies for BeH and BeH2. Journal of Chemical Theory and Computation. PMID 28103026 DOI: 10.1021/acs.jctc.6b01154 |
0.96 |
|
| 2017 |
Wang X, Andrews L, Fang Z, Thanthiriwatte KS, Chen M, Dixon DA. Properties of Lanthanide Hydroxide Molecules Produced in Reactions of Lanthanide Atoms with H2O2 and H2 + O2 Mixtures: Roles of the +I, +II, +III and +IV Oxidation States. The Journal of Physical Chemistry. A. PMID 28095696 DOI: 10.1021/acs.jpca.6b12607 |
1 |
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| 2017 |
Fang Z, Vasiliu M, Peterson KA, Dixon DA. Prediction of Bond Dissociation Energies/Heat of Formation for Diatomic Transition metal Compounds: CCSD(T) Works. Journal of Chemical Theory and Computation. PMID 28080051 DOI: 10.1021/acs.jctc.6b00971 |
1 |
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| 2017 |
Feng R, Vasiliu M, Peterson KA, Dixon DA. Acidity of M(VI)O2(OH)2 for M = Group 6, 16, and U as Central Atoms. The Journal of Physical Chemistry. A. PMID 28075585 DOI: 10.1021/acs.jpca.6b11889 |
0.96 |
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| 2016 |
Kelley SP, McCrary PD, Flores L, Garner EB, Dixon DA, Rogers RD. Structural and Theoretical Study of Salts of the [B H ] Ion: Isolation of Multiple Isomers and Implications for Energy Storage. Chempluschem. 81: 922-925. PMID 31968808 DOI: 10.1002/cplu.201600270 |
1 |
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| 2016 |
Kelley SP, McCrary PD, Flores L, Garner EB, Dixon DA, Rogers RD. Structural and Theoretical Study of Salts of the [B H ] Ion: Isolation of Multiple Isomers and Implications for Energy Storage. Chempluschem. 81: 903. PMID 31968800 DOI: 10.1002/cplu.201600379 |
1 |
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| 2016 |
Yang D, Zhang S, Xu P, Browning N, Dixon D, Gates BC. Single-site osmium catalysts on MgO: reactivity and catalysis of CO oxidation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28004427 DOI: 10.1002/chem.201605131 |
0.64 |
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| 2016 |
Haiges R, Vasiliu M, Dixon DA, Christe KO. The Uranium(VI) oxoazides [UO2(N3)2·CH3CN], [(bipy)2(UO2)2(N3)4], [(bipy)UO2(N3)3]-, [UO2(N3)4]2-, and [(UO2)2(N3)8]4. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27862453 DOI: 10.1002/chem.201604154 |
0.96 |
|
| 2016 |
Deokar P, Vasiliu M, Dixon DA, Christe KO, Haiges R. The Binary Group 4 Azides [PPh4 ]2 [Zr(N3 )6 ] and [PPh4 ]2 [Hf(N3 )6 ]. Angewandte Chemie (International Ed. in English). PMID 27735115 DOI: 10.1002/anie.201609195 |
0.96 |
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| 2016 |
Hu MY, Deng X, Thanthiriwatte KS, Jackson VE, Wan C, Qafoku O, Dixon DA, Felmy AR, Rosso KM, Hu J. In Situ Natural Abundance (17)O and (25)Mg NMR Investigation of Aqueous Mg(OH)2 Dissolution in the Presence of Supercritical CO2. Environmental Science & Technology. PMID 27718556 DOI: 10.1021/acs.est.6b03443 |
0.88 |
|
| 2016 |
Deokar P, Leitz D, Stein TH, Vasiliu M, Dixon DA, Christe KO, Haiges R. Preparation and Characterization of Antimony and Arsenic Tricyanide and Their 2,2'-Bipyridine Adducts. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27492940 DOI: 10.1002/chem.201602436 |
1 |
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| 2016 |
Fang Z, Lee Z, Peterson KA, Dixon DA. Use of Improved Orbitals for CCSD(T) Calculations for Predicting Heats of Formation of Group IV and Group VI Metal Oxide Monomers and Dimers and UCl6. Journal of Chemical Theory and Computation. PMID 27398941 DOI: 10.1021/acs.jctc.6b00327 |
1 |
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| 2016 |
Fang Z, Both J, Li S, Yue S, Aprà E, Keçeli M, Wagner AF, Dixon DA. Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory. Journal of Chemical Theory and Computation. PMID 27384926 DOI: 10.1021/acs.jctc.6b00464 |
1 |
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| 2016 |
Liu X, Zhang Y, Li B, Zakharov LN, Vasiliu M, Dixon DA, Liu SY. A Modular Synthetic Approach to Monocyclic 1,4-Azaborines. Angewandte Chemie (International Ed. in English). PMID 27238094 DOI: 10.1002/anie.201602840 |
1 |
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| 2016 |
Haiges R, Vasiliu M, Dixon DA, Christe KO. The niobium oxoazides [NbO(N3)3], [NbO(N3)3·2CH3CN], [(bipy)NbO(N3)3], Cs2[NbO(N3)5] and [PPh4]2[NbO(N3)5]. Dalton Transactions (Cambridge, England : 2003). PMID 27198621 DOI: 10.1039/c6dt01479h |
1 |
|
| 2016 |
Finney B, Fang Z, Francisco JS, Dixon DA. Energetic Properties and Electronic Structure of [Si,N,S] and [Si,P,S] Isomers. The Journal of Physical Chemistry. A. PMID 26914520 DOI: 10.1021/acs.jpca.6b00918 |
1 |
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| 2016 |
Fang Z, Zetterholm P, Dixon DA. 1,2-Ethanediol and 1,3-Propanediol Conversions over (MO3)3 (M=Mo, W) Nanoclusters: A Computational Study. The Journal of Physical Chemistry. A. PMID 26901665 DOI: 10.1021/acs.jpca.6b00158 |
1 |
|
| 2016 |
Fang Z, Thanthiriwatte KS, Dixon DA, Andrews L, Wang X. Properties of Cerium Hydroxides from Matrix Infrared Spectra and Electronic Structure Calculations. Inorganic Chemistry. PMID 26814626 DOI: 10.1021/acs.inorgchem.5b02619 |
1 |
|
| 2016 |
Mikulas TC, Chen M, Fang Z, Peterson KA, Andrews L, Dixon DA. Structures and Properties of the Products of the Reaction of Lanthanide Atoms with H2O: Dominance of the +II Oxidation State. The Journal of Physical Chemistry. A. PMID 26741150 DOI: 10.1021/acs.jpca.5b11215 |
1 |
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| 2016 |
Chen M, Straatsma TP, Fang Z, Dixon DA. Structural and electronic property study of (ZnO)n, n ≤ 168: Transition from zinc oxide molecular clusters to ultrasmall nanoparticles Journal of Physical Chemistry C. 120: 20400-20418. DOI: 10.1021/acs.jpcc.6b06730 |
1 |
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| 2016 |
Feller D, Peterson KA, Dixon DA. The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller-Peterson-Dixon Composite Method Annual Reports in Computational Chemistry. DOI: 10.1016/bs.arcc.2016.02.001 |
1 |
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| 2016 |
Kelley SP, McCrary PD, Flores L, Garner EB, Dixon DA, Rogers RD. Cover Picture: Structural and Theoretical Study of Salts of the [B9H14]− Ion: Isolation of Multiple Isomers and Implications for Energy Storage (ChemPlusChem 9/2016) Chempluschem. 81: 901. DOI: 10.1002/cplu.201600380 |
1 |
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| 2016 |
Kelley SP, McCrary PD, Flores L, Garner EB, Dixon DA, Rogers RD. Structural and Theoretical Study of Salts of the [B9H14]− Ion: Isolation of Multiple Isomers and Implications for Energy Storage Chempluschem. 81: 903. DOI: 10.1002/cplu.201600379 |
1 |
|
| 2016 |
Vent-Schmidt T, Fang Z, Lee Z, Dixon D, Riedel S. Extending the Row of Lanthanide Tetrafluorides: A Combined Matrix-Isolation and Quantum-Chemical Study Chemistry - a European Journal. 22: 2406-2416. DOI: 10.1002/chem.201504182 |
1 |
|
| 2015 |
Haiges R, Skotnitzki J, Fang Z, Dixon DA, Christe KO. The Molybdenum(V) and Tungsten(VI) Oxoazides [MoO(N3 )3 ], [MoO(N3 )3 ⋅2 CH3 CN], [(bipy)MoO(N3 )3 ], [MoO(N3 )5 ](2-) , [WO(N3 )4 ], and [WO(N3 )4 ⋅CH3 CN]. Angewandte Chemie (International Ed. in English). 54: 15550-5. PMID 26768534 DOI: 10.1002/anie.201505418 |
1 |
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| 2015 |
Leclerc MC, Bayne JM, Lee GM, Gorelsky SI, Vasiliu M, Korobkov I, Harrison DJ, Dixon DA, Baker RT. Perfluoroalkyl Cobalt(III) Fluoride and Bis(perfluoroalkyl) Complexes: Catalytic Fluorination and Selective Difluorocarbene Formation. Journal of the American Chemical Society. PMID 26674217 DOI: 10.1021/jacs.5b12003 |
1 |
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| 2015 |
Whittemore SM, Bowden M, Karkamkar A, Parab K, Neiner D, Autrey T, Ishibashi JS, Chen G, Liu SY, Dixon DA. Blending materials composed of boron, nitrogen and carbon to transform approaches to liquid hydrogen stores. Dalton Transactions (Cambridge, England : 2003). PMID 26629961 DOI: 10.1039/c5dt04276c |
1 |
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| 2015 |
Kumar A, Ishibashi JS, Hooper TN, Mikulas TC, Dixon DA, Liu SY, Weller AS. The Synthesis, Characterization and Dehydrogenation of Sigma-Complexes of BN-Cyclohexanes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26602704 DOI: 10.1002/chem.201502986 |
1 |
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| 2015 |
Keçeli M, Zhang H, Zapol P, Dixon DA, Wagner AF. Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding. Journal of Computational Chemistry. PMID 26576689 DOI: 10.1002/jcc.24254 |
0.4 |
|
| 2015 |
Vasiliu M, Peterson KA, Gibson JK, Dixon DA. Reliable Potential Energy Surfaces for the Reactions of H2O with ThO2, PaO2(+), UO2(2+), and UO2(.) The Journal of Physical Chemistry. A. PMID 26510699 DOI: 10.1021/acs.jpca.5b08618 |
1 |
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| 2015 |
Stover ML, Plummer CE, Miller SR, Cassady CJ, Dixon DA. Gas-Phase Acidities of Phosphorylated Amino Acids. The Journal of Physical Chemistry. B. PMID 26492552 DOI: 10.1021/acs.jpcb.5b08616 |
1 |
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| 2015 |
Chen M, Straatsma TP, Dixon DA. Molecular and Dissociative Adsorption of Water on (TiO2)n Clusters, n = 1-4. The Journal of Physical Chemistry. A. PMID 26485060 DOI: 10.1021/acs.jpca.5b07697 |
1 |
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| 2015 |
Vent-Schmidt T, Andrews L, Thanthiriwatte KS, Dixon DA, Riedel S. Reaction of Laser-Ablated Uranium and Thorium Atoms with H2Se: A Rare Example of Selenium Multiple Bonding. Inorganic Chemistry. 54: 9761-9. PMID 26418218 DOI: 10.1021/acs.inorgchem.5b01383 |
1 |
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| 2015 |
Qafoku O, Dixon DA, Rosso KM, Schaef HT, Bowden ME, Arey BW, Felmy AR. Dynamics of Magnesite Formation at Low Temperature and High pCO2 in Aqueous Solution. Environmental Science & Technology. 49: 10736-44. PMID 26200317 DOI: 10.1021/acs.est.5b02588 |
1 |
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| 2015 |
Plummer CE, Stover ML, Bokatzian SS, Davis JT, Dixon DA, Cassady CJ. An Experimental and Computational Study of the Gas-Phase Acidities of the Common Amino Acid Amides. The Journal of Physical Chemistry. B. 119: 9661-9. PMID 26196065 DOI: 10.1021/acs.jpcb.5b04486 |
1 |
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| 2015 |
Haiges R, Skotnitzki J, Fang Z, Dixon DA, Christe KO. The First Molybdenum(VI) and Tungsten(VI) Oxoazides MO2(N3)2, MO2(N3)2⋅2 CH3CN, (bipy)MO2(N3)2, and [MO2(N3)4](2-) (M=Mo, W). Angewandte Chemie (International Ed. in English). 54: 9581-5. PMID 26178877 DOI: 10.1002/anie.201504629 |
1 |
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| 2015 |
Martinez-Macias C, Chen M, Dixon DA, Gates BC. Single-Site Zeolite-Anchored Organoiridium Carbonyl Complexes: Characterization of Structure and Reactivity by Spectroscopy and Computational Chemistry. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26140330 DOI: 10.1002/chem.201501277 |
1 |
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| 2015 |
Haiges R, Vasiliu M, Dixon DA, Christe KO. The Vanadium(V) Oxoazides [VO(N3 )3 ], [(bipy)VO(N3 )3 ], and [VO(N3 )5 ](2.) Angewandte Chemie (International Ed. in English). PMID 26072899 DOI: 10.1002/anie.201503985 |
1 |
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| 2015 |
Burford RJ, Li B, Vasiliu M, Dixon DA, Liu SY. Diels-Alder Reactions of 1,2-Azaborines. Angewandte Chemie (International Ed. in English). 54: 7823-7. PMID 26062125 DOI: 10.1002/anie.201503483 |
1 |
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| 2015 |
Thanthiriwatte KS, Vasiliu M, Battey SR, Lu Q, Peterson KA, Andrews L, Dixon DA. Gas Phase Properties of MX2 and MX4 (X = F, Cl) for M = Group 4, Group 14, Cerium, and Thorium. The Journal of Physical Chemistry. A. 119: 5790-803. PMID 25942320 DOI: 10.1021/acs.jpca.5b02544 |
1 |
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| 2015 |
Cary SK, Vasiliu M, Baumbach RE, Stritzinger JT, Green TD, Diefenbach K, Cross JN, Knappenberger KL, Liu G, Silver MA, DePrince AE, Polinski MJ, Van Cleve SM, House JH, Kikugawa N, ... ... Dixon DA, et al. Emergence of californium as the second transitional element in the actinide series. Nature Communications. 6: 6827. PMID 25880116 DOI: 10.1038/ncomms7827 |
1 |
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| 2015 |
Baggett AW, Vasiliu M, Li B, Dixon DA, Liu SY. Late-Stage Functionalization of 1,2-Dihydro-1,2-azaborines via Regioselective Iridium-Catalyzed C-H Borylation: The Development of a New N,N-Bidentate Ligand Scaffold. Journal of the American Chemical Society. 137: 5536-41. PMID 25870116 DOI: 10.1021/jacs.5b01916 |
1 |
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| 2015 |
Chen M, Jackson VE, Felmy AR, Dixon DA. Structures and energetics of (MgCO3)n clusters (n ≤ 16). The Journal of Physical Chemistry. A. 119: 3419-28. PMID 25768206 DOI: 10.1021/jp511823k |
1 |
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| 2015 |
Jackson VE, Felmy AR, Dixon DA. Prediction of the pKa's of aqueous metal ion +2 complexes. The Journal of Physical Chemistry. A. 119: 2926-39. PMID 25721568 DOI: 10.1021/jp5118272 |
1 |
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| 2015 |
Gong Y, Andrews L, Liebov BK, Fang Z, Garner EB, Dixon DA. Reactions of laser-ablated U atoms with (CN)2: infrared spectra and electronic structure calculations of UNC, U(NC)2, and U(NC)4 in solid argon. Chemical Communications (Cambridge, England). 51: 3899-902. PMID 25656733 DOI: 10.1039/c4cc09946j |
1 |
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| 2015 |
Chen G, Zakharov LN, Bowden ME, Karkamkar AJ, Whittemore SM, Garner EB, Mikulas TC, Dixon DA, Autrey T, Liu SY. Bis-BN cyclohexane: a remarkably kinetically stable chemical hydrogen storage material. Journal of the American Chemical Society. 137: 134-7. PMID 25494531 DOI: 10.1021/ja511766p |
1 |
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| 2015 |
Yang D, Chen M, Martinez-Macias C, Dixon DA, Gates BC. Mononuclear iridium dinitrogen complexes bonded to zeolite HY. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 631-40. PMID 25381885 DOI: 10.1002/chem.201404794 |
1 |
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| 2015 |
Finigan-Carr NM, Murray KW, O'Connor JM, Rushovich BR, Dixon DA, Barth RP. Preventing rapid repeat pregnancy and promoting positive parenting among young mothers in foster care. Social Work in Public Health. 30: 1-17. PMID 25317782 DOI: 10.1080/19371918.2014.938388 |
0.48 |
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| 2015 |
Tolstopyatov EM, Grakovich PN, Ivanov LF, Allayarov SR, Dixon DA. Thermophysical and spectral features of laser ablation of polymers High Energy Chemistry. 49: 433-437. DOI: 10.1134/S001814391505015X |
1 |
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| 2015 |
Hu JZ, Xu S, Li WZ, Hu MY, Deng X, Dixon DA, Vasiliu M, Craciun R, Wang Y, Bao X, Peden CHF. Investigation of the Structure and Active Sites of TiO2 Nanorod Supported VOx Catalysts by High-Field and Fast-Spinning 51V MAS NMR Acs Catalysis. 5: 3945-3952. DOI: 10.1021/acscatal.5b00286 |
1 |
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| 2015 |
Fang Z, Wang Y, Dixon DA. Computational Study of Ethanol Conversion on Al8O12 as a Model for γ-Al2O3 Journal of Physical Chemistry C. 119: 23413-23421. DOI: 10.1021/acs.jpcc.5b05887 |
1 |
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| 2015 |
Allayarov SR, Gordon DA, Henderson PB, Fernandez RE, Jackson VE, Dixon DA. Photochemistry of long-lived [(CF3)2CF]2CC2F5 radicals Journal of Fluorine Chemistry. 180: 240-247. DOI: 10.1016/j.jfluchem.2015.10.003 |
1 |
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| 2015 |
Smythe NC, Dixon DA, Garner EB, Rickard MM, Mendéz M, Scott BL, Zelenay B, Sutton AD. Reduction of CO2 to methanol using aluminum ester FLPs Inorganic Chemistry Communications. 61: 207-209. DOI: 10.1016/j.inoche.2015.10.009 |
1 |
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| 2015 |
Li K, Vasiliu M, McAlpin CR, Yang Y, Dixon DA, Voorhees KJ, Batzle M, Liberatore MW, Herring AM. Further insights into the structure and chemistry of the Gilsonite asphaltene from a combined theoretical and experimental approach in Memoriam of Dr. Michael Batzle, who was a geophysicist and a great scholar to have worked with. Fuel. 157: 16-20. DOI: 10.1016/j.fuel.2015.04.029 |
1 |
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| 2015 |
Chen M, Serna P, Lu J, Gates BC, Dixon DA. Molecular models of site-isolated cobalt, rhodium, and iridium catalysts supported on zeolites: Ligand bond dissociation energies Computational and Theoretical Chemistry. 1074: 58-72. DOI: 10.1016/j.comptc.2015.09.004 |
1 |
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| 2015 |
Zhang S, Katz A, Gates BC, Dixon DA. Structures, relative energies, and ligand dissociation energies of iridium carbonyl phosphine clusters Computational and Theoretical Chemistry. 1069: 18-35. DOI: 10.1016/j.comptc.2015.06.025 |
1 |
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| 2015 |
Tolstopyatov EM, Grakovich PN, Ivanov LF, Allayarov SR, Olkhov YA, Dixon DA. Effect of Preliminary Heating of a Polymeric Polytetrafluoroethylene Target on its Ablation by a Continuous CO2 Laser Journal of Russian Laser Research. DOI: 10.1007/s10946-015-9527-7 |
1 |
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| 2015 |
Christe KO, Dixon DA, Vasiliu M, Wagner RI, Haiges R, Boatz JA, Ammon tlHL. Are DTTO and iso-DTTO Worthwhile Targets for Synthesis? Propellants, Explosives, Pyrotechnics. DOI: 10.1002/prep.201400259 |
1 |
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| 2015 |
Haiges R, Skotnitzki J, Fang Z, Dixon DA, Christe KO. The First Molybdenum(VI) and Tungsten(VI) Oxoazides MO2(N3)2, MO2(N3)2•2CH3CN, (bipy)MO2(N3)2, and [MO2(N3)4]2- (M=Mo, W) Angewandte Chemie - International Edition. 54: 9581-9585. DOI: 10.1002/anie.201504629 |
1 |
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| 2014 |
Bokatzian SS, Stover ML, Plummer CE, Dixon DA, Cassady CJ. An experimental and computational investigation into the gas-phase acidities of tyrosine and phenylalanine: three structures for deprotonated tyrosine. The Journal of Physical Chemistry. B. 118: 12630-43. PMID 25299802 DOI: 10.1021/jp510037c |
1 |
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| 2014 |
Méndez M, Francisco JS, Dixon DA. Thermodynamic properties of the isomers of [HNOS], [HNO2 S], and [HNOS2 ] and the role of the central sulfur. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 10231-5. PMID 25043524 DOI: 10.1002/chem.201404076 |
1 |
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| 2014 |
Thanthiriwatte KS, Spruell JM, Dixon DA, Christe KO, Jenkins HD. Structures, vibrational frequencies, and stabilities of halogen cluster anions and cations, X(n)(+/-), n = 3, 4, and 5. Inorganic Chemistry. 53: 8136-46. PMID 25033167 DOI: 10.1021/ic501211f |
1 |
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| 2014 |
Brown AN, Zakharov LN, Mikulas T, Dixon DA, Liu SY. Rhodium-catalyzed B-H activation of 1,2-azaborines: synthesis and characterization of BN isosteres of stilbenes. Organic Letters. 16: 3340-3. PMID 24916200 DOI: 10.1021/ol501362w |
1 |
|
| 2014 |
Polinski MJ, Garner EB, Maurice R, Planas N, Stritzinger JT, Parker TG, Cross JN, Green TD, Alekseev EV, Van Cleve SM, Depmeier W, Gagliardi L, Shatruk M, Knappenberger KL, Liu G, ... ... Dixon DA, et al. Unusual structure, bonding and properties in a californium borate. Nature Chemistry. 6: 387-92. PMID 24755589 DOI: 10.1038/nchem.1896 |
1 |
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| 2014 |
Okrut A, Runnebaum RC, Ouyang X, Lu J, Aydin C, Hwang SJ, Zhang S, Olatunji-Ojo OA, Durkin KA, Dixon DA, Gates BC, Katz A. Selective molecular recognition by nanoscale environments in a supported iridium cluster catalyst. Nature Nanotechnology. 9: 459-65. PMID 24747837 DOI: 10.1038/nnano.2014.72 |
1 |
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| 2014 |
Chen M, Felmy AR, Dixon DA. Structures and stabilities of (MgO)n nanoclusters. The Journal of Physical Chemistry. A. 118: 3136-46. PMID 24716776 DOI: 10.1021/jp412820z |
1 |
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| 2014 |
Thanthiriwatte KS, Wang X, Andrews L, Dixon DA, Metzger J, Vent-Schmidt T, Riedel S. Properties of ThF(x) from infrared spectra in solid argon and neon with supporting electronic structure and thermochemical calculations. The Journal of Physical Chemistry. A. 118: 2107-19. PMID 24559371 DOI: 10.1021/jp412818r |
1 |
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| 2014 |
Rousseau R, Dixon DA, Kay BD, Dohnálek Z. Dehydration, dehydrogenation, and condensation of alcohols on supported oxide catalysts based on cyclic (WO3)3 and (MoO3)3 clusters. Chemical Society Reviews. 43: 7664-80. PMID 24553750 DOI: 10.1039/c3cs60445d |
1 |
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| 2014 |
Mikulas T, Chen M, Dixon DA, Peterson KA, Gong Y, Andrews L. Reactions of lanthanide atoms with oxygen difluoride and the role of the Ln oxidation state. Inorganic Chemistry. 53: 446-56. PMID 24344827 DOI: 10.1021/ic402422h |
1 |
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| 2014 |
Garner EB, Arduengo AJ, Streubel R, Dixon DA. Electronic structure predictions of the properties of non-innocent P-ligands in group 6B transition metal complexes. Dalton Transactions (Cambridge, England : 2003). 43: 2069-78. PMID 24285004 DOI: 10.1039/c3dt52056k |
1 |
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| 2014 |
Allayarov SR, Olkhov YA, Nikolskii VG, Grakovich PN, Dixon DA. The phase behavior of gamma and laser irradiated polytetrafluorine Russian Journal of Physical Chemistry B. 8: 574-576. DOI: 10.1134/S1990793114040186 |
1 |
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| 2014 |
Ol'Khov YA, Allayarov SR, Dixon DA. Molecular-topological structure of γ-irradiated ftorlon polytetrafluoroethylene High Energy Chemistry. 48: 152-161. DOI: 10.1134/S0018143914030126 |
1 |
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| 2014 |
Ol'Khov YA, Allayarov SR, Muntele KI, Dixon DA. Effect of bombardment with helium ions on the molecular-topological structure and elemental composition of the surface of Kynar polyvinylidene fluoride resin High Energy Chemistry. 48: 144-151. DOI: 10.1134/S0018143914030114 |
1 |
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| 2014 |
Ol'Khov YA, Allayarov SR, Muntele KI, Dixon DA. Effect of bombardment with helium ions on the molecular-topological structure and elemental composition of the surface of polytetrafluoroethylene High Energy Chemistry. 48: 137-143. DOI: 10.1134/S0018143914030102 |
1 |
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| 2014 |
Ol'Khov YA, Allayarov SR, Muntele CI, Dixon DA. The molecular-topological structure and thermal stability of Ftorplast F-2M polyvinylidene fluoride irradiated with 1-MeV protons High Energy Chemistry. 48: 133-136. DOI: 10.1134/S0018143914030096 |
1 |
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| 2014 |
Allayarov SR, Olkhov YA, Muntele CI, Dixon DA, Ila D. Effect of MeV protons on the phase behaviour and thermal stability of polytetrafluoroethylene High Energy Chemistry. 48: 162-173. DOI: 10.1134/S0018143914030035 |
1 |
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| 2014 |
Nikolskii VG, Allayarov SR, Dixon DA. Thermo-stimulated luminescence of gamma-irradiated polytetrafluoroethylene High Energy Chemistry. 48: 66-71. DOI: 10.1134/S0018143914020088 |
1 |
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| 2014 |
Allayarov SR, Olkhov YA, Dixon DA, Nikles DE. Features of the phase behavior of gamma-irradiated polytetrafluoroethylene powder High Energy Chemistry. 48: 104-111. DOI: 10.1134/S0018143914020027 |
1 |
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| 2014 |
Johnson MS, Kota R, Mattern DL, Hill CM, Vasiliu M, Dixon DA, Metzger RM. A two-faced "Janus-like" unimolecular rectifier exhibits rectification reversal Journal of Materials Chemistry C. 2: 9892-9902. DOI: 10.1039/c4tc01742k |
1 |
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| 2014 |
Fang Z, Li Z, Kelley MS, Kay BD, Li S, Hennigan JM, Rousseau R, Dohnálek Z, Dixon DA. Oxidation, reduction, and condensation of alcohols over (MO3)3 (M = Mo, W) nanoclusters Journal of Physical Chemistry C. 118: 22620-22634. DOI: 10.1021/jp5072132 |
1 |
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| 2014 |
Vasiliu M, Arduengo AJ, Dixon DA. Role of electronegative substituents on the bond energies in the Grubbs metathesis catalysts for M = Fe, Ru, Os Journal of Physical Chemistry C. 118: 13563-13577. DOI: 10.1021/jp500472p |
1 |
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| 2014 |
Li Z, Fang Z, Kelley MS, Kay BD, Rousseau R, Dohnalek Z, Dixon DA. Ethanol conversion on cyclic (MO3)3 (M = Mo, W) clusters Journal of Physical Chemistry C. 118: 4869-4877. DOI: 10.1021/jp500255f |
1 |
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| 2014 |
Dixon DA, Katz A, Arslan I, Gates BC. Beyond relationships between homogeneous and heterogeneous catalysis Catalysis Letters. 144: 1785-1789. DOI: 10.1007/s10562-014-1332-3 |
1 |
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| 2013 |
Chen M, Dixon DA. Tree Growth-Hybrid Genetic Algorithm for Predicting the Structure of Small (TiO2)n, n = 2-13, Nanoclusters. Journal of Chemical Theory and Computation. 9: 3189-200. PMID 26583996 DOI: 10.1021/ct400105c |
1 |
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| 2013 |
Wang X, Andrews L, Thanthiriwatte KS, Dixon DA. Infrared spectra of H2ThS and H2US in noble gas matrixes: enhanced H-An-S covalent bonding. Inorganic Chemistry. 52: 10275-85. PMID 24007281 DOI: 10.1021/ic400560k |
1 |
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| 2013 |
Davis BL, Rekken BD, Michalczyk R, Garner EB, Dixon DA, Kalviri H, Baker RT, Thorn DL. Lewis base assisted B-H bond redistribution in borazine and polyborazylene. Chemical Communications (Cambridge, England). 49: 9095-7. PMID 23963199 DOI: 10.1039/c3cc44748k |
1 |
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| 2013 |
Jackson VE, Gutowski KE, Dixon DA. Density functional theory study of the complexation of the uranyl dication with anionic phosphate ligands with and without water molecules. The Journal of Physical Chemistry. A. 117: 8939-57. PMID 23905705 DOI: 10.1021/jp405470k |
1 |
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| 2013 |
Chen M, Dyer JE, Li K, Dixon DA. Prediction of structures and atomization energies of small silver clusters, (Ag)n, n < 100. The Journal of Physical Chemistry. A. 117: 8298-313. PMID 23883315 DOI: 10.1021/jp404493w |
1 |
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| 2013 |
Sung YM, Vasiliu M, Dixon DA, Bonizzoni M, Kim D, Vaid TP. Electronic structure and photophysics of (C=C)tetra-p-tolylporphyrin2+. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 12: 1774-9. PMID 23824409 DOI: 10.1039/c3pp50155h |
1 |
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| 2013 |
Andrews L, Thanthiriwatte KS, Wang X, Dixon DA. Thorium fluorides ThF, ThF2, ThF3, ThF4, ThF3(F2), and ThF5- characterized by infrared spectra in solid argon and electronic structure and vibrational frequency calculations. Inorganic Chemistry. 52: 8228-33. PMID 23805882 DOI: 10.1021/ic401107w |
1 |
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| 2013 |
Xu S, Mikulas TC, Zakharov LN, Dixon DA, Liu SY. Boron-substituted 1,3-dihydro-1,3-azaborines: synthesis, structure, and evaluation of aromaticity. Angewandte Chemie (International Ed. in English). 52: 7527-31. PMID 23749749 DOI: 10.1002/anie.201302660 |
1 |
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| 2013 |
Chen M, Dixon DA. Low-lying electronic states of Ir(n) clusters with n = 2-8 predicted at the DFT, CASSCF, and CCSD(T) levels. The Journal of Physical Chemistry. A. 117: 3676-88. PMID 23547955 DOI: 10.1021/jp4014465 |
1 |
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| 2013 |
Fang Z, Dixon DA. Computational study of H2 and O2 production from water splitting by small (MO2)n clusters (M = Ti, Zr, Hf). The Journal of Physical Chemistry. A. 117: 3539-55. PMID 23544659 DOI: 10.1021/jp401443x |
1 |
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| 2013 |
Clayton DA, McPherson TE, Pan S, Chen M, Dixon DA, Hu D. Spatial and temporal variation of surface-enhanced Raman scattering at Ag nanowires in aqueous solution. Physical Chemistry Chemical Physics : Pccp. 15: 850-9. PMID 23202361 DOI: 10.1039/c2cp43424e |
1 |
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| 2013 |
Luo W, Neiner D, Karkamkar A, Parab K, Garner EB, Dixon DA, Matson D, Autrey T, Liu SY. 3-Methyl-1,2-BN-cyclopentane: a promising H2 storage material? Dalton Transactions (Cambridge, England : 2003). 42: 611-4. PMID 22992627 DOI: 10.1039/c2dt31617j |
1 |
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| 2013 |
Nikolskii VG, Allayarov SR, Dixon DA. Thermo-stimulated luminescence analysis of powder of the gamma-irradiated tetrafluoroethylene/ethylene copolymer High Energy Chemistry. 47: 212-215. DOI: 10.1134/S0018143913050081 |
1 |
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| 2013 |
Olkhov YA, Allayarov SR, Nikolskii VG, Dixon DA. Molecular-topology of powder of the γ-irradiated tetrafluoroethylene/ ethylene copolymer High Energy Chemistry. 47: 90-97. DOI: 10.1134/S0018143913030144 |
1 |
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| 2013 |
Golodkov ON, Ol'Khov YA, Allayarov SR, Grakovich PN, Belov GP, Ivanov LF, Kalinin LA, Dixon DA. The effect of γ-irradiation on laser ablation of polyketone High Energy Chemistry. 47: 77-82. DOI: 10.1134/S001814391303003X |
1 |
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| 2013 |
Wang J, Pan S, Chen M, Dixon DA. Gold Nanorod-enhanced light absorption and photoelectrochemical performance of α-Fe2O3 thin-film electrode for solar water splitting Journal of Physical Chemistry C. 117: 22060-22068. DOI: 10.1021/jp406733k |
1 |
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| 2013 |
Fang Z, Dixon DA. Hydrolysis of ZrCl4 and HfCl4: The initial steps in the high-temperature oxidation of metal chlorides to produce ZrO2 and HfO2 Journal of Physical Chemistry C. 117: 7459-7474. DOI: 10.1021/jp400228d |
1 |
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| 2013 |
Chen M, Dixon DA. Tree growth - Hybrid genetic algorithm for predicting the structure of small (TiO2)n, n = 2-13, nanoclusters Journal of Chemical Theory and Computation. 9: 3189-3200. DOI: 10.1021/ct400105c |
1 |
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| 2013 |
Wang Z, Felmy AR, Thompson CJ, Loring JS, Joly AG, Rosso KM, Schaef HT, Dixon DA. Near-infrared spectroscopic investigation of water in supercritical CO2 and the effect of CaCl2 Fluid Phase Equilibria. 338: 155-163. DOI: 10.1016/j.fluid.2012.11.012 |
1 |
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| 2013 |
Li S, Dixon DA. Structural and Electronic Properties of Group 6 Transition Metal Oxide Clusters New and Future Developments in Catalysis: Catalysis by Nanoparticles. 21-61. DOI: 10.1016/B978-0-444-53874-1.00002-0 |
1 |
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| 2012 |
Chen M, Craciun R, Hoffman N, Dixon DA. Ligand bond energies in cis- and trans-[L-Pd(PH3)2Cl]+ complexes from coupled cluster theory (CCSD(T)) and density functional theory. Inorganic Chemistry. 51: 13195-203. PMID 23194426 DOI: 10.1021/ic3014392 |
1 |
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| 2012 |
Bokatzian-Johnson SS, Stover ML, Dixon DA, Cassady CJ. Gas-phase deprotonation of the peptide backbone for tripeptides and their methyl esters with hydrogen and methyl side chains. The Journal of Physical Chemistry. B. 116: 14844-58. PMID 23194315 DOI: 10.1021/jp3113528 |
1 |
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| 2012 |
Thanthiriwatte KS, Vasiliu M, Dixon DA, Christe KO. Structural and energetic properties of closed shell XF(n) (X = Cl, Br, and I; n = 1-7) and XO(n)F(m) (X = Cl, Br, and I; n = 1-3; m = 0-6) molecules and ions leading to stability predictions for yet unknown compounds. Inorganic Chemistry. 51: 10966-82. PMID 23009656 DOI: 10.1021/ic301438b |
1 |
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| 2012 |
Gong Y, Andrews L, Jackson VE, Dixon DA. Methane to methanol conversion induced by thorium oxide through the CH3Th(O)H intermediate in solid argon. Inorganic Chemistry. 51: 11055-60. PMID 23002994 DOI: 10.1021/ic301595h |
1 |
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| 2012 |
Peterson KA, Dixon DA, Stoll H. The use of explicitly correlated methods on XeF6 predicts a C3v minimum with a sterically active, free valence electron pair on Xe. The Journal of Physical Chemistry. A. 116: 9777-82. PMID 22963178 DOI: 10.1021/jp3084259 |
1 |
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| 2012 |
Thanthiriwatte KS, Duke JR, Jackson VE, Felmy AR, Dixon DA. High-level ab initio predictions of the energetics of mCO2·(H2O)n (n = 1-3, m = 1-12) clusters. The Journal of Physical Chemistry. A. 116: 9718-29. PMID 22924553 DOI: 10.1021/jp306594h |
1 |
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| 2012 |
Gong Y, Andrews L, Bauschlicher CW, Thanthiriwatte KS, Dixon DA. Infrared spectroscopic and theoretical studies of the OTiF2, OZrF2 and OHfF2 molecules with terminal oxo ligands. Dalton Transactions (Cambridge, England : 2003). 41: 11706-15. PMID 22899544 DOI: 10.1039/c2dt31223a |
1 |
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| 2012 |
Bokatzian-Johnson SS, Stover ML, Dixon DA, Cassady CJ. A comparison of the effects of amide and acid groups at the C-terminus on the collision-induced dissociation of deprotonated peptides. Journal of the American Society For Mass Spectrometry. 23: 1544-57. PMID 22833234 DOI: 10.1007/s13361-012-0431-x |
1 |
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| 2012 |
Wu L, Liu Y, Zhang C, Li S, Dixon DA, Yang DS. Mass-analyzed threshold ionization of an excited state of lanthanum dioxide. The Journal of Chemical Physics. 137: 034307. PMID 22830702 DOI: 10.1063/1.4734312 |
1 |
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| 2012 |
Vasiliu M, Knope KE, Soderholm L, Dixon DA. Spectroscopic and energetic properties of thorium(IV) molecular clusters with a hexanuclear core. The Journal of Physical Chemistry. A. 116: 6917-26. PMID 22616693 DOI: 10.1021/jp303493t |
1 |
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| 2012 |
Li S, Zhai HJ, Wang LS, Dixon DA. Structural and electronic properties of reduced transition metal oxide clusters, M4O10 and M4O10- (M = Cr, W), from photoelectron spectroscopy and quantum chemical calculations. The Journal of Physical Chemistry. A. 116: 5256-71. PMID 22551114 DOI: 10.1021/jp303604k |
1 |
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| 2012 |
Knope KE, Vasiliu M, Dixon DA, Soderholm L. Thorium(IV)-selenate clusters containing an octanuclear Th(IV) hydroxide/oxide core. Inorganic Chemistry. 51: 4239-49. PMID 22409705 DOI: 10.1021/ic202706s |
1 |
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| 2012 |
Vasiliu M, Grant DJ, Feller D, Dixon DA. Heats of formation of MHxCly (M = Si, P, As, Sb) compounds and main group fluorides from high level electronic structure calculations. The Journal of Physical Chemistry. A. 116: 3717-27. PMID 22397634 DOI: 10.1021/jp2119229 |
1 |
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| 2012 |
Chen M, Stott AC, Li S, Dixon DA. Construction of a robust, large-scale, collaborative database for raw data in computational chemistry: the Collaborative Chemistry Database Tool (CCDBT). Journal of Molecular Graphics & Modelling. 34: 67-75. PMID 22321436 DOI: 10.1016/j.jmgm.2011.12.004 |
1 |
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| 2012 |
Jackson VE, Dixon DA, Christe KO. Thermochemical properties of selenium fluorides, oxides, and oxofluorides. Inorganic Chemistry. 51: 2472-85. PMID 22316400 DOI: 10.1021/ic202417n |
1 |
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| 2012 |
Stover ML, Jackson VE, Matus MH, Adams MA, Cassady CJ, Dixon DA. Fundamental thermochemical properties of amino acids: gas-phase and aqueous acidities and gas-phase heats of formation. The Journal of Physical Chemistry. B. 116: 2905-16. PMID 22277062 DOI: 10.1021/jp207271p |
1 |
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| 2012 |
Haiges R, Rahm M, Dixon DA, Garner EB, Christe KO. Binary group 15 polyazides. structural characterization of [Bi(N3)4]-, [Bi(N3)5]2-, [bipy·Bi(N3)5]2-, [Bi(N3)6]3-, bipy·As(N3)3, bipy·Sb(N3)3, and [(bipy)2·Bi(N3)3]2 and on the lone pair activation of valence electrons. Inorganic Chemistry. 51: 1127-41. PMID 22221015 DOI: 10.1021/ic202307a |
1 |
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| 2012 |
Ol'khov YA, Allayarov SR, Dixon DA. Molecular-topological structure of γ-Irradiated polytetrafluoroethylene High Energy Chemistry. 46: 368-374. DOI: 10.1134/S0018143912060082 |
1 |
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| 2012 |
Ol'Khov YA, Allayarov SR, Shtefan IN, Smirnov YN, Dixon DA. Effect of gamma radiation on the molecular-topological structure and properties of poly(vinylidene fluoride) and the matrix in a PVDF-based glass-reinforced plastic High Energy Chemistry. 46: 336-342. DOI: 10.1134/S0018143912050049 |
1 |
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| 2012 |
Allayarov SR, Ol'khov YA, Shtefan IN, Muntele KI, Ila D, Dixon DA. Effect of accelerated protons on the molecular-topological structure and thermal stability of poly(vinylidene fluoride) High Energy Chemistry. 46: 84-90. DOI: 10.1134/S0018143912010031 |
1 |
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| 2012 |
Chen M, Dyer JE, Gates BC, Katz A, Dixon DA. Structures and stability of Ir n(CO) m Molecular Physics. 110: 1977-1992. DOI: 10.1080/00268976.2012.703885 |
1 |
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| 2012 |
Feller D, Peterson KA, Dixon DA. Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies Molecular Physics. 110: 2381-2399. DOI: 10.1080/00268976.2012.684897 |
1 |
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| 2012 |
Marwitz AJV, Lamm AN, Zakharov LN, Vasiliu M, Dixon DA, Liu SY. BN-substituted diphenylacetylene: A basic model for conjugated π-systems containing the BN bond pair Chemical Science. 3: 825-829. DOI: 10.1039/c1sc00500f |
1 |
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| 2012 |
Vasiliu M, Arduengo AJ, Dixon DA. Computational studies of the properties of Azole· x BH 3 adducts for chemical hydrogen storage systems Journal of Physical Chemistry C. 116: 22196-22211. DOI: 10.1021/jp306600c |
1 |
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| 2012 |
Vasiliu M, Jones AJ, Guynn K, Dixon DA. Prediction of the thermodynamic properties of key products and intermediates from biomass. II Journal of Physical Chemistry C. 116: 20738-20754. DOI: 10.1021/jp306596d |
1 |
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| 2012 |
Stott AC, Vaid TP, Bylaska EJ, Dixon DA. Tuning band gap energies in Pb 3(C 6X 6) extended solid-state structures Journal of Physical Chemistry C. 116: 8370-8378. DOI: 10.1021/jp211967u |
1 |
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| 2012 |
Fang Z, Outlaw MD, Smith KK, Gist NW, Li S, Dixon DA, Gole JL. Computational study of the hydrolysis reactions of small MO 2 (M = Zr and Hf) nanoclusters with water Journal of Physical Chemistry C. 116: 8475-8492. DOI: 10.1021/jp210867w |
1 |
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| 2012 |
Mikulas T, Fang Z, Gole JL, White MG, Dixon DA. The presence of Ti(II) centers in doped nanoscale TiO 2 and TiO 2-xN x Chemical Physics Letters. 539: 58-63. DOI: 10.1016/j.cplett.2012.04.010 |
1 |
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| 2012 |
Dixon DA, Feller D, Peterson KA. A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions Across the Periodic Table Annual Reports in Computational Chemistry. 8: 1-28. DOI: 10.1016/B978-0-444-59440-2.00001-6 |
1 |
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| 2012 |
Peterson KA, Feller D, Dixon DA. Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges Theoretical Chemistry Accounts. 131: 1-20. DOI: 10.1007/s00214-011-1079-5 |
1 |
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| 2011 |
Feller D, Vasiliu M, Grant DJ, Dixon DA. Thermodynamic properties of arsenic compounds and the heat of formation of the As atom from high level electronic structure calculations. The Journal of Physical Chemistry. A. 115: 14667-76. PMID 22091635 DOI: 10.1021/jp209097x |
1 |
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| 2011 |
Gong Y, Andrews L, Chen M, Dixon DA. Reactions of late lanthanide metal atoms and methanol in solid argon: a matrix isolation infrared spectroscopic and theoretical study. The Journal of Physical Chemistry. A. 115: 14581-92. PMID 22054215 DOI: 10.1021/jp209135a |
1 |
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| 2011 |
Andrews L, Gong Y, Liang B, Jackson VE, Flamerich R, Li S, Dixon DA. Matrix infrared spectra and theoretical studies of thorium oxide species: ThOx and Th2Oy. The Journal of Physical Chemistry. A. 115: 14407-16. PMID 22035106 DOI: 10.1021/jp208926m |
1 |
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| 2011 |
Knope KE, Wilson RE, Vasiliu M, Dixon DA, Soderholm L. Thorium(IV) molecular clusters with a hexanuclear Th core. Inorganic Chemistry. 50: 9696-704. PMID 21902191 DOI: 10.1021/ic2014946 |
1 |
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| 2011 |
Lamm AN, Garner EB, Dixon DA, Liu SY. Nucleophilic aromatic substitution reactions of 1,2-dihydro-1,2-azaborine. Angewandte Chemie (International Ed. in English). 50: 8157-60. PMID 21751320 DOI: 10.1002/anie.201103192 |
1 |
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| 2011 |
Tai TB, Nhat PV, Nguyen MT, Li S, Dixon DA. Electronic structure and thermochemical properties of small neutral and cationic lithium clusters and boron-doped lithium clusters: Li(n)(0/+) and Li(n)B(0/+) (n = 1-8). The Journal of Physical Chemistry. A. 115: 7673-86. PMID 21671620 DOI: 10.1021/jp200992u |
1 |
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| 2011 |
Chen M, Dixon DA, Wang X, Cho HG, Andrews L. Matrix infrared spectroscopic and electronic structure investigations of the lanthanide metal atom-methyl fluoride reaction products CH3-LnF and CH2-LnHF: the formation of single carbon-lanthanide metal bonds. The Journal of Physical Chemistry. A. 115: 5609-24. PMID 21563748 DOI: 10.1021/jp2009572 |
1 |
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| 2011 |
Sutton AD, Burrell AK, Dixon DA, Garner EB, Gordon JC, Nakagawa T, Ott KC, Robinson JP, Vasiliu M. Regeneration of ammonia borane spent fuel by direct reaction with hydrazine and liquid ammonia. Science (New York, N.Y.). 331: 1426-9. PMID 21415349 DOI: 10.1126/science.1199003 |
1 |
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| 2011 |
Christe KO, Haiges R, Boatz JA, Jenkins HD, Garner EB, Dixon DA. Why are [P(C6H5)4](+)N3- and [As(C6H5)4](+)N3- ionic salts and Sb(C6H5)4N3 and Bi(C6H5)4N3 covalent solids? A theoretical study provides an unexpected answer. Inorganic Chemistry. 50: 3752-6. PMID 21410183 DOI: 10.1021/ic2001078 |
1 |
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| 2011 |
Wang X, Cho HG, Andrews L, Chen M, Dixon DA, Hu HS, Li J. Matrix infrared spectroscopic and computational investigations of the lanthanide-methylene complexes CH2LnF2 with single Ln-C bonds. The Journal of Physical Chemistry. A. 115: 1913-21. PMID 21332181 DOI: 10.1021/jp111592e |
1 |
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| 2011 |
Feller D, Peterson KA, Dixon DA. Ab initio coupled cluster determination of the heats of formation of C2H2F2, C2F2, and C2F4. The Journal of Physical Chemistry. A. 115: 1440-51. PMID 21306144 DOI: 10.1021/jp111644h |
1 |
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| 2011 |
Grant DJ, Wang TH, Vasiliu M, Dixon DA, Christe KO. F+ and F⁻ affinities of simple N(x)F(y) and O(x)F(y) compounds. Inorganic Chemistry. 50: 1914-25. PMID 21271710 DOI: 10.1021/ic102310v |
1 |
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| 2011 |
Olkhov YA, Allayarov SR, Nikolskii VG, Dixon DA. Effect of gamma-irradiation on morphology of copolymer of tetrafluoroethylene with hexafluoropropylene as revealed by thermomechanical analysis and radiothermoluminescence High Energy Chemistry. 45: 104-114. DOI: 10.1134/S0018143911010115 |
1 |
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| 2011 |
Allayarov SR, Kim IP, Konovalikhin SV, Dixon DA. The study of polymerization initiated by gamma-irradiated perfluoroacids and their derivatives High Energy Chemistry. 45: 29-36. DOI: 10.1134/S0018143911010024 |
1 |
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| 2011 |
Gong Y, Wang X, Andrews L, Chen M, Dixon DA. Infrared spectra and quantum chemical calculations of the bridge-bonded HC(F)LnF2 (Ln = La-Lu) complexes Organometallics. 30: 4443-4452. DOI: 10.1021/om200533q |
1 |
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| 2011 |
Li S, Dixon DA. Structural and electronic near degeneracy of M3O 9 - (M = Cr, Mo, W) Journal of Physical Chemistry C. 115: 19190-19196. DOI: 10.1021/jp2038703 |
1 |
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| 2011 |
Vasiliu M, Li S, Arduengo AJ, Dixon DA. Bond energies in models of the schrock metathesis catalyst Journal of Physical Chemistry C. 115: 12106-12120. DOI: 10.1021/jp202668p |
1 |
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| 2011 |
Li K, Li S, Li N, Klein TM, Dixon DA. Tetrakis(ethylmethylamido) hafnium adsorption and reaction on hydrogen-terminated Si(100) surfaces Journal of Physical Chemistry C. 115: 18560-18571. DOI: 10.1021/jp111600v |
1 |
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| 2011 |
Li S, Guenther CL, Kelley MS, Dixon DA. Molecular structures, acid-base properties, and formation of group 6 transition metal hydroxides Journal of Physical Chemistry C. 115: 8072-8103. DOI: 10.1021/jp111031x |
1 |
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| 2011 |
Wang TH, Fang Z, Gist NW, Li S, Dixon DA, Gole JL. Computational study of the hydrolysis reactions of the ground and first excited triplet states of small TiO2 nanoclusters Journal of Physical Chemistry C. 115: 9344-9360. DOI: 10.1021/jp111026x |
1 |
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| 2011 |
Christe KO, Dixon DA, Haiges R, Hopfinger M, Jackson VE, Klapötke TM, Krumm B, Scherr M. Selenium(IV) fluoride and oxofluoride anions (Journal of Fluorine Chemistry (2010) 131, (791-799) DOI: 10.1016/j.jfluchem.2010.04.009) Journal of Fluorine Chemistry. 132: 373. DOI: 10.1016/j.jfluchem.2011.03.012 |
1 |
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| 2011 |
Wang TH, Gole JL, White MG, Watkins C, Street SC, Fang Z, Dixon DA. The surprising oxidation state of fumed silica and the nature of water binding to silicon oxides and hydroxides Chemical Physics Letters. 501: 159-165. DOI: 10.1016/j.cplett.2010.11.013 |
1 |
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| 2011 |
Uzun A, Dixon DA, Gates BC. Prototype Supported Metal Cluster Catalysts: Ir4 and Ir6 Chemcatchem. 3: 95-107. DOI: 10.1002/cctc.201000271 |
1 |
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| 2011 |
Allayarov SR, Ilyin AN, Olkhov YA, Allayarova UY, Dixon DA. Emulsion copolymerization of tetrafluoroethylene with ω- chlorotetrafluoroethyltrifluorovinyl ether and the synthesized copolymer properties Journal of Applied Polymer Science. 121: 2489-2499. DOI: 10.1002/app.33808 |
1 |
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| 2011 |
Li K, Zhang L, Dixon DA, Klein TM. Undulating topography of HfO 2 thin films deposited in a mesoscale reactor using hafnium (IV) tert butoxide Aiche Journal. 57: 2989-2996. DOI: 10.1002/aic.12504 |
1 |
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| 2011 |
Ol'khov YA, Allayarov SR, Kochetkova GV, Dixon DA. The dependence of the molecular topological structure of polytetrafluoroethylene on the technological aspects of industrial synthesis. Part 1: Thermomechanical spectroscopy International Polymer Science and Technology. 38: 39-43. |
1 |
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| 2011 |
Ramsay R, Dixon DA, Vasiliu M, Guynn K. Modeling the pathways for forming biofuels from biomass Acs National Meeting Book of Abstracts. |
1 |
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| 2010 |
Campbell PG, Abbey ER, Neiner D, Grant DJ, Dixon DA, Liu SY. Resonance stabilization energy of 1,2-azaborines: a quantitative experimental study by reaction calorimetry. Journal of the American Chemical Society. 132: 18048-50. PMID 21141893 DOI: 10.1021/ja109596m |
1 |
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| 2010 |
Bylaska EJ, Glaesemann KR, Felmy AR, Vasiliu M, Dixon DA, Tratnyek PG. Free energies for degradation reactions of 1,2,3-trichloropropane from ab initio electronic structure theory. The Journal of Physical Chemistry. A. 114: 12269-82. PMID 21038905 DOI: 10.1021/jp105726u |
1 |
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| 2010 |
Potter RG, Camaioni DM, Vasiliu M, Dixon DA. Thermochemistry of Lewis adducts of BH3 and nucleophilic substitution of triethylamine on NH3BH3 in tetrahydrofuran. Inorganic Chemistry. 49: 10512-21. PMID 20932027 DOI: 10.1021/ic101481c |
1 |
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| 2010 |
Vasiliu M, Feller D, Gole JL, Dixon DA. Structures and heats of formation of simple alkaline earth metal compounds: fluorides, chlorides, oxides, and hydroxides for Be, Mg, and Ca. The Journal of Physical Chemistry. A. 114: 9349-58. PMID 20690628 DOI: 10.1021/jp1050657 |
1 |
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| 2010 |
Craciun R, Long RT, Dixon DA, Christe KO. Electron affinities, fluoride affinities, and heats of formation of the second row transition metal hexafluorides: MF(6) (M = Mo, Tc, Ru, Rh, Pd, Ag). The Journal of Physical Chemistry. A. 114: 7571-82. PMID 20586405 DOI: 10.1021/jp1022949 |
1 |
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| 2010 |
Wang TH, Navarrete-López AM, Li S, Dixon DA, Gole JL. Hydrolysis of TiCl(4): initial steps in the production of TiO(2). The Journal of Physical Chemistry. A. 114: 7561-70. PMID 20575575 DOI: 10.1021/jp102020h |
1 |
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| 2010 |
Ogino I, Chen M, Dyer J, Kletnieks PW, Haw JF, Dixon DA, Gates BC. A zeolite-supported molecular ruthenium complex with eta6-C6H6 ligands: chemistry elucidated by using spectroscopy and density functional theory. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 7427-36. PMID 20540045 DOI: 10.1002/chem.201000303 |
1 |
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| 2010 |
Christe KO, Dixon DA, Grant DJ, Haiges R, Tham FS, Vij A, Vij V, Wang TH, Wilson WW. Dinitrogen difluoride chemistry. improved syntheses of cis- and trans-N2F2, synthesis and characterization of N2F(+)Sn2F9(-), ordered crystal structure of N2F(+)Sb2F11(-), high-level electronic structure calculations of cis-N2F2, trans-N2F2, F2N=N, and N2F(+), and Mechanism of the trans-cis isomerization of N2F2. Inorganic Chemistry. 49: 6823-33. PMID 20465274 DOI: 10.1021/ic100471s |
1 |
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| 2010 |
Craciun R, Vincent AJ, Shaughnessy KH, Dixon DA. Prediction of reliable metal-PH3 bond energies for Ni, Pd, and Pt in the 0 and +2 oxidation states. Inorganic Chemistry. 49: 5546-53. PMID 20438058 DOI: 10.1021/ic1004853 |
1 |
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| 2010 |
Campbell PG, Zakharov LN, Grant DJ, Dixon DA, Liu SY. Hydrogen storage by boron-nitrogen heterocycles: a simple route for spent fuel regeneration. Journal of the American Chemical Society. 132: 3289-91. PMID 20214402 DOI: 10.1021/ja9106622 |
1 |
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| 2010 |
Vasiliu M, Li S, Peterson KA, Feller D, Gole JL, Dixon DA. Structures and heats of formation of simple alkali metal compounds: hydrides, chlorides, fluorides, hydroxides, and oxides for Li, Na, and K. The Journal of Physical Chemistry. A. 114: 4272-81. PMID 20201583 DOI: 10.1021/jp911735c |
1 |
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| 2010 |
Grant DJ, Garner EB, Matus MH, Nguyen MT, Peterson KA, Francisco JS, Dixon DA. Thermodynamic properties of the XO(2), X(2)O, XYO, X(2)O(2), and XYO(2) (X, Y = Cl, Br, and I) isomers. The Journal of Physical Chemistry. A. 114: 4254-65. PMID 20187618 DOI: 10.1021/jp911320p |
1 |
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| 2010 |
Li S, Dixon DA. Molecular structures and energetics of the (ZrO(2))(n) and (HfO(2))(n) (n = 1-4) clusters and their anions. The Journal of Physical Chemistry. A. 114: 2665-83. PMID 20128586 DOI: 10.1021/jp910310j |
1 |
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| 2010 |
Matus MH, Liu SY, Dixon DA. Dehydrogenation reactions of cyclic C(2)B(2)N(2)H(12) and C(4)BNH(12) isomers. The Journal of Physical Chemistry. A. 114: 2644-54. PMID 20112904 DOI: 10.1021/jp9102838 |
0.96 |
|
| 2010 |
Tai TB, Nguyen MT, Dixon DA. Thermochemical properties and electronic structure of boron oxides BnOm (n = 5-10, m = 1-2) and their anions. The Journal of Physical Chemistry. A. 114: 2893-912. PMID 20112902 DOI: 10.1021/jp909512m |
0.72 |
|
| 2010 |
Craciun R, Picone D, Long RT, Li S, Dixon DA, Peterson KA, Christe KO. Third row transition metal hexafluorides, extraordinary oxidizers, and Lewis acids: electron affinities, fluoride affinities, and heats of formation of WF6, ReF6, OsF6, IrF6, PtF6, and AuF6. Inorganic Chemistry. 49: 1056-70. PMID 20052991 DOI: 10.1021/ic901967h |
1 |
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| 2010 |
Truong BT, Grant DJ, Nguyen MT, Dixon DA. Thermochemistry and electronic structure of small boron clusters (B(n), n = 5-13) and their anions. The Journal of Physical Chemistry. A. 114: 994-1007. PMID 20000610 DOI: 10.1021/jp9085848 |
1 |
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| 2010 |
Grant DJ, Wang TH, Dixon DA, Christe KO. Heats of formation of XeF(3)(+), XeF(3)(-), XeF(5)(+), XeF(7)(+), XeF(7)(-), and XeF(8) from high level electronic structure calculations. Inorganic Chemistry. 49: 261-70. PMID 19994867 DOI: 10.1021/ic901956g |
1 |
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| 2010 |
Feller D, Peterson KA, Dixon DA. Refined theoretical estimates of the atomization energies and molecular structures of selected small oxygen fluorides. The Journal of Physical Chemistry. A. 114: 613-23. PMID 19968310 DOI: 10.1021/jp908128g |
1 |
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| 2010 |
Kim IP, Allayarov SR, Baibikov FA, Dixon DA. Radiation polymerization and copolymerization of fluorinated acrylates and methacrylates induced by γ-rays High Energy Chemistry. 44: 455-461. DOI: 10.1134/S0018143910060020 |
1 |
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| 2010 |
Stott AC, Brauer JI, Garg A, Pepper SV, Abel PB, Dellacorte C, Noebe RD, Glennon G, Bylaska E, Dixon DA. Bonding and microstructural stability in Ni55Ti45 studied by experimental and theoretical methods Journal of Physical Chemistry C. 114: 19704-19713. DOI: 10.1021/jp103552s |
1 |
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| 2010 |
Rustad JR, Casey WH, Yin QZ, Bylaska EJ, Felmy AR, Bogatko SA, Jackson VE, Dixon DA. Isotopic fractionation of Mg2+(aq), Ca2+(aq), and Fe2+(aq) with carbonate minerals Geochimica Et Cosmochimica Acta. 74: 6301-6323. DOI: 10.1016/j.gca.2010.08.018 |
1 |
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| 2010 |
Gole JL, Ozdemir S, Prokes SM, Dixon DA. Active nanostructures at interfaces for photocatalytic reactors and low-power consumption sensors Materials Research Society Symposium Proceedings. 1257: 123-128. |
1 |
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| 2009 |
Rustad JR, Dixon DA. Prediction of iron-isotope fractionation between hematite (alpha-Fe2O3) and ferric and ferrous iron in aqueous solution from density functional theory. The Journal of Physical Chemistry. A. 113: 12249-55. PMID 19817377 DOI: 10.1021/jp9065373 |
1 |
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| 2009 |
Vinh-Son N, Swinnen S, Matus MH, Nguyen MT, Dixon DA. The effect of the NH2 substituent on NH3: hydrazine as an alternative for ammonia in hydrogen release in the presence of boranes and alanes. Physical Chemistry Chemical Physics : Pccp. 11: 6339-44. PMID 19809664 DOI: 10.1039/b823358f |
1 |
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| 2009 |
Li S, Zhai HJ, Wang LS, Dixon DA. Structural and electronic properties of reduced transition metal oxide clusters, M3O8 and M3O8- (M = Cr, W), from photoelectron spectroscopy and quantum chemical calculations. The Journal of Physical Chemistry. A. 113: 11273-88. PMID 19785452 DOI: 10.1021/jp9082008 |
1 |
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| 2009 |
Grant DJ, Dixon DA, Francisco JS, Feller D, Peterson KA. Heats of formation of the H1,2OmSn (m, n = 0-3) molecules from electronic structure calculations. The Journal of Physical Chemistry. A. 113: 11343-53. PMID 19780577 DOI: 10.1021/jp905847e |
1 |
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| 2009 |
Grant DJ, Dixon DA, Camaioni D, Potter RG, Christe KO. Lewis acidities and hydride, fluoride, and X- affinities of the BH(3-n)Xn compounds for (X = F, Cl, Br, I, NH2, OH, and SH) from coupled cluster theory. Inorganic Chemistry. 48: 8811-21. PMID 19697951 DOI: 10.1021/ic901092x |
1 |
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| 2009 |
Liang AJ, Craciun R, Chen M, Kelly TG, Kletnieks PW, Haw JF, Dixon DA, Gates BC. Zeolite-supported organorhodium fragments: essentially molecular surface chemistry elucidated with spectroscopy and theory. Journal of the American Chemical Society. 131: 8460-73. PMID 19530728 DOI: 10.1021/ja900041n |
1 |
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| 2009 |
Li S, Hennigan JM, Dixon DA, Peterson KA. Accurate thermochemistry for transition metal oxide clusters. The Journal of Physical Chemistry. A. 113: 7861-77. PMID 19518063 DOI: 10.1021/jp810182a |
1 |
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| 2009 |
Davis BL, Dixon DA, Garner EB, Gordon JC, Matus MH, Scott B, Stephens FH. Efficient regeneration of partially spent ammonia borane fuel. Angewandte Chemie (International Ed. in English). 48: 6812-6. PMID 19514023 DOI: 10.1002/anie.200900680 |
0.92 |
|
| 2009 |
Konovalova TA, Li S, Polyakov NE, Focsan AL, Dixon DA, Kispert LD. Measuring Ti(III)-carotenoid radical interspin distances in TiMCM-41 by pulsed EPR relaxation enhancement method. The Journal of Physical Chemistry. B. 113: 8704-16. PMID 19492795 DOI: 10.1021/jp811369h |
1 |
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| 2009 |
Grant DJ, Matus MH, Anderson KD, Camaioni DM, Neufeldt SR, Lane CF, Dixon DA. Thermochemistry for the dehydrogenation of methyl-substituted ammonia borane compounds. The Journal of Physical Chemistry. A. 113: 6121-32. PMID 19422181 DOI: 10.1021/jp902196d |
1 |
|
| 2009 |
Nguyen MT, Matus MH, Ngan VT, Grant DJ, Dixon DA. Thermochemistry and electronic structure of small boron and boron oxide clusters and their anions. The Journal of Physical Chemistry. A. 113: 4895-909. PMID 19331375 DOI: 10.1021/jp811391v |
1 |
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| 2009 |
Grant DJ, Dixon DA. Heats of formation and bond dissociation energies of the halosilanes, methylhalosilanes, and halomethylsilanes. The Journal of Physical Chemistry. A. 113: 3656-61. PMID 19320492 DOI: 10.1021/jp811386v |
1 |
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| 2009 |
Grant DJ, Dixon DA. Heats of formation and bond energies of the H(3-n)BX(n) compounds for (X = F, Cl, Br, I, NH2, OH, and SH). The Journal of Physical Chemistry. A. 113: 777-87. PMID 19177624 |
1 |
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| 2009 |
Grant DJ, Arduengo AJ, Dixon DA. Diammoniosilane: computational prediction of the thermodynamic properties of a potential chemical hydrogen storage system. The Journal of Physical Chemistry. A. 113: 750-5. PMID 19123851 DOI: 10.1021/jp807870w |
1 |
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| 2009 |
Marwitz AJ, Matus MH, Zakharov LN, Dixon DA, Liu SY. A hybrid organic/inorganic benzene. Angewandte Chemie (International Ed. in English). 48: 973-7. PMID 19105174 DOI: 10.1002/anie.200805554 |
0.96 |
|
| 2009 |
Grant DJ, Dixon DA. Heats of formation and bond energies of the H (3-n)BX n compounds for (X = F, CI, Br, I, NH 2, OH, and SH) Journal of Physical Chemistry A. 113: 777-787. DOI: 10.1021/jp806627r |
1 |
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| 2009 |
Wan H, Li S, Konovalova TA, Zhou Y, Thrasher JS, Dixon DA, Street SC. Experimental and theoretical studies of the photoreduction of metal ion - Dendrimer complexes: Observation of a delocalized organic radical Journal of Physical Chemistry C. 113: 5358-5367. DOI: 10.1021/jp804717u |
1 |
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| 2008 |
Pons V, Baker RT, Szymczak NK, Heldebrant DJ, Linehan JC, Matus MH, Grant DJ, Dixon DA. Coordination of aminoborane, NH(2)BH(2), dictates selectivity and extent of H(2) release in metal-catalysed ammonia borane dehydrogenation. Chemical Communications (Cambridge, England). 6597-9. PMID 19057791 DOI: 10.1039/b809190k |
1 |
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| 2008 |
Feller D, Peterson KA, Dixon DA. A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures. The Journal of Chemical Physics. 129: 204105. PMID 19045850 DOI: 10.1063/1.3008061 |
1 |
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| 2008 |
Nguyen MT, Matus MH, Jackson VE, Vu TN, Rustad JR, Dixon DA. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation. The Journal of Physical Chemistry. A. 112: 10386-98. PMID 18816037 DOI: 10.1021/jp804715j |
0.92 |
|
| 2008 |
Matus MH, Nguyen MT, Dixon DA, Peterson KA, Francisco JS. ClClO2 is the most stable isomer of Cl2O2. Accurate coupled cluster energetics and electronic spectra of Cl2O2 isomers. The Journal of Physical Chemistry. A. 112: 9623-7. PMID 18778040 DOI: 10.1021/jp806220r |
1 |
|
| 2008 |
Nguyen VS, Matus MH, Nguyen MT, Dixon DA. Reactions of diborane with ammonia and ammonia borane: catalytic effects for multiple pathways for hydrogen release. The Journal of Physical Chemistry. A. 112: 9946-54. PMID 18767778 DOI: 10.1021/jp804714r |
0.92 |
|
| 2008 |
Li S, Dixon DA. Molecular structures and energetics of the (TiO2)n (n = 1-4) clusters and their anions. The Journal of Physical Chemistry. A. 112: 6646-66. PMID 18578514 DOI: 10.1021/jp800170q |
1 |
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| 2008 |
Dixon DA, Grant DJ, Christe KO, Peterson KA. Structure and heats of formation of iodine fluorides and the respective closed-shell ions from CCSD(T) electronic structure calculations and reliable prediction of the steric activity of the free-valence electron pair in ClF6-, BrF6-, and IF6-. Inorganic Chemistry. 47: 5485-94. PMID 18476690 DOI: 10.1021/ic800021h |
1 |
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| 2008 |
Matus MH, Nguyen MT, Dixon DA, Christe KO. Thermochemical parameters of CHFO and CF2O. The Journal of Physical Chemistry. A. 112: 4973-81. PMID 18476680 DOI: 10.1021/jp800103y |
0.92 |
|
| 2008 |
Grant DJ, Dixon DA, Kemeny AE, Francisco JS. Structures and heats of formation of the neutral and ionic PNO, NOP, and NPO systems from electronic structure calculations. The Journal of Chemical Physics. 128: 164305. PMID 18447437 DOI: 10.1063/1.2902983 |
1 |
|
| 2008 |
Li S, Peterson KA, Dixon DA. Benchmark calculations on the adiabatic ionization potentials of M-NH(3) (M=Na,Al,Ga,In,Cu,Ag). The Journal of Chemical Physics. 128: 154301. PMID 18433203 DOI: 10.1063/1.2834923 |
1 |
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| 2008 |
Grant DJ, Matus MH, Switzer JR, Dixon DA, Francisco JS, Christe KO. Bond dissociation energies in second-row compounds. The Journal of Physical Chemistry. A. 112: 3145-56. PMID 18351757 DOI: 10.1021/jp710373e |
1 |
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| 2008 |
Jackson VE, Craciun R, Dixon DA, Peterson KA, de Jong WA. Prediction of vibrational frequencies of UO2(2+) at the CCSD(T) level. The Journal of Physical Chemistry. A. 112: 4095-9. PMID 18348547 DOI: 10.1021/jp710334b |
1 |
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| 2008 |
Zhai HJ, Li S, Dixon DA, Wang LS. Probing the electronic and structural properties of chromium oxide clusters (CrO3)n(-) and (CrO3)n (n = 1-5): photoelectron spectroscopy and density functional calculations. Journal of the American Chemical Society. 130: 5167-77. PMID 18327905 DOI: 10.1021/ja077984d |
1 |
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| 2008 |
Focsan AL, Bowman MK, Konovalova TA, Molnár P, Deli J, Dixon DA, Kispert LD. Pulsed EPR and DFT characterization of radicals produced by photo-oxidation of zeaxanthin and violaxanthin on silica-alumina. The Journal of Physical Chemistry. B. 112: 1806-19. PMID 18205344 DOI: 10.1021/jp0765650 |
1 |
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| 2008 |
Nguyen MT, Matus MH, Vu TN, Haiges R, Christe KO, Dixon DA. Energetics and mechanism of the decomposition of trifluoromethanol. The Journal of Physical Chemistry. A. 112: 1298-312. PMID 18205340 DOI: 10.1021/jp709796n |
0.92 |
|
| 2008 |
Rustad JR, Nelmes SL, Jackson VE, Dixon DA. Quantum-chemical calculations of carbon-isotope fractionation in CO2(g), aqueous carbonate species, and carbonate minerals. The Journal of Physical Chemistry. A. 112: 542-55. PMID 18166027 DOI: 10.1021/jp076103m |
0.88 |
|
| 2008 |
Nguyen MT, Matus MH, Lester WA, Dixon DA. Heats of formation of triplet ethylene, ethylidene, and acetylene. The Journal of Physical Chemistry. A. 112: 2082-7. PMID 18047300 DOI: 10.1021/jp074769a |
0.92 |
|
| 2008 |
Moore LR, Western EC, Craciun R, Spruell JM, Dixon DA, O'Halloran KP, Shaughnessy KH. Sterically demanding, sulfonated, triarylphosphines: Application to palladium-catalyzed cross-coupling, steric and electronic properties, and coordination chemistry Organometallics. 27: 576-593. DOI: 10.1021/om7008606 |
1 |
|
| 2008 |
Matus MH, Nguyen MT, Dixon DA, Christe KO. Thermochemical parameters of CHFO and CF2O Journal of Physical Chemistry A. 112: 4973-4981. DOI: 10.1021/jp800103y |
1 |
|
| 2008 |
Nguyen MT, Matus MH, Ngan VT, Haiges R, Christe KO, Dixon DA. Energetics and mechanism of the decomposition of trifluoromethanol Journal of Physical Chemistry A. 112: 1298-1312. DOI: 10.1021/jp709796n |
1 |
|
| 2008 |
Dixon DA, Grant DJ, Christe KO, Peterson KA. Structure and heats of formation of iodine fluorides and the respective closed-shell ions from CCSD(T) electronic structure calculations and reliable prediction of the steric activity of the free-valence electron pair in CIF 6 -, BrF6 -, and IF6 - Inorganic Chemistry. 47: 5485-5494. DOI: 10.1021/ic800021h |
1 |
|
| 2007 |
Matus MH, Dixon DA, Peterson KA, Harkless JA, Francisco JS. Coupled-cluster study of the electronic structure and energetics of tetrasulfur, S4. The Journal of Chemical Physics. 127: 174305. PMID 17994816 DOI: 10.1063/1.2774973 |
1 |
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| 2007 |
Li S, Dixon DA. Benchmark calculations on the electron detachment energies of MO3* and M2O6* (M = Cr, Mo, W). The Journal of Physical Chemistry. A. 111: 11908-21. PMID 17958402 DOI: 10.1021/jp074768i |
1 |
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| 2007 |
Dixon DA, Wang TH, Grant DJ, Peterson KA, Christe KO, Schrobilgen GJ. Heats of formation of krypton fluorides and stability predictions for KrF4 and KrF6 from high level electronic structure calculations. Inorganic Chemistry. 46: 10016-21. PMID 17941630 DOI: 10.1021/ic701313h |
1 |
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| 2007 |
Li S, Dixon DA. Low-lying electronic states of M(3)O(9)(-) and M(3)O(9)(2-) (M = Mo, W). The Journal of Physical Chemistry. A. 111: 11093-9. PMID 17929780 DOI: 10.1021/jp074187t |
1 |
|
| 2007 |
Nguyen VS, Matus MH, Grant DJ, Nguyen MT, Dixon DA. Computational study of the release of H2 from ammonia borane dimer (BH3NH3)2 and its ion pair isomers. The Journal of Physical Chemistry. A. 111: 8844-56. PMID 17705356 DOI: 10.1021/jp0732007 |
1 |
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| 2007 |
Nguyen MT, Matus MH, Dixon DA. Heats of formation of boron hydride anions and dianions and their ammonium salts [BnHmy-][NH4+]y with y=1-2. Inorganic Chemistry. 46: 7561-70. PMID 17691770 DOI: 10.1021/ic700941c |
0.92 |
|
| 2007 |
Kletnieks PW, Liang AJ, Craciun R, Ehresmann JO, Marcus DM, Bhirud VA, Klaric MM, Hayman MJ, Guenther DR, Bagatchenko OP, Dixon DA, Gates BC, Haw JF. Molecular heterogeneous catalysis: a single-site zeolite-supported rhodium complex for acetylene cyclotrimerization. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 7294-304. PMID 17685381 DOI: 10.1002/chem.200700721 |
1 |
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| 2007 |
Grant DJ, Dixon DA, Francisco JS. Coupled cluster study of the energetic properties of S2x (x=0,+1,1). The Journal of Chemical Physics. 126: 144308. PMID 17444713 DOI: 10.1063/1.2715580 |
1 |
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| 2007 |
Matus MH, Anderson KD, Camaioni DM, Autrey ST, Dixon DA. Reliable predictions of the thermochemistry of boron-nitrogen hydrogen storage compounds: BxNxHy, x = 2, 3. The Journal of Physical Chemistry. A. 111: 4411-21. PMID 17444621 DOI: 10.1021/jp070931y |
1 |
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| 2007 |
Gutowski KE, Rogers RD, Dixon DA. Accurate thermochemical properties for energetic materials applications. II. Heats of formation of imidazolium-, 1,2,4-triazolium-, and tetrazolium-based energetic salts from isodesmic and lattice energy calculations. The Journal of Physical Chemistry. B. 111: 4788-800. PMID 17388432 DOI: 10.1021/jp066420d |
1 |
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| 2007 |
Matus MH, Nguyen MT, Dixon DA. Heats of formation of diphosphene, phosphinophosphinidene, diphosphine, and their methyl derivatives, and mechanism of the borane-assisted hydrogen release. The Journal of Physical Chemistry. A. 111: 1726-36. PMID 17298044 DOI: 10.1021/jp067892v |
0.92 |
|
| 2007 |
Nguyen MT, Nguyen VS, Matus MH, Gopakumar G, Dixon DA. Molecular mechanism for H2 release from BH3NH3, including the catalytic role of the Lewis acid BH3. The Journal of Physical Chemistry. A. 111: 679-90. PMID 17249759 DOI: 10.1021/jp066175y |
0.92 |
|
| 2007 |
Gutowski KE, Cocalia VA, Griffin ST, Bridges NJ, Dixon DA, Rogers RD. Interactions of 1-methylimidazole with UO2(CH3CO2)2 and UO2(NO3)2: structural, spectroscopic, and theoretical evidence for imidazole binding to the uranyl ion. Journal of the American Chemical Society. 129: 526-36. PMID 17227015 DOI: 10.1021/ja064592i |
1 |
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| 2007 |
Matus MH, Nguyen MT, Dixon DA. Theoretical prediction of the heats of formation of C2H5O* radicals derived from ethanol and of the kinetics of beta-C-C scission in the ethoxy radical. The Journal of Physical Chemistry. A. 111: 113-26. PMID 17201394 DOI: 10.1021/jp064086f |
0.92 |
|
| 2007 |
Schneider S, Gerken M, Haiges R, Schroer T, Boatz JA, Dixon DA, Grant DJ, Christe KO. Synthesis and characterization of silyldichloramines, their reactions with F- ions, instability of N2Cl2 and NCl2-, and formation of NCl3. Inorganic Chemistry. 46: 93-102. PMID 17198416 DOI: 10.1021/ic0609103 |
1 |
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| 2007 |
Stephens FH, Baker RT, Matus MH, Grant DJ, Dixon DA. Acid initiation of ammonia-borane dehydrogenation for hydrogen storage. Angewandte Chemie (International Ed. in English). 46: 746-9. PMID 17131438 DOI: 10.1002/anie.200603285 |
1 |
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| 2007 |
Gole JL, Proke SM, White MG, Wang TH, Crachin R, Dixon DA. Evidence for high spin transition metal ion induced infrared spectral enhancement Journal of Physical Chemistry C. 111: 16871-16877. DOI: 10.1021/jp075712r |
1 |
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| 2007 |
Schneider S, Gerken M, Haiges R, Schroer T, Boatz JA, Dixon DA, Grant DJ, Christe KO. Synthesis and characterization of silyldichloramines, their reactions with F- ions, instability of N2Cl2 and NCl 2 -, and formation of NCl3 Inorganic Chemistry. 46: 93-102. DOI: 10.1021/ic0609103 |
1 |
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| 2006 |
Gao Y, Focsan AL, Kispert LD, Dixon DA. Density functional theory study of the beta-carotene radical cation and deprotonated radicals. The Journal of Physical Chemistry. B. 110: 24750-6. PMID 17134239 DOI: 10.1021/jp0643707 |
1 |
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| 2006 |
Grant DJ, Dixon DA. Sigma- and pi-bond strengths in main group 3-5 compounds. The Journal of Physical Chemistry. A. 110: 12955-62. PMID 17125312 DOI: 10.1021/jp065085q |
1 |
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| 2006 |
Gutowski KE, Dixon DA. Ab initio prediction of the gas- and solution-phase acidities of strong Brønsted acids: the calculation of pKa values less than -10. The Journal of Physical Chemistry. A. 110: 12044-54. PMID 17064194 DOI: 10.1021/jp065243d |
1 |
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| 2006 |
Gutowski KE, Rogers RD, Dixon DA. Accurate thermochemical properties for energetic materials applications. I. Heats of formation of nitrogen-containing heterocycles and energetic precursor molecules from electronic structure theory. The Journal of Physical Chemistry. A. 110: 11890-7. PMID 17048822 DOI: 10.1021/jp0643698 |
1 |
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| 2006 |
Gan Z, Grant DJ, Harrison RJ, Dixon DA. The lowest energy states of the group-IIIA-group-VA heteronuclear diatomics: BN, BP, AlN, and AlP from full configuration interaction calculations. The Journal of Chemical Physics. 125: 124311. PMID 17014178 DOI: 10.1063/1.2335446 |
1 |
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| 2006 |
Matus MH, Arduengo AJ, Dixon DA. The heats of formation of diazene, hydrazine, N2H3+, N2H5+, N2H, and N2H3 and the Methyl Derivatives CH3NNH, CH3NNCH3, and CH3HNNHCH3. The Journal of Physical Chemistry. A. 110: 10116-21. PMID 16913686 DOI: 10.1021/jp061854u |
1 |
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| 2006 |
Matus MH, Nguyen MT, Dixon DA. Heats of formation and singlet-triplet separations of hydroxymethylene and 1-hydroxyethylidene. The Journal of Physical Chemistry. A. 110: 8864-71. PMID 16836450 DOI: 10.1021/jp0568069 |
0.92 |
|
| 2006 |
Gutowski KE, Dixon DA. Predicting the energy of the water exchange reaction and free energy of solvation for the uranyl ion in aqueous solution. The Journal of Physical Chemistry. A. 110: 8840-56. PMID 16836448 DOI: 10.1021/jp061851h |
1 |
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| 2006 |
Hill LL, Moore LR, Huang R, Craciun R, Vincent AJ, Dixon DA, Chou J, Woltermann CJ, Shaughnessy KH. Bulky alkylphosphines with neopentyl substituents as ligands in the amination of aryl bromides and chlorides. The Journal of Organic Chemistry. 71: 5117-25. PMID 16808497 DOI: 10.1021/jo060303x |
1 |
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| 2006 |
Shumate WJ, Mattern DL, Jaiswal A, Dixon DA, White TR, Burgess J, Honciuc A, Metzger RM. Spectroscopy and rectification of three donor-sigma-acceptor compounds, consisting of a one-electron donor (pyrene or ferrocene), a one-electron acceptor (perylenebisimide), and a C19 swallowtail. The Journal of Physical Chemistry. B. 110: 11146-59. PMID 16771377 DOI: 10.1021/jp0575512 |
1 |
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| 2006 |
Li S, Dixon DA. Molecular and electronic structures, Brönsted basicities, and Lewis acidities of group VIB transition metal oxide clusters. The Journal of Physical Chemistry. A. 110: 6231-44. PMID 16686456 DOI: 10.1021/jp060735b |
1 |
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| 2006 |
Fir B, Whalen JM, Mercier HP, Dixon DA, Schrobilgen GJ. Syntheses of [F5TeNH3][AsF6], [F5TeN(H)Xe][AsF6], and F5TeNF2 and characterization by multi-NMR and Raman spectroscopy and by electronic structure calculations: the X-ray crystal structures of alpha- and beta-F5TeNH2, [F5TeNH3][AsF6], and [F5TeN(H)Xe][AsF6]. Inorganic Chemistry. 45: 1978-96. PMID 16499359 DOI: 10.1021/ic051451t |
1 |
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| 2006 |
Cho H, Felmy AR, Craciun R, Keenum JP, Shah N, Dixon DA. Solution state structure determination of silicate oligomers by 29SI NMR spectroscopy and molecular modeling. Journal of the American Chemical Society. 128: 2324-35. PMID 16478188 DOI: 10.1021/ja0559202 |
0.76 |
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| 2006 |
Gole JL, Veje E, Egeberg RG, Ferreira da Silva A, Pepe I, Dixon DA. Optical analysis of the light emission from porous silicon: a hybrid polyatom surface-coupled fluorophor. The Journal of Physical Chemistry. B. 110: 2064-73. PMID 16471784 DOI: 10.1021/jp0555302 |
0.8 |
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| 2006 |
Dixon DA, Arduengo AJ. Accurate heats of formation of the "Arduengo-type" carbene and various adducts including H2 from ab initio molecular orbital theory. The Journal of Physical Chemistry. A. 110: 1968-74. PMID 16451031 DOI: 10.1021/jp055527i |
1 |
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| 2006 |
Dixon DA, Francisco JS, Alexeev Y. Thermochemical properties of HxNO molecules and ions from ab initio electronic structure theory. The Journal of Physical Chemistry. A. 110: 185-91. PMID 16392854 DOI: 10.1021/jp054642q |
1 |
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| 2005 |
Dixon DA, Gole JL. Time-dependent density functional theory predictions of the vertical excitation energies of silanones as models for the excitation process in porous silicon. The Journal of Physical Chemistry. B. 109: 14830-5. PMID 16852877 DOI: 10.1021/jp050538x |
1 |
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| 2005 |
Grant DJ, Dixon DA. Thermodynamic properties of molecular borane phosphines, alane amines, and phosphine alanes and the [BH(4)(-)][PH(4)(+)], [AlH(4)(-)][NH(4)(+)], and [AlH(4)(-)][PH(4)(+)] salts for chemical hydrogen storage systems from ab initio electronic structure theory. The Journal of Physical Chemistry. A. 109: 10138-47. PMID 16838934 DOI: 10.1021/jp054152y |
1 |
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| 2005 |
Pollack L, Windus TL, de Jong WA, Dixon DA. Thermodynamic properties of the C5, C6, and C8 n-alkanes from ab initio electronic structure theory. The Journal of Physical Chemistry. A. 109: 6934-8. PMID 16834051 DOI: 10.1021/jp044564r |
1 |
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| 2005 |
Dixon DA, Gutowski M. Thermodynamic properties of molecular borane amines and the [BH4-][NH4+] salt for chemical hydrogen storage systems from ab initio electronic structure theory. The Journal of Physical Chemistry. A. 109: 5129-35. PMID 16833867 DOI: 10.1021/jp0445627 |
1 |
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| 2005 |
Dixon DA, de Jong WA, Peterson KA, McMahon TB. Methyl cation affinities of rare gases and nitrogen and the heat of formation of diazomethane. The Journal of Physical Chemistry. A. 109: 4073-80. PMID 16833729 DOI: 10.1021/jp044561e |
1 |
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| 2005 |
Gutowski KE, Holbrey JD, Rogers RD, Dixon DA. Prediction of the formation and stabilities of energetic salts and ionic liquids based on ab initio electronic structure calculations. The Journal of Physical Chemistry. B. 109: 23196-208. PMID 16375283 DOI: 10.1021/jp053985l |
1 |
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| 2005 |
Waters T, Wang XB, Li S, Kiran B, Dixon DA, Wang LS. Electronic structure of the hydroxo and methoxo oxometalate anions MO3(OH)- and MO3(OCH3)- (M = Cr, Mo, and W). The Journal of Physical Chemistry. A. 109: 11771-80. PMID 16366627 DOI: 10.1021/jp054666x |
1 |
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| 2005 |
de Jong WA, Aprà E, Windus TL, Nichols JA, Harrison RJ, Gutowski KE, Dixon DA. Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials. The Journal of Physical Chemistry. A. 109: 11568-77. PMID 16354049 DOI: 10.1021/jp0541462 |
1 |
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| 2005 |
Dixon DA, de Jong WA, Peterson KA, Christe KO, Schrobilgen GJ. Heats of formation of xenon fluorides and the fluxionality of XeF(6) from high level electronic structure calculations. Journal of the American Chemical Society. 127: 8627-34. PMID 15954767 DOI: 10.1021/ja0423116 |
1 |
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| 2005 |
Lee K, Jockusch S, Turro NJ, French RH, Wheland RC, Lemon MF, Braun AM, Widerschpan T, Dixon DA, Li J, Ivan M, Zimmerman P. 157 nm pellicles (thin films) for photolithography: mechanistic investigation of the VUV and UV-C photolysis of fluorocarbons. Journal of the American Chemical Society. 127: 8320-7. PMID 15941265 DOI: 10.1021/ja0440654 |
1 |
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| 2005 |
Garrett BC, Dixon DA, Camaioni DM, Chipman DM, Johnson MA, Jonah CD, Kimmel GA, Miller JH, Rescigno TN, Rossky PJ, Xantheas SS, Colson SD, Laufer AH, Ray D, Barbara PF, et al. Role of water in electron-initiated processes and radical chemistry: issues and scientific advances. Chemical Reviews. 105: 355-90. PMID 15720157 DOI: 10.1021/cr030453x |
1 |
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| 2005 |
DeVasher RB, Spruell JM, Dixon DA, Broker GA, Griffin ST, Rogers RD, Shaughnessy KH. Experimental and computational study of steric and electronic effects on the coordination of bulky, water-soluble alkylphosphines to palladium under reducing conditions: Correlation to catalytic activity Organometallics. 24: 962-971. DOI: 10.1021/om049241w |
1 |
|
| 2005 |
Gutowski KE, Holbrey JD, Rogers RD, Dixon DA. Prediction of the formation and stabilities of energetic salts and ionic liquids based on ab initio electronic structure calculations Journal of Physical Chemistry B. 109: 23196-23208. DOI: 10.1021/jp053985l |
1 |
|
| 2005 |
Alexeev Y, Windus TL, Zhan CG, Dixon DA. Accurate heats of formation and acidities for H3PO4, H2so4, and H2CO3 from Ab initio electronic structure calculations International Journal of Quantum Chemistry. 102: 775-784. DOI: 10.1002/qua.20359 |
1 |
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| 2004 |
Zhai HJ, Kiran B, Cui LF, Li X, Dixon DA, Wang LS. Electronic structure and chemical bonding in MO(n)- and MO(n) clusters (M = Mo, W; n = 3-5): a photoelectron spectroscopy and ab initio study. Journal of the American Chemical Society. 126: 16134-41. PMID 15584749 DOI: 10.1021/ja046536s |
0.92 |
|
| 2004 |
Hay BP, Gutowski M, Dixon DA, Garza J, Vargas R, Moyer BA. Structural criteria for the rational design of selective ligands: convergent hydrogen bonding sites for the nitrate anion. Journal of the American Chemical Society. 126: 7925-34. PMID 15212541 DOI: 10.1021/ja0487980 |
0.68 |
|
| 2004 |
Dixon DA, Feller D, Christe KO, Wilson WW, Vij A, Vij V, Jenkins HD, Olson RM, Gordon MS. Enthalpies of formation of gas-phase N3, N3-, N5+, and N5- from Ab initio molecular orbital theory, stability predictions for N5(+)N3(-) and N5(+)N5(-), and experimental evidence for the instability of N5(+)N3(-). Journal of the American Chemical Society. 126: 834-43. PMID 14733558 DOI: 10.1021/ja0303182 |
1 |
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| 2004 |
Bylaska EJ, Dixon DA, Felmy AR, Aprà E, Windus TL, Zhan CG, Tratnyek PG. The energetics of the hydrogenolysis, dehydrohalogenation, and hydrolysis of 4,4′-Dichloro-diphenyl-trichloroethane from ab initio electronic structure theory Journal of Physical Chemistry A. 108: 5883-5893. DOI: 10.1021/jp0312316 |
1 |
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| 2003 |
Boatz JA, Christe KO, Dixon DA, Fir BA, Gerken M, Gnann RZ, Mercier HP, Schrobilgen GJ. Synthesis, characterization, and computational study of the trans-IO2F5(2-) anion. Inorganic Chemistry. 42: 5282-92. PMID 12924900 DOI: 10.1021/ic034457w |
1 |
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| 2003 |
Resat H, Ewald JA, Dixon DA, Wiley HS. An integrated model of epidermal growth factor receptor trafficking and signal transduction. Biophysical Journal. 85: 730-43. PMID 12885624 |
1 |
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| 2003 |
Rhee SY, Beavis W, Berardini TZ, Chen G, Dixon D, Doyle A, Garcia-Hernandez M, Huala E, Lander G, Montoya M, Miller N, Mueller LA, Mundodi S, Reiser L, Tacklind J, et al. The Arabidopsis Information Resource (TAIR): a model organism database providing a centralized, curated gateway to Arabidopsis biology, research materials and community. Nucleic Acids Research. 31: 224-8. PMID 12519987 DOI: 10.1093/nar/gkg076 |
0.64 |
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| 2003 |
Hirata S, Zhan CG, Aprà E, Windus TL, Dixon DA. A New, Self-Contained Asymptotic Correction Scheme to Exchange-Correlation Potentials for Time-Dependent Density Functional Theory Journal of Physical Chemistry A. 107: 10154-10158. DOI: 10.1021/jp035667x |
1 |
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| 2003 |
Feller D, Dixon DA. A nonparametrized Ab initio determination of the heat of formation of hydroxylamine, NH2OH Journal of Physical Chemistry A. 107: 10419-10427. DOI: 10.1021/jp030738d |
1 |
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| 2003 |
Zhan CG, Nichols JA, Dixon DA. Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: Molecular properties from density functional theory orbital energies Journal of Physical Chemistry A. 107: 4184-4195. DOI: 10.1021/jp0225774 |
1 |
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| 2003 |
Dixon DA, Feller D, Francisco JS. Molecular structure, vibrational frequencies, and energetics of the HCO, HOCO, and HCO2 anions Journal of Physical Chemistry A. 107: 186-190. DOI: 10.1021/jp0220736 |
1 |
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| 2002 |
Zhan CG, Zheng F, Dixon DA. Electron affinities of Al(n) clusters and multiple-fold aromaticity of the square Al4(2-) structure. Journal of the American Chemical Society. 124: 14795-803. PMID 12465993 DOI: 10.1002/chin.200309001 |
1 |
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| 2002 |
Zhan CG, Dixon DA, Sabri MI, Kim MS, Spencer PS. Theoretical determination of chromophores in the chromogenic effects of aromatic neurotoxicants. Journal of the American Chemical Society. 124: 2744-52. PMID 11890826 |
1 |
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| 2002 |
Gerken M, Dixon DA, Schrobilgen GJ. The OsO(3)F(+) and mu-F(OsO(3)F)(2)(+) cations: their syntheses and study by Raman and (19)F NMR spectroscopy and electron structure calculations and X-ray crystal structures of [OsO(3)F][PnF(6)] (Pn = As, Sb), [OsO(3)F][HF](2)[AsF(6)], [OsO(3)F][HF][SbF(6)], and [OsO(3)F][Sb(3)F(16)]. Inorganic Chemistry. 41: 259-77. PMID 11800614 DOI: 10.1021/ic0107680 |
1 |
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| 2002 |
Hay BP, Dixon DA, Bryan JC, Moyer BA. Crystallographic evidence for oxygen acceptor directionality in oxyanion hydrogen bonds. Journal of the American Chemical Society. 124: 182-3. PMID 11782164 |
0.64 |
|
| 2002 |
Campbell J, Mercier HP, Franke H, Santry DP, Dixon DA, Schrobilgen GJ. Syntheses, crystal structures, and density functional theory calculations of the closo-[1-M(CO)(3)(eta(4)-E(9))](4-) (E = Sn, Pb; M = Mo, W) cluster anions and solution NMR spectroscopic characterization of [1-M(CO)(3)(eta(4)-Sn(9))](4-) (M = Cr, Mo, W). Inorganic Chemistry. 41: 86-107. PMID 11782147 DOI: 10.1021/ic010695k |
1 |
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| 2002 |
Bylaska EJ, Dixon DA, Felmy AR, Tratnyek PG. One-electron reduction of substituted chlorinated methanes as determined from ab initio electronic structure theory Journal of Physical Chemistry A. 106: 11581-11593. DOI: 10.1021/jp021327k |
1 |
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| 2002 |
Zhan CG, Dixon DA. A density functional theory approach to the development of Q-e parameters for the prediction of reactivity in free-radical copolymerizations Journal of Physical Chemistry A. 106: 10311-10325. DOI: 10.1021/jp020497u |
1 |
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| 2002 |
Zhan CG, Dixon DA. First-principles determination of the absolute hydration free energy of the hydroxide ion Journal of Physical Chemistry A. 106: 9737-9744. DOI: 10.1021/jp014533l |
1 |
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| 2002 |
Ruscic B, Wagner AF, Harding LB, Asher RL, Feller D, Dixon DA, Peterson KA, Song Y, Qian X, Ng CY, Liu J, Chen W, Schwenke DW. On the enthalpy of formation of hydroxyl radical and gas-phase bond dissociation energies of water and hydroxyl Journal of Physical Chemistry A. 106: 2727-2747. DOI: 10.1021/jp013909s |
1 |
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| 2002 |
Zhan CG, Dixon DA. Electronic excitations in pyrrole: A test case for determination of chromophores in the chromogenic effects of neurotoxic hydrocarbons by time-dependent density functional theory and single-excitation configuration interaction methods Journal of Molecular Spectroscopy. 216: 81-89. DOI: 10.1006/jmsp.2002.8622 |
1 |
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| 2001 |
Pirani AM, Mercier HP, Dixon DA, Borrmann H, Schrobilgen GJ. Syntheses, vibrational spectra, and theoretical studies of the adamantanoid Sn(4)Ch(10)(4-) (Ch = Se, Te) anions: X-ray crystal structures of [18-crown-6-K](4)[Sn4Se10]*5en and [18-crown-6-K](4)[Sn4Te10]*3en*2THF. Inorganic Chemistry. 40: 4823-9. PMID 11531427 DOI: 10.1021/ic010242f |
1 |
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| 2001 |
Hay BP, Dixon DA, Vargas R, Garza J, Raymond KN. Structural criteria for the rational design of selective ligands. 3. Quantitative structure-stability relationship for iron(III) complexation by tris-catecholamide siderophores. Inorganic Chemistry. 40: 3922-35. PMID 11466050 |
0.68 |
|
| 2001 |
Wagner NL, Kloss JM, Murphy KL, Bennett DW, Dixon DA. A computational study of the effectiveness of the frontier molecular orbital formalism in predicting conformational isomerism in (p-RC6H4NC)2W(dppe)2. Journal of Chemical Information and Computer Sciences. 41: 50-5. PMID 11206382 DOI: 10.1021/ci000059p |
1 |
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| 2001 |
Dixon DA, Peterson KA. Heats of formation of CCl and CCl2 from ab initio quantum chemistry Journal of Chemical Physics. 115: 6327-6329. DOI: 10.1063/1.1402167 |
1 |
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| 2001 |
Dixon DA, Feller D, Peterson KA. Heats of formation and ionization energies of NHx, x=0-3 Journal of Chemical Physics. 115: 2576-2581. DOI: 10.1063/1.1367283 |
1 |
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| 2001 |
Garza J, Vargas R, Nichols JA, Dixon DA. Orbital energy analysis with respect to LDA and self-interaction corrected exchange-only potentials Journal of Chemical Physics. 114: 639-651. DOI: 10.1063/1.1327269 |
1 |
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| 2001 |
Zhan CG, Dixon DA. Absolute hydration free energy of the proton from first-principles electronic structure calculations Journal of Physical Chemistry A. 105: 11534-11540. DOI: 10.1021/jp012536s |
1 |
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| 2001 |
Fir BA, Mercier HPA, Sanders JCP, Dixon DA, Schrobilgen GJ. Structural and theoretical studies of Xe(OChF5)2 and [XeOChF5][AsF6] (Ch = Se, Te) Journal of Fluorine Chemistry. 110: 89-107. DOI: 10.1016/S0022-1139(01)00416-X |
1 |
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| 2000 |
LeBlond N, Dixon DA, Schrobilgen GJ. Fluoride ion donor properties of TcO2F3 and ReO2F3: X-ray crystal structures of MO2F3.SbF5 (M = Tc, Re) and TcO2F3.XeO2F2 and Raman and NMR spectroscopic characterization of MO2F3.PnF5 (Pn = As, Sb), [ReO2F2(CH3CN)2][SbF6], and [Re2O4F5][Sb2F11]. Inorganic Chemistry. 39: 2473-87. PMID 11196998 DOI: 10.1021/ic9908221 |
1 |
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| 2000 |
Gerken M, Dixon DA, Schrobilgen GJ. The OsO4F-, OsO4F2(2)-, and OsO3F3- anions, their study by vibrational and NMR spectroscopy and density functional theory calculations, and the X-ray crystal structures of [N(CH3)4][OsO4F] and [N(CH3)4][OsO3F3]. Inorganic Chemistry. 39: 4244-55. PMID 11196919 DOI: 10.1021/ic000259i |
1 |
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| 2000 |
Dixon DA, Peterson KA, Francisco JS. Molecular structures and energetics of Cl2CO, ClCO, Br2CO, and BrCO Journal of Physical Chemistry A. 104: 6227-6232. DOI: 10.1021/jp0005571 |
1 |
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| 2000 |
Gerken M, Kolb P, Wegner A, Mercier HPA, Borrmann H, Dixon DA, Schrobilgen GJ. Tetrachloro- and tetrabromoarsonium(v) cations: Raman and 75As, 19F NMR spectroscopic characterization and X-ray crystal structures of [AsCl4][As(OTeF5)6] and [AsBr4] [AsF(OTeF5)5] Inorganic Chemistry. 39: 2813-2824. DOI: 10.1021/ic000118g |
1 |
|
| 1999 |
Christe KO, Wilson WW, Dixon DA, Boatz JA. Heptacoordination. Synthesis and characterization of the IOF5 2- dianion, an XOF5E species Journal of the American Chemical Society. 121: 3382-3385. DOI: 10.1021/ja984248o |
1 |
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| 1998 |
Borrmann H, Campbell J, Dixon DA, Mercier HP, Pirani AM, Schrobilgen GJ. Trigonal Bipyramidal M(2)Ch(3)(2)(-) (M = Sn, Pb; Ch = S, Se, Te) and TlMTe(3)(3)(-) Anions: Multinuclear Magnetic Resonance, Raman Spectroscopic, and Theoretical Studies, and the X-ray Crystal Structures of (2,2,2-crypt-K(+))(3)TlPbTe(3)(3)(-).2en and (2,2,2-crypt-K(+))(2)Pb(2)Ch(3)(2)(-).0.5en (Ch = S, Se). Inorganic Chemistry. 37: 6656-6674. PMID 11670797 DOI: 10.1021/ic980574t |
0.36 |
|
| 1996 |
Casteel WJ, Dixon DA, Mercier HP, Schrobilgen GJ. The Osmium(VIII) Oxofluoro Cations OsO(2)F(3)(+) and F(cis-OsO(2)F(3))(2)(+): Syntheses, Characterization by (19)F NMR Spectroscopy and Raman Spectroscopy, X-ray Crystal Structure of F(cis-OsO(2)F(3))(2)(+)Sb(2)F(11)(-), and Density Functional Theory Calculations of OsO(2)F(3)(+), ReO(2)F(3), and F(cis-OsO(2)F(3))(2)(+). Inorganic Chemistry. 35: 4310-4322. PMID 11666646 DOI: 10.1021/ic951059n |
0.36 |
|
| 1995 |
Matsuzawa N, Dixon DA. Density functional theory predictions of the nonlinear optical properties of molecules Synthetic Metals. 71: 1667-1670. DOI: 10.1016/0379-6779(94)02997-D |
1 |
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| 1995 |
Dixon DA, Arduengo AJ, Dobbs KD, Khasnis DV. On the proposed existence of a ketene derived from carbon monoxide and 1,3-di-1-adamantylimidazol-2-ylidene Tetrahedron Letters. 36: 645-648. DOI: 10.1016/0040-4039(94)02341-8 |
1 |
|
| 1992 |
Smart BE, Dixon DA. Heterolytic CF bond energies and stabilities of poly(perfluoroethers) Journal of Fluorine Chemistry. 57: 251-258. DOI: 10.1016/S0022-1139(00)82838-9 |
1 |
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| 1992 |
Dixon DA, Gole JL. Description of the ground state electronic structures of Cu2O, Cu2S, Ag2O and Ag2S Chemical Physics Letters. 189: 390-394. DOI: 10.1016/0009-2614(92)85220-5 |
1 |
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| 1992 |
Dixon DA, Gole JL. The electronic structure of Si3 and Ge3 in the local density functional approximation Chemical Physics Letters. 188: 560-564. DOI: 10.1016/0009-2614(92)80866-A |
1 |
|
| 1992 |
Christe KO, Dixon DA, Minkwitz R. The Pentabromine(1+) Cation, Br5+. Local Density Functional Calculations and Vibrational Spectra Zaac ‐ Journal of Inorganic and General Chemistry. 612: 51-55. DOI: 10.1002/zaac.19926120110 |
1 |
|
| 1991 |
Dixon DA, Arduengo AJ. Lowest energy distortions in hypervalent sulfur compounds: Thiapentalenes Phosphorus, Sulfur, and Silicon and the Related Elements. 55: 35-40. DOI: 10.1080/10426509108045919 |
1 |
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| 1991 |
Dixon DA, Arduengo AJ. Application of local‐density functional theory to molecules containing a hypervalent bond International Journal of Quantum Chemistry. 40: 269-279. DOI: 10.1002/qua.560400827 |
1 |
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| 1990 |
Dixon DA, Smart BE. Numerical simulation of molecular systems. the determination of thermochemical properties Chemical Engineering Communications. 98: 173-185. DOI: 10.1080/00986449008911568 |
1 |
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| 1989 |
Dixon DA, Raveché HJ. A national computing initiative: a summary Future Generation Computer Systems. 5: 339-345. DOI: 10.1016/0167-739X(89)90051-4 |
1 |
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| 1988 |
Dixon DA, Van-Cadedge FA. A molecular model for the helicity of polytetrafluoro ethylene (Tefloin®) International Journal of High Performance Computing Applications. 2: 62-81. DOI: 10.1177/109434208800200205 |
1 |
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| 1988 |
Dixon DA, Fukunaga T, Smart BE. Non‐planar structures of the pentafluoroallyl and 1,1‐difluoroallyl anions Journal of Physical Organic Chemistry. 1: 153-160. DOI: 10.1002/poc.610010305 |
1 |
|
| 1987 |
Dixon DA, Arduengo AJ. Electronic and substituent effects on the barrier to edge inversion Journal of the Chemical Society, Chemical Communications. 498-500. DOI: 10.1039/C39870000498 |
1 |
|
| 1986 |
Kraemer WP, Komornicki A, Dixon DA. The proton affinity of N2 and spectroscopic properties of N2H+ Chemical Physics. 105: 87-96. DOI: 10.1016/0301-0104(86)80059-3 |
1 |
|
| 1986 |
Dixon DA, Smart BE, Fukunaga T. Near Hartree-Fock relative energies of cis- and trans-1,2-difluoroethylene. The insignificance of electron correlation Chemical Physics Letters. 125: 447-450. DOI: 10.1016/0009-2614(86)87076-2 |
1 |
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| 1983 |
Dixon DA, Dunning TH, Eades RA, Gassman PG. Generalized valence bond description of simple ylides Journal of the American Chemical Society. 105: 7011-7017. |
1 |
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| 1982 |
Scanlon K, Eades RA, Dixon DA. An ab initio calculation of first and second derivatives of the electric dipole moment function for certain infrared-active modes of SF6 Spectrochimica Acta Part a: Molecular Spectroscopy. 38: 849-853. DOI: 10.1016/0584-8539(82)80104-9 |
1 |
|
| 1981 |
Dixon DA, Deerfield D, Graham GD. The electronic structure of dodecahedrane and the nature of the central cavity Chemical Physics Letters. 78: 161-164. DOI: 10.1016/0009-2614(81)85576-5 |
1 |
|
| 1981 |
Eades RA, Dunning TH, Dixon DA. Location and energetics of transition states for the reactions H+ClF, H+FCl, H+F2, H+Cl2 The Journal of Chemical Physics. 75: 2008-2010. |
1 |
|
| 1981 |
Dixon DA, Dunning TH, Eades RA, Kleier DA. Electronic states of 2-methylenecyclopentane-1,3-diyl and trimethylenemethane Journal of the American Chemical Society. 103: 2878-2880. |
1 |
|
| 1980 |
Richtsmeier SC, Gole JL, Dixon DA. Theoretical prediction of the vibrational spectra of group IB trimers. Proceedings of the National Academy of Sciences of the United States of America. 77: 5611-5. PMID 16592885 DOI: 10.1073/pnas.77.10.5611 |
0.8 |
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| 1979 |
Dixon DA, Lindner DL, Branchaud B, Lipscomb WN. Conformations and electronic structures of oxidized and reduced isoalloxazine. Biochemistry. 18: 5770-5. PMID 518869 |
1 |
|
| 1978 |
Dixon DA, Simmons H, Lipscomb WN. Localized molecular orbitals for polyatomic molecules. Part VII. The tetracyanoquinodimethan molecule and its anions Journal of Molecular Structure. 50: 155-160. DOI: 10.1016/0022-2860(78)87109-9 |
1 |
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| 1977 |
Dixon DA, Stevens RM, Herschbach DR. Potential energy surface for bond exchange among three hydrogen molecules Faraday Discussions of the Chemical Society. 62: 110-126. DOI: 10.1039/DC9776200110 |
1 |
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| 1976 |
Dixon DA, Lipscomb WN. Electronic structure and bonding of the amino acids containing first row atoms. The Journal of Biological Chemistry. 251: 5992-6000. PMID 972149 |
1 |
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