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David A. Dixon - Publications

Affiliations: 
Chemistry The University of Alabama, Tuscaloosa, AL 
Area:
Computational chemistry
Website:
http://www.bama.ua.edu/~chem/people/faculty/dixon/dixon.html
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Year Citation  Score
2024 Dutra FR, Vasiliu M, Gomez AN, Xia D, Dixon DA. Prediction of Redox Potentials for U, Np, Pu, and Am in Aqueous Solution. The Journal of Physical Chemistry. A. PMID 38959054 DOI: 10.1021/acs.jpca.4c02902  0.553
2024 Romeu JGF, Hunt ARE, de Melo GF, Peterson KA, Dixon DA. Energetic and Electronic Properties of UO and UF. The Journal of Physical Chemistry. A. PMID 38954748 DOI: 10.1021/acs.jpca.4c02845  0.3
2023 Edwards KC, Vasiliu M, Maxwell JW, Castillo CE, Marion DM, Craciun R, Hall JF, Tapu D, Dixon DA. NHC Carbene-Metal Complex Ligand Binding Energies. The Journal of Physical Chemistry. A. PMID 38109706 DOI: 10.1021/acs.jpca.3c06409  0.79
2023 Lontchi EM, Vasiliu M, Dixon DA. Hydrolysis Reactions of the High Oxidation State Dimers ThO, PaO, UO, and NpO. A Computational Study. The Journal of Physical Chemistry. A. PMID 37549315 DOI: 10.1021/acs.jpca.3c03455  0.57
2023 Möbs M, Dixon DA, de Melo GF, Vasiliu M, Graubner T, Christe KO, Kraus F. The Crucial Role of Sb2F10 in the Chemical Synthesis of F2. Angewandte Chemie (International Ed. in English). e202307218. PMID 37438320 DOI: 10.1002/anie.202307218  0.563
2023 Hu Y, Fang Z, Vasiliu M, Dixon DA. Computational Study of Dehydration and Dehydrogenation of Ethanol on (TiO) ( = 2-4) Nanoclusters. The Journal of Physical Chemistry. A. PMID 37043178 DOI: 10.1021/acs.jpca.3c00776  0.763
2023 Lontchi E, Mason MM, Vasiliu M, Dixon DA. Prediction of the structures and heats of formation of MO, MO, and MO for M = V, Nb, Ta, Pa. Physical Chemistry Chemical Physics : Pccp. 25: 8355-8368. PMID 36912479 DOI: 10.1039/d3cp00380a  0.814
2022 Mason MM, Wachs IE, Dixon DA. Assignment of Vibrational Bands of Critical Surface Species Containing Nitrogen in the Selective Catalytic Reduction of NO by NH. The Journal of Physical Chemistry. A. 127: 240-249. PMID 36563176 DOI: 10.1021/acs.jpca.2c08580  0.804
2022 de Melo GF, Vasiliu M, Liu G, Ciborowski S, Zhu Z, Blankenhorn M, Harris R, Martinez-Martinez C, Dipalo M, Peterson KA, Bowen KH, Dixon DA. Theoretical and Experimental Study of the Spectroscopy and Thermochemistry of UC. The Journal of Physical Chemistry. A. PMID 36508745 DOI: 10.1021/acs.jpca.2c06978  0.603
2022 McNeill AS, Stanbury DM, Dixon DA. Absolute Hydration Free Energy of Small Anions and the Aqueous p of Simple Acids. The Journal of Physical Chemistry. A. PMID 36469972 DOI: 10.1021/acs.jpca.2c06205  0.808
2022 Bylaska EJ, Tratnyek PG, Torralba-Sanchez TL, Edwards KC, Dixon DA, Pignatello JJ, Xu W. Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN). The Journal of Physical Chemistry. A. PMID 36417759 DOI: 10.1021/acs.jpca.2c06014  0.609
2022 Mason MM, Dixon DA. Electronic Structure Investigation of NO and NO Binding on Vanadium Oxides. The Journal of Physical Chemistry. A. 126: 8618-8632. PMID 36350720 DOI: 10.1021/acs.jpca.2c05340  0.8
2022 de Melo GF, Vasiliu M, Liu G, Ciborowski S, Zhu Z, Blankenhorn M, Harris R, Martinez-Martinez C, Dipalo M, Peterson KA, Bowen KH, Dixon DA. Electronic Properties of UN and UN from Photoelectron Spectroscopy and Correlated Molecular Orbital Theory. The Journal of Physical Chemistry. A. PMID 36269194 DOI: 10.1021/acs.jpca.2c06012  0.612
2022 Jian T, Vasiliu M, Lee ZR, Zhang Z, Dixon DA, Gibson JK. Dinuclear Complexes of Uranyl, Neptunyl, and Plutonyl: Structures and Oxidation States Revealed by Experiment and Theory. The Journal of Physical Chemistry. A. 126: 7695-7708. PMID 36251495 DOI: 10.1021/acs.jpca.2c06121  0.534
2022 Autillo M, Wilson RE, Vasiliu M, de Melo GF, Dixon DA. Periodic Trends within Actinyl(VI) Nitrates and Their Structures, Vibrational Spectra, and Electronic Properties. Inorganic Chemistry. PMID 36130052 DOI: 10.1021/acs.inorgchem.2c02434  0.565
2022 de Melo GF, Vasiliu M, Marshall M, Zhu Z, Tufekci BA, Ciborowski SM, Blankenhorn M, Harris RM, Bowen KH, Dixon DA. Experimental and Computational Description of the Interaction of H and H with U. The Journal of Physical Chemistry. A. PMID 35767645 DOI: 10.1021/acs.jpca.2c03115  0.616
2022 Gole JL, Chalek CL, Mason MM, de Melo GF, Vasiliu M, Dixon DA. Observation of Selectively Populated Monohalide Excited States from the Reactions of Group 3 Metal (Sc, Y, and La) Monomers and Dimers with Halogen-Containing Molecules. The Journal of Physical Chemistry. A. 126: 3403-3426. PMID 35613075 DOI: 10.1021/acs.jpca.2c01779  0.805
2022 Vasiliu M, Edwards KC, Tapu D, Castillo CE, Stein TH, Craciun R, Arduengo AJ, Dixon DA. Bond Dissociation Energies of Carbene-Carbene and Carbene-Main Group Adducts. The Journal of Physical Chemistry. A. PMID 35442677 DOI: 10.1021/acs.jpca.2c00921  0.813
2022 Vasiliu M, Marshall M, Zhu Z, Bowen KH, Dixon DA. Molecular Properties of Thorium Hydrides: Electron Affinities and Thermochemistry. The Journal of Physical Chemistry. A. PMID 35411767 DOI: 10.1021/acs.jpca.2c01460  0.613
2022 Vasiliu M, Peterson KA, Marshall M, Zhu Z, Tufekci BA, Bowen KH, Dixon DA. Interaction of Th with H: Combined Experimental and Theoretical Thermodynamic Properties. The Journal of Physical Chemistry. A. 126: 198-210. PMID 34989579 DOI: 10.1021/acs.jpca.1c07598  0.597
2021 Giustra ZX, Chen G, Vasiliu M, Karkamkar A, Autrey T, Dixon DA, Liu SY. A comparison of hydrogen release kinetics from 5- and 6-membered 1,2-BN-cycloalkanes. Rsc Advances. 11: 34132-34136. PMID 35497319 DOI: 10.1039/d1ra07477f  0.531
2021 Speelman AL, Tran BL, Erickson JD, Vasiliu M, Dixon DA, Bullock RM. Accelerating the insertion reactions of (NHC)Cu-H remote ligand functionalization. Chemical Science. 12: 11495-11505. PMID 34567502 DOI: 10.1039/d1sc01911b  0.522
2021 Loring JS, Qafoku O, Thompson CJ, McNeill AS, Vasiliu M, Dixon DA, Miller QRS, McGrail BP, Rosso KM, Ilton ES, Schaef HT. Synergistic Coupling of CO and HO during Expansion of Clays in Supercritical CO-CH Fluid Mixtures. Environmental Science & Technology. PMID 34342971 DOI: 10.1021/acs.est.1c00275  0.782
2021 Persaud RR, Fang Z, Zall CM, Appel AM, Dixon DA. Computational Study of Triphosphine-Ligated Cu(I) Catalysts for Hydrogenation of CO to Formate. The Journal of Physical Chemistry. A. PMID 34297558 DOI: 10.1021/acs.jpca.1c04050  0.693
2021 Mason MM, Smith C, Vasiliu M, Carrick JD, Dixon DA. Prediction of An(III)/Ln(III) Separation by 1,2,4-Triazinylpyridine Derivatives. The Journal of Physical Chemistry. A. PMID 34286991 DOI: 10.1021/acs.jpca.1c01854  0.796
2021 Lontchi EM, Vasiliu M, Tatina LM, Caccamo AC, Gomez AN, Gibson JK, Dixon DA. Hydrolysis of Small Oxo/Hydroxo Molecules Containing High Oxidation State Actinides (Th, Pa, U, Np, Pu): A Computational Study. The Journal of Physical Chemistry. A. PMID 34240864 DOI: 10.1021/acs.jpca.1c04048  0.585
2021 Fang Z, Confer MP, Wang Y, Wang Q, Kunz MR, Dufek EJ, Liaw B, Klein TM, Dixon DA, Fushimi R. Formation of Surface Impurities on Lithium-Nickel-Manganese-Cobalt Oxides in the Presence of CO and HO. Journal of the American Chemical Society. PMID 34213895 DOI: 10.1021/jacs.1c03812  0.664
2021 Wacker JN, Nicholas AD, Vasiliu M, Marwitz AC, Bertke JA, Dixon DA, Knope KE. Impact of Noncovalent Interactions on the Structural Chemistry of Thorium(IV)-Aquo-Chloro Complexes. Inorganic Chemistry. PMID 33885290 DOI: 10.1021/acs.inorgchem.1c00099  0.574
2021 Vasiliu M, Peterson KA, Dixon DA. Bond Dissociation Energies in Heavy Element Chalcogen and Halogen Small Molecules. The Journal of Physical Chemistry. A. PMID 33645983 DOI: 10.1021/acs.jpca.0c11393  0.607
2020 Zhu Z, Marshall M, Harris RM, Bowen KH, Vasiliu M, Dixon DA. ThO, ThAu, and ThAuO Anions: Photoelectron Spectroscopic and Computational Characterization of Energetics and Bonding. The Journal of Physical Chemistry. A. PMID 33327720 DOI: 10.1021/acs.jpca.0c09766  0.599
2020 McNeill AS, Peterson KA, Dixon DA. Polarizabilities of neutral atoms and atomic ions with a noble gas electron configuration. The Journal of Chemical Physics. 153: 174304. PMID 33167656 DOI: 10.1063/5.0026876  0.807
2020 Dau PD, Vasiliu M, Wilson RE, Dixon DA, Gibson JK. Hydrolysis of Metal Dioxides Differentiates d-block from f-block Elements: Pa(V) as a 6d Transition Metal; Pr(V) as a 4f "Lanthanyl". The Journal of Physical Chemistry. A. PMID 33090797 DOI: 10.1021/acs.jpca.0c08171  0.556
2020 Vasiliu M, Peterson KA, Dixon DA. Calculated Ionization Potentials of MO and MO for M = U, Mo, W and Nd. The Journal of Physical Chemistry. A. PMID 32786993 DOI: 10.1021/Acs.Jpca.0C05925  0.618
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  0.794
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  0.804
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  0.621
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  0.619
2020 Vasiliu M, Trabelsi T, Francisco JS, Christe KO, Dixon DA. Energetic Properties, Spectroscopy, and Reactivity of NFO. The Journal of Physical Chemistry. A. PMID 32482076 DOI: 10.1021/Acs.Jpca.0C03733  0.627
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  0.608
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  0.564
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  0.797
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  0.641
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  0.627
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  0.652
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  0.714
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  0.325
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  0.725
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  0.798
2020 Allayarov SR, Dixon DA, Allayarova UY, Klimanova EN, Shaimukhametova IF, Bogdanova SA. Elemental Analysis of Polychlorotrifluoroethylene Bombarded with Accelerated MeV Protons and the Composition of Gaseous Products High Energy Chemistry. 54: 276-284. DOI: 10.1134/S0018143920040025  0.304
2020 Wang S, Li S, Dixon DA. Mechanism of selective and complete oxidation in La2O3-catalyzed oxidative coupling of methane Catalysis Science & Technology. 10: 2602-2614. DOI: 10.1039/D0Cy00141D  0.339
2020 Shreiber ST, Kaplan PT, Hughes RP, Vasiliu M, Dixon DA, Cramer RE, Vicic DA. Syntheses, solution behavior, and computational bond length analyses of trifluoromethyl and perfluoroethyl cuprate salts Journal of Fluorine Chemistry. 234: 109518. DOI: 10.1016/J.Jfluchem.2020.109518  0.55
2020 Confer MP, Allayarov SR, Kim IP, Markin I, Jackson VE, Dixon DA. Direct fluorination of tetrafluoroethylene at low temperatures Journal of Fluorine Chemistry. 232: 109493. DOI: 10.1016/J.Jfluchem.2020.109493  0.629
2020 Confer MP, Outlaw DA, Dixon DA. Potential main group amine borane-based chemical hydrogen storage molecular systems Computational and Theoretical Chemistry. 1189: 112953. DOI: 10.1016/J.Comptc.2020.112953  0.406
2020 Saal T, Blastik ZE, Haiges R, Nirmalchandar A, Baxter AF, Christe KO, Vasiliu M, Dixon DA, Beier P, Prakash GKS. Protonierung von CH 3 N 3 und CF 3 N 3 in Supersäuren: Isolierung und strukturelle Charakterisierung von langlebigen Methyl‐ und Trifluormethylamino‐Diazonium‐Ionen Angewandte Chemie. 132: 12620-12627. DOI: 10.1002/Ange.202002750  0.559
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  0.59
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  0.361
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  0.332
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  0.605
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  0.575
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  0.797
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  0.605
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  0.789
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/Ange.201904503  0.572
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  0.694
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  0.638
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  0.805
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  0.78
2019 Arduengo III AJ, Uchiyama Y, Dixon DA, Vasiliu M. Crystal Structure of Burgess Inner Salts and their Hydrolyzed Ammonium Sulfaminates Australian Journal of Chemistry. 72: 867. DOI: 10.1071/Ch19338  0.612
2019 Guan E, Debefve L, Vasiliu M, Zhang S, Dixon DA, Gates BC. MgO-Supported Iridium Metal Pair-Site Catalysts Are More Active and Resistant to CO Poisoning than Analogous Single-Site Catalysts for Ethylene Hydrogenation and Hydrogen–Deuterium Exchange Acs Catalysis. 9: 9545-9553. DOI: 10.1021/Acscatal.9B03463  0.559
2019 Fang C, Zhang S, Hu Y, Vasiliu M, Perez-Aguilar JE, Conley ET, Dixon DA, Chen C, Gates BC. Reversible Metal Aggregation and Redispersion Driven by the Catalytic Water Gas Shift Half-Reactions: Interconversion of Single-Site Rhodium Complexes and Tetrarhodium Clusters in Zeolite HY Acs Catalysis. 9: 3311-3321. DOI: 10.1021/Acscatal.8B04798  0.606
2019 Chen L, Zhang S, Persaud RR, Smith RS, Kay BD, Dixon D, Dohnálek Z. Understanding the Binding of Aromatic Hydrocarbons on Rutile TiO2(110) The Journal of Physical Chemistry C. 123: 16766-16777. DOI: 10.1021/Acs.Jpcc.9B03355  0.321
2019 Chen M, Shen K, Saranya G, Dixon DA. ZnxMg60–xO60 Nanoclusters with Tunable Near-Ultraviolet Energy Gaps Journal of Physical Chemistry C. DOI: 10.1021/Acs.Jpcc.9B00314  0.327
2019 Olkhov YA, Allyarov SR, Vasiliu M, Dixon DA, Frolov IA, Demidov SV. Effect of X-ray beam on the molecular–topological structure of the surface of kynar® polyvinylidene fluoride resin Journal of Fluorine Chemistry. 226: 109338. DOI: 10.1016/J.Jfluchem.2019.06.004  0.579
2019 Allyarov SR, Frolov IA, Tolstopyatov EM, Dixon DA, Vasiliu M, Ivanov LF, Grakovich PN, Demidov SV. Raman Spectroscopy Investigation of Polytetrafluoroethylene in Different Zones of Impact of Continuous CO2 Laser Radiation Journal of Russian Laser Research. 40: 571-580. DOI: 10.1007/S10946-019-09839-8  0.55
2019 Christe KO, Dixon DA, Vasiliu M, Haiges R, Hu B. How Energetic arecyclo-Pentazolates? Propellants, Explosives, Pyrotechnics. 44: 263-266. DOI: 10.1002/Prep.201800351  0.584
2019 Jaegers NR, Lai J, He Y, Walter E, Dixon DA, Vasiliu M, Chen Y, Wang C, Hu MY, Mueller KT, Wachs IE, Wang Y, Hu JZ. Inside Back Cover: Mechanism by which Tungsten Oxide Promotes the Activity of Supported V 2 O 5 /TiO 2 Catalysts for NO X Abatement: Structural Effects Revealed by 51 V MAS NMR Spectroscopy (Angew. Chem. Int. Ed. 36/2019) Angewandte Chemie International Edition. 58: 12717-12717. DOI: 10.1002/Anie.201908846  0.564
2019 Jaegers NR, Lai J, He Y, Walter E, Dixon DA, Vasiliu M, Chen Y, Wang C, Hu MY, Mueller KT, Wachs IE, Wang Y, Hu JZ. Innenrücktitelbild: Mechanism by which Tungsten Oxide Promotes the Activity of Supported V 2 O 5 /TiO 2 Catalysts for NO X Abatement: Structural Effects Revealed by 51 V MAS NMR Spectroscopy (Angew. Chem. 36/2019) Angewandte Chemie. 131: 12847-12847. DOI: 10.1002/Ange.201908846  0.564
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  0.608
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  0.612
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  0.313
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  0.572
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  0.794
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  0.796
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  0.335
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  0.609
2018 Hoffman AS, Debefve LM, Zhang S, Perez-Aguilar JE, Conley ET, Justl KR, Arslan I, Dixon DA, Gates BC. Beating Heterogeneity of Single-Site Catalysts: MgO-Supported Iridium Complexes Acs Catalysis. 8: 3489-3498. DOI: 10.1021/Acscatal.8B00143  0.323
2018 Cassidy SJ, Brettell-Adams I, McNamara LE, Smith MF, Bautista M, Cao H, Vasiliu M, Gerlach DL, Qu F, Hammer NI, Dixon DA, Rupar PA. Boranes with Ultra-High Stokes Shift Fluorescence Organometallics. 37: 3732-3741. DOI: 10.1021/Acs.Organomet.8B00460  0.601
2018 Andrella NO, Liu K, Gabidullin B, Vasiliu M, Dixon DA, Baker RT. Metal Heptafluoroisopropyl (M-hfip) Complexes for Use as hfip Transfer Agents Organometallics. 37: 422-432. DOI: 10.1021/Acs.Organomet.7B00837  0.568
2018 Chen M, Vasiliu M, Hu S, Dixon DA. Stability and Electronic Properties of Rocksalt (CdO)n, (SrO)n, and (BaO)n Nanoparticles The Journal of Physical Chemistry C. 122: 25021-25034. DOI: 10.1021/Acs.Jpcc.8B07184  0.59
2018 McNeill AS, Cui C, Miller SR, Stover ML, Burns M, Cassady CJ, Dixon DA. Bond dissociation energies in glycine, alanine, and dipeptide deprotonated anions for use in analyzing collision-induced dissociation processes International Journal of Mass Spectrometry. 429: 212-226. DOI: 10.1016/J.Ijms.2018.02.001  0.692
2018 Junk CP, He Y, Zhang Y, Smith JR, Dixon DA, Vasiliu M, Lemal DM. Chemistry of the Highly Strained Alkene Perfluorobicyclo[2.2.0]hex-1(4)-ene European Journal of Organic Chemistry. 2018: 3167-3179. DOI: 10.1002/Ejoc.201800058  0.52
2018 Baxter AF, Schaab J, Hegge J, Saal T, Vasiliu M, Dixon DA, Haiges R, Christe KO. Front Cover: α-Fluoroalcohols: Synthesis and Characterization of Perfluorinated Methanol, Ethanol and n -Propanol, and their Oxonium Salts (Chem. Eur. J. 63/2018) Chemistry - a European Journal. 24: 16699-16699. DOI: 10.1002/Chem.201804866  0.543
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  0.714
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  0.595
2017 Flores LA, Murphy JG, Copeland WB, Dixon DA. Reaction of CO2 with Groups 4 and 6 Transition Metal Oxide Clusters. The Journal of Physical Chemistry. A. PMID 29058898 DOI: 10.1021/Acs.Jpca.7B09462  0.34
2017 Flores LA, Murphy JG, Copeland WB, Dixon DA. Reaction of CO2 with UO3 Nanoclusters. The Journal of Physical Chemistry. A. PMID 29028336 DOI: 10.1021/Acs.Jpca.7B09107  0.321
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  0.606
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  0.634
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  0.784
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  0.735
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  0.623
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  0.302
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  0.398
2017 Chen M, Dixon DA. Modeling the formation of TiO2 ultra-small nanoparticles. Nanoscale. PMID 28513704 DOI: 10.1039/C7Nr01749A  0.683
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  0.586
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  0.612
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  0.708
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  0.583
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  0.323
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  0.384
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  0.349
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  0.614
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  0.814
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  0.8
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  0.59
2017 Chen M, Thanthiriwatte KS, Dixon DA. Structures and Stabilities of (CaO)n Nanoclusters The Journal of Physical Chemistry C. 121: 23025-23038. DOI: 10.1021/Acs.Jpcc.7B09062  0.386
2017 Chen M, Dixon DA. Structure and Stability of Hydrolysis Reaction Products of MgO Nanoparticles Leading to the Formation of Brucite Journal of Physical Chemistry C. 121: 21750-21762. DOI: 10.1021/Acs.Jpcc.7B07507  0.312
2017 Jaegers NR, Wan C, Hu MY, Vasiliu M, Dixon DA, Walter E, Wachs IE, Wang Y, Hu JZ. Investigation of Silica-Supported Vanadium Oxide Catalysts by High-Field 51V Magic-Angle Spinning NMR The Journal of Physical Chemistry C. 121: 6246-6254. DOI: 10.1021/Acs.Jpcc.7B01658  0.574
2017 Zhu G, Liu Y, Flores L, Lee ZR, Jones CW, Dixon DA, Sholl DS, Lively RP. Formation Mechanisms and Defect Engineering of Imine-Based Porous Organic Cages Chemistry of Materials. 30: 262-272. DOI: 10.1021/Acs.Chemmater.7B04323  0.354
2017 Christe KO, Haiges R, Rahm M, Dixon DA, Vasiliu M. Misconceptions on fluoronium ions and hypervalent fluorine cations Journal of Fluorine Chemistry. 204: 6-10. DOI: 10.1016/J.Jfluchem.2017.09.011  0.582
2017 Flores LA, Murphy JG, Copeland WB, Dixon DA. Reaction of SO2 with Group IV and VI transition metal oxide clusters Computational and Theoretical Chemistry. 1120: 46-55. DOI: 10.1016/J.Comptc.2017.10.002  0.371
2017 Haiges R, Deokar P, Vasiliu M, Stein TH, Dixon DA, Christe KO. Cover Picture: Preparation and Characterization of Group 13 Cyanides (Chem. Eur. J. 38/2017) Chemistry - a European Journal. 23: 8989-8989. DOI: 10.1002/Chem.201701747  0.541
2017 Christe KO, Haiges R, Vasiliu M, Dixon DA. Back Cover: Formation Mechanism of NF4 + Salts and Extraordinary Enhancement of the Oxidizing Power of Fluorine by Strong Lewis Acids (Angew. Chem. Int. Ed. 27/2017) Angewandte Chemie International Edition. 56: 8016-8016. DOI: 10.1002/Anie.201705291  0.552
2017 Christe KO, Haiges R, Vasiliu M, Dixon DA. Rücktitelbild: Formation Mechanism of NF4 + Salts and Extraordinary Enhancement of the Oxidizing Power of Fluorine by Strong Lewis Acids (Angew. Chem. 27/2017) Angewandte Chemie. 129: 8128-8128. DOI: 10.1002/Ange.201705291  0.551
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  0.479
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  0.357
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  0.346
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  0.575
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  0.553
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  0.59
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  0.571
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  0.728
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  0.771
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  0.55
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  0.577
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  0.737
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  0.739
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  0.731
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 (Weinheim An Der Bergstrasse, Germany). 22: 2406-16. PMID 26786900 DOI: 10.1002/Chem.201504182  0.694
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  0.808
2016 Matthiesen JE, Carraher JM, Vasiliu M, Dixon DA, Tessonnier JP. Electrochemical Conversion of Muconic Acid to Biobased Diacid Monomers Acs Sustainable Chemistry and Engineering. 4: 3575-3585. DOI: 10.1021/Acssuschemeng.6B00679  0.578
2016 Smith MF, Cassidy SJ, Adams IA, Vasiliu M, Gerlach DL, Dixon DA, Rupar PA. Substituent effects on the properties of borafluorenes Organometallics. 35: 3182-3191. DOI: 10.1021/Acs.Organomet.6B00537  0.636
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  0.705
2016 Kaneza N, Zhang J, Liu H, Archana PS, Shan Z, Vasiliu M, Polansky SH, Dixon DA, Adams RE, Schmehl RH, Gupta A, Pan S. Electrochemical and spectroscopic properties of boron dipyrromethene-thiophene-triphenylamine-based dyes for dye-sensitized solar cells Journal of Physical Chemistry C. 120: 9068-9080. DOI: 10.1021/Acs.Jpcc.6B01611  0.562
2016 Tapu D, Buckner OJ, Boudreaux CM, Norvell B, Vasiliu M, Dixon DA, McMillen CD. A benzothiadiazole-supported N-heterocyclic carbene and its rhodium and iridium complexes Journal of Organometallic Chemistry. 823: 40-49. DOI: 10.1016/J.Jorganchem.2016.09.016  0.608
2016 Laminack W, Gole JL, White MG, Ozdemir S, Ogden AG, Martin HJ, Fang Z, Wang TH, Dixon DA. Synthesis of nanoscale silicon oxide oxidation state distributions: The transformation from hydrophilicity to hydrophobicity Chemical Physics Letters. 653: 137-143. DOI: 10.1016/J.Cplett.2016.04.079  0.778
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  0.364
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  0.445
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  0.341
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  0.622
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  0.692
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  0.585
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  0.795
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  0.643
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  0.662
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  0.689
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  0.382
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  0.648
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  0.694
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  0.694
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  0.533
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  0.586
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  0.647
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  0.609
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  0.587
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  0.796
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  0.643
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  0.709
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  0.781
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  0.701
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  0.779
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  0.709
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  0.594
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  0.321
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  0.607
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  0.608
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  0.408
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  0.585
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  0.651
2015 Haiges R, Skotnitzki J, Fang Z, Dixon DA, Christe KO. Die Molybdän(V)- und Wolfram(VI)-oxoazide [MoO(N3)3], [MoO(N3)3⋅2 CH3CN], [(bipy)MoO(N3)3], [MoO(N3)5]2−, [WO(N3)4] und [WO(N3)4⋅CH3CN] Angewandte Chemie. 127: 15771-15776. DOI: 10.1002/Ange.201505418  0.672
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  0.681
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  0.373
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  0.784
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  0.365
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  0.318
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  0.686
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  0.375
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  0.798
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  0.357
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  0.552
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  0.708
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  0.618
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  0.694
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  0.668
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  0.381
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  0.344
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  0.809
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  0.806
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  0.569
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  0.786
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  0.716
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  0.735
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  0.641
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  0.724
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  0.628
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  0.787
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  0.658
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  0.551
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  0.626
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  0.376
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  0.659
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  0.384
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  0.627
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  0.666
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  0.616
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  0.52
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  0.593
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  0.757
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  0.758
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  0.643
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  0.803
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  0.318
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  0.316
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  0.698
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  0.341
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  0.595
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  0.64
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  0.782
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  0.783
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/Jp204243M  0.615
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  0.768
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  0.381
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  0.325
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  0.749
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  0.715
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  0.703
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  0.607
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  0.559
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  0.689
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  0.585
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  0.355
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  0.718
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  0.366
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  0.8
2011 Stott AC, Abel PB, DellaCorte C, Pepper SV, Dixon DA. Computational Studies of the NiTi Alloy System: Bulk, Supercell, and Surface Calculations Mrs Proceedings. 1295. DOI: 10.1557/Opl.2011.556  0.798
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  0.718
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  0.581
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  0.624
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  0.553
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  0.808
2011 Craciun R, Vincent AJ, Shaughnessy KH, Dixon DA. Correction to Prediction of Reliable Metal–PH3Bond Energies for Ni, Pd, and Pt in the 0 and +2 Oxidation States Inorganic Chemistry. 50: 5307-5307. DOI: 10.1021/Ic200849S  0.736
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  0.563
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  0.78
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  0.647
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  0.723
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  0.65
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  0.65
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  0.774
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  0.809
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  0.78
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  0.79
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  0.774
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  0.614
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  0.726
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  0.79
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  0.58
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  0.678
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  0.39
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  0.809
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  0.654
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  0.81
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  0.362
2010 Miller JS, Dixon DA. Dianion Stabilization by (M(C5(CH3)5)2)+: Theoretical Evidence for a Localized Ring in (DDQ)2-. Science (New York, N.Y.). 235: 871-3. PMID 17778863 DOI: 10.1126/Science.235.4791.871  0.306
2010 Marynick DS, Dixon DA. Electron affinity of the methyl radical: Structures of CH(3) and CH(3)-. Proceedings of the National Academy of Sciences of the United States of America. 74: 410-3. PMID 16592384 DOI: 10.1073/Pnas.74.2.410  0.325
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  0.799
2010 Wang TH, Dixon DA, Henderson MA. C-C and C-heteroatom bond dissociation energies in CH3R′ C(OH)2: Energetics for photocatalytic processes of organic diolates on TiO2 surfaces Journal of Physical Chemistry C. 114: 14083-14092. DOI: 10.1021/Jp1024697  0.808
2010 Li K, Li S, Li N, Dixon DA, Klein TM. Tetrakis(dimethylamido)hafnium adsorption and reaction on hydrogen terminated Si(100) surfaces Journal of Physical Chemistry C. 114: 14061-14075. DOI: 10.1021/Jp101363R  0.341
2010 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. 131: 791-799. DOI: 10.1016/J.Jfluchem.2010.04.009  0.602
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  0.717
2010 Rustad JR, Bylaska EJ, Jackson VE, Dixon DA. Calculation of boron-isotope fractionation between B(OH)3(aq) and Geochimica Et Cosmochimica Acta. 74: 2843-2850. DOI: 10.1016/J.Gca.2010.02.032  0.74
2010 Ogino I, Chen M, Dyer J, Kletnieks P, Haw J, Dixon D, Gates B. Cover Picture: A Zeolite-Supported Molecular Ruthenium Complex with η6-C6H6 Ligands: Chemistry Elucidated by Using Spectroscopy and Density Functional Theory (Chem. Eur. J. 25/2010) Chemistry - a European Journal. 16: 7349-7349. DOI: 10.1002/Chem.201090120  0.762
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  0.718
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  0.577
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  0.691
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  0.628
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  0.806
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  0.573
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  0.622
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  0.502
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  0.798
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  0.783
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  0.65
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 DOI: 10.1021/Jp806627R  0.693
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  0.659
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  0.623
2009 Stott AC, Abel PB, Bozzolo GH, Dixon DA. Interfacial Phase Stability in TiV Multilaminate Thin Films The Journal of Physical Chemistry C. 113: 21383-21388. DOI: 10.1021/Jp907807K  0.774
2009 Matus MH, Grant DJ, Nguyen MT, Dixon DA. Fundamental thermochemical properties of ammonia borane and dehydrogenated derivatives (BNHn, n ) 0-6) Journal of Physical Chemistry C. 113: 16553-16560. DOI: 10.1021/Jp905318Y  0.81
2009 Nguyen VS, Swinnen S, Nguyen MT, Dixon DA. Computational study of molecular complexes based on ammonia alane for chemical hydrogen storage Journal of Physical Chemistry C. 113: 18914-18926. DOI: 10.1021/Jp904344P  0.387
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  0.609
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  0.567
2009 Truhlar DG, Onda K, Eades RA, Dixon DA. Effective potential approach to electron-molecule scattering theory International Journal of Quantum Chemistry. 16: 601-632. DOI: 10.1002/Qua.560160859  0.72
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  0.756
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  0.364
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  0.792
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  0.728
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  0.714
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  0.579
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  0.683
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  0.696
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  0.697
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  0.585
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  0.803
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  0.797
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  0.57
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  0.358
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  0.721
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  0.607
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  0.702
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  0.753
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  0.581
2008 Nguyen VS, Matus MH, Ngan VT, Nguyen MT, Dixon DA. Theoretical Study of the Hydrogen Release from Ammonia Alane and the Catalytic Effect of Alane The Journal of Physical Chemistry C. 112: 5662-5671. DOI: 10.1021/Jp7103374  0.718
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  0.605
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  0.603
2008 Hill LL, Smith JM, Brown WS, Moore LR, Guevera P, Pair ES, Porter J, Chou J, Wolterman CJ, Craciun R, Dixon DA, Shaughnessy KH. Neopentylphosphines as effective ligands in palladium-catalyzed cross-couplings of aryl bromides and chlorides Tetrahedron. 64: 6920-6934. DOI: 10.1016/J.Tet.2008.02.037  0.724
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  0.697
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  0.533
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  0.818
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  0.557
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  0.789
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  0.7
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  0.76
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  0.654
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  0.694
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  0.786
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  0.712
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  0.73
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  0.774
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  0.702
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  0.637
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  0.75
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  0.776
2007 Nguyen VS, Matus MH, Nguyen MT, Dixon DA. Ammonia Triborane:  Theoretical Study of the Mechanism of Hydrogen Release The Journal of Physical Chemistry C. 111: 9603-9613. DOI: 10.1021/Jp0714062  0.722
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  0.555
2007 Bhirud VA, Uzun A, Kletnieks PW, Craciun R, Haw JF, Dixon DA, Olmstead MM, Gates BC. Synthesis and crystal structure of Ir(C2H4)2(C5H7O2) Journal of Organometallic Chemistry. 692: 2107-2113. DOI: 10.1016/J.Jorganchem.2007.01.008  0.76
2007 Allayarov SR, Konovalikhin SV, Olkhov YA, Jackson VE, Kispert LD, Dixon DA, Ila D, Lappan U. Degradation of γ-irradiated linear perfluoroalkanes at high dosage Journal of Fluorine Chemistry. 128: 575-586. DOI: 10.1016/J.Jfluchem.2007.01.012  0.619
2007 Li Z, Matus MH, Velazquez HA, Dixon DA, Cassady CJ. Gas-phase acidities of aspartic acid, glutamic acid, and their amino acid amides International Journal of Mass Spectrometry. 265: 213-223. DOI: 10.1016/J.Ijms.2007.02.009  0.67
2007 Kletnieks P, Liang A, Craciun R, Ehresmann J, Marcus D, Bhirud V, Klaric M, Hayman M, Guenther D, Bagatchenko O, Dixon D, Gates B, Haw J. Cover Picture: Molecular Heterogeneous Catalysis: A Single-Site Zeolite-Supported Rhodium Complex for Acetylene Cyclotrimerization (Chem. Eur. J. 26/2007) Chemistry - a European Journal. 13: 7267-7267. DOI: 10.1002/Chem.200790096  0.729
2007 Stephens F, Baker R, Matus M, Grant D, Dixon D. Cover Picture: Acid Initiation of Ammonia–Borane Dehydrogenation for Hydrogen Storage (Angew. Chem. Int. Ed. 5/2007) Angewandte Chemie International Edition. 46: 641-641. DOI: 10.1002/Anie.200790007  0.75
2007 Stephens F, Baker R, Matus M, Grant D, Dixon D. Titelbild: Acid Initiation of Ammonia–Borane Dehydrogenation for Hydrogen Storage (Angew. Chem. 5/2007) Angewandte Chemie. 119: 649-649. DOI: 10.1002/Ange.200790007  0.75
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  0.355
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  0.666
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  0.761
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  0.798
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  0.638
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  0.71
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  0.723
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  0.783
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  0.735
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  0.303
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  0.587
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  0.357
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  0.743
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  0.426
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  0.434
2006 Felmy AR, Cho HM, Dixon DA, Xia Y, Hess NJ, Wang Z. The Aqueous Complexation of Thorium with Citrate under Neutral to Basic Conditions Radiochimica Acta. 94: 205-212. DOI: 10.1524/Ract.2006.94.4.205  0.335
2006 Allayarov SR, Konovalova TA, Waterfield A, Focsan AL, Jackson V, Craciun R, Kispert LD, Thrasher JS, Dixon DA. Low-temperature fluorination of fluoro-containing polymers. EPR studies of polyvinylidenefluoride and the copolymer of tetrafluoroethylene with ethylene Journal of Fluorine Chemistry. 127: 1294-1301. DOI: 10.1016/J.Jfluchem.2006.06.011  0.797
2006 Grant DJ, Dixon DA. Thermodynamic Properties of Molecular Borane Phosphines, Alane Amines, and Phosphine Alanes and the [BH4-][PH4+], [AlH4-][NH4+], and [AlH4-][PH4+] Salts for Chemical Hydrogen Storage Systems from ab initio Electronic Structure Theory. Cheminform. 37. DOI: 10.1002/chin.200605010  0.59
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  0.312
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  0.603
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  0.438
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  0.433
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  0.401
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  0.783
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  0.617
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  0.766
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  0.432
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  0.453
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  0.767
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  0.381
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  0.417
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  0.748
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  0.348
2004 Yang X, Waters T, Wang XB, O'Hair RAJ, Wedd AG, Li J, Dixon DA, Wang LS. Photoelectron spectroscopy of free polyoxoanions Mo 6O 19 2- and W 6O 19 2- in the Gas phase Journal of Physical Chemistry A. 108: 10089-10093. DOI: 10.1021/Jp047592I  0.385
2004 Zhan C, Spencer PS, Dixon DA. Chromogenic and Neurotoxic Effects of an Aliphatic γ-Diketone:  Computational Insights into the Molecular Structures and Mechanism The Journal of Physical Chemistry B. 108: 6098-6104. DOI: 10.1021/Jp0312868  0.369
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  0.642
2004 Zhan C, Dixon DA. Hydration of the Fluoride Anion:  Structures and Absolute Hydration Free Energy from First-Principles Electronic Structure Calculations The Journal of Physical Chemistry A. 108: 2020-2029. DOI: 10.1021/Jp0311512  0.576
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  0.33
2003 Zhan C, Zheng F, Dixon DA. Theoretical studies of photoelectron spectra of SO42−(H2O)n clusters and the extrapolation to bulk solution The Journal of Chemical Physics. 119: 781-793. DOI: 10.1063/1.1576758  0.581
2003 Kemeny AE, Francisco JS, Dixon DA, Feller D. Accurateab initiostudy of the energetics of phosphorus nitride: Heat of formation, ionization potential, and electron affinity The Journal of Chemical Physics. 118: 8290-8295. DOI: 10.1063/1.1565317  0.335
2003 Feller D, Peterson KA, de Jong WA, Dixon DA. Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds The Journal of Chemical Physics. 118: 3510-3522. DOI: 10.1063/1.1532314  0.372
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  0.365
2003 Feller D, Dixon DA. Coupled Cluster Theory and Multireference Configuration Interaction Study of FO, F2O, FO2, and FOOF Journal of Physical Chemistry A. 107: 9641-9651. DOI: 10.1021/Jp030267V  0.327
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  0.588
2003 Zhan C, Dixon DA. The Nature and Absolute Hydration Free Energy of the Solvated Electron in Water The Journal of Physical Chemistry B. 107: 4403-4417. DOI: 10.1021/Jp022326V  0.571
2003 Zhan C, Spencer P, Dixon DA. Computational Insights into the Chemical Structures and Mechanisms of the Chromogenic and Neurotoxic Effects of Aromatic γ-diketones The Journal of Physical Chemistry B. 107: 2853-2861. DOI: 10.1021/Jp0221486  0.349
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  0.38
2003 Feller D, Dixon DA, Francisco JS. Coupled Cluster Theory Determination of the Heats of Formation of Combustion-Related Compounds:  CO, HCO, CO2, HCO2, HOCO, HC(O)OH, and HC(O)OOH The Journal of Physical Chemistry A. 107: 1604-1617. DOI: 10.1021/Jp021569K  0.311
2003 Dixon DA, Feller D, Zhan C, Francisco JS. The gas and solution phase acidities of HNO, HOONO, HONO, and HONO2 International Journal of Mass Spectrometry. 227: 421-438. DOI: 10.1016/S1387-3806(03)00095-2  0.564
2003 Zhan C, Dixon DA, Matsuzawa NN, Ishitani A, Uda T. Time-dependent density functional theory calculations of the photoabsorption of fluorinated alkanes Journal of Fluorine Chemistry. 122: 27-35. DOI: 10.1016/S0022-1139(03)00077-0  0.38
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: 10.1021/Ja021026O  0.582
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 DOI: 10.1021/Ja0113394  0.57
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 DOI: 10.1021/Ja0173775  0.344
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  0.304
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  0.65
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  0.519
2002 Paukstis SJ, Gole JL, Dixon DA, Peterson KA. The ionization potential of Si2N and Si2O Journal of Physical Chemistry A. 106: 8435-8441. DOI: 10.1021/Jp020468J  0.319
2002 Dixon DA, Jong WAD, Peterson KA, Francisco JS. Heats of Formation of CBr, CHBr, and CBr2 from Ab Initio Quantum Chemistry Journal of Physical Chemistry A. 106: 4725-4728. DOI: 10.1021/Jp0147067  0.346
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  0.563
2002 Vargas R, Garza J, Hay BP, Dixon DA. Conformational Study of the Alanine Dipeptide at the MP2 and DFT Levels The Journal of Physical Chemistry A. 106: 3213-3218. DOI: 10.1021/Jp013952F  0.754
2002 Feller D, Dixon DA. Metal ion binding: An electronic structure study of M+(dimethyl ether)n, M = Cu, Ag, and Au and (n = 1-4), complexes Journal of Physical Chemistry A. 106: 5136-5143. DOI: 10.1021/Jp013911J  0.31
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  0.329
2002 Dixon DA, Feller D, Zhan C, Francisco JS. Decomposition Pathways of Peroxynitrous Acid:  Gas-Phase and Solution Energetics The Journal of Physical Chemistry A. 106: 3191-3196. DOI: 10.1021/Jp013783Z  0.578
2002 Gómez-Balderas R, Oviedo-Roa R, Martı́nez-Magadán J, Amador C, Dixon D. A comparative DFT study of the catalytic activity of the 3d transition metal sulphides surfaces Surface Science. 518: 163-173. DOI: 10.1016/S0039-6028(02)02123-4  0.322
2002 de Jong W, Harrison R, Nichols J, Dixon D. Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 107: 318-318. DOI: 10.1007/S00214-002-0328-Z  0.338
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  0.553
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  0.359
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 DOI: 10.1021/Ic001380S  0.751
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  0.364
2001 Feller D, Dixon DA. Extended benchmark studies of coupled cluster theory through triple excitations Journal of Chemical Physics. 115: 3484-3496. DOI: 10.1063/1.1388045  0.323
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  0.393
2001 de Jong WA, Harrison RJ, Dixon DA. Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets The Journal of Chemical Physics. 114: 48. DOI: 10.1063/1.1329891  0.362
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  0.74
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  0.6
2001 Matsuzawa NN, Ishitani A, Dixon DA, Uda T. Time-Dependent Density Functional Theory Calculations of Photoabsorption Spectra in the Vacuum Ultraviolet Region The Journal of Physical Chemistry A. 105: 4953-4962. DOI: 10.1021/Jp003937V  0.367
2001 Vargas R, Garza J, Friesner RA, Stern H, Hay BP, Dixon DA. Strength of the N-H⋯O=C and C-H⋯O=C bonds in formamide and N-methylacetamide dimers Journal of Physical Chemistry A. 105: 4963-4968. DOI: 10.1021/Jp003888M  0.766
2001 Ruscic B, Feller D, Dixon DA, Peterson KA, Harding LB, Asher RL, Wagner AF. Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical and a Lower Gas-Phase Bond Dissociation Energy of Water The Journal of Physical Chemistry A. 105: 1-4. DOI: 10.1021/Jp003711S  0.387
2001 Vargas R, Garza J, Dixon D, Hay B. Conformational analysis of N -benzylformamide Journal of Molecular Structure: Theochem. 541: 243-251. DOI: 10.1016/S0166-1280(00)00806-X  0.755
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  0.307
2001 Dixon D, Matsuzawa N, Ishitani A, Uda T. Time-Dependent Density Functional Theory Calculations of Photoabsorption of Fluorinated Cyclic Molecules in the Vacuum Ultraviolet Region Physica Status Solidi (B). 226: 69-77. DOI: 10.1002/1521-3951(200107)226:1<69::Aid-Pssb69>3.0.Co;2-7  0.358
2000 Gerken M, Kolb P, Wegner A, Mercier HP, 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: 2813-24. PMID 11232818 DOI: 10.1021/Ic000118G  0.305
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  0.347
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  0.337
2000 Garza J, Nichols JA, Dixon DA. The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules The Journal of Chemical Physics. 112: 7880-7890. DOI: 10.1063/1.481421  0.613
2000 Garza J, Nichols JA, Dixon DA. The Hartree product and the description of local and global quantities in atomic systems: A study within Kohn–Sham theory The Journal of Chemical Physics. 112: 1150-1157. DOI: 10.1063/1.480669  0.62
2000 Garza J, Nichols JA, Dixon DA. The role of the local-multiplicative Kohn–Sham potential on the description of occupied and unoccupied orbitals The Journal of Chemical Physics. 113: 6029-6034. DOI: 10.1063/1.1308547  0.645
2000 Feller D, Dixon DA. Predicting the Heats of Formation of Model Hydrocarbons up to Benzene The Journal of Physical Chemistry A. 104: 3048-3056. DOI: 10.1021/Jp994340M  0.382
2000 Rustad JR, Dixon DA, Kubicki JD, Felmy AR. Gas-Phase Acidities of Tetrahedral Oxyacids from ab Initio Electronic Structure Theory The Journal of Physical Chemistry A. 104: 4051-4057. DOI: 10.1021/Jp993421F  0.348
2000 Gole JL, Dixon DA. Isomerization of fluorophors on a treated silicon surface Journal of Physical Chemistry B. 104: 1777-1782. DOI: 10.1021/Jp9933469  0.345
2000 Bylaska EJ, Dixon DA, Felmy AR. The Free Energies of Reactions of Chlorinated Methanes with Aqueous Monovalent Anions:  Application of Ab Initio Electronic Structure Theory The Journal of Physical Chemistry A. 104: 610-617. DOI: 10.1021/Jp9923163  0.578
2000 Dixon DA, Feller D, Peterson KA, Gole JL. The Molecular Structure and Ionization Potential of Si2:  The Role of the Excited States in the Photoionization of Si2 The Journal of Physical Chemistry A. 104: 2326-2332. DOI: 10.1021/Jp992078B  0.317
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  0.378
2000 Vargas R, Garza J, Dixon DA, Hay BP. Conformational Analysis ofN,N,N`,N`-Tetramethylsuccinamide: The Role of C-H···O Hydrogen Bonds Journal of Physical Chemistry A. 104: 5115-5121. DOI: 10.1021/Jp000030O  0.758
2000 Christe KO, Dixon DA, McLemore D, Wilson WW, Sheehy JA. On a Quantitative Scale for Lewis Acidity and Recent Progress in Polynitrogen Chemistry Journal of Fluorine Chemistry. 101: 151-153. DOI: 10.1016/S0022-1139(99)00151-7  0.33
2000 Rustad JR, Dixon DA, Felmy AR. Intrinsic acidity of aluminum, chromium (III) and iron (III) μ3-hydroxo functional groups from ab initio electronic structure calculations Geochimica Et Cosmochimica Acta. 64: 1675-1680. DOI: 10.1016/S0016-7037(99)00384-1  0.315
2000 Zaragoza IP, Mart�nez-Magad�n JM, Santamaria R, Dixon D, Castro M. DFT study of the interaction of the HZSM-5 zeolite with the benzene molecule International Journal of Quantum Chemistry. 80: 125-132. DOI: 10.1002/1097-461X(2000)80:2<125::Aid-Qua8>3.0.Co;2-9  0.366
1999 Feller D, Dixon DA. Theoretical Study of the Heats of Formation of Small Silicon-Containing Compounds Journal of Physical Chemistry A. 103: 6413-6419. DOI: 10.1021/Jp990596G  0.303
1999 Dixon DA, Feller DF, Sandrone G. Heats of Formation of Simple Perfluorinated Carbon Compounds Journal of Physical Chemistry A. 103: 4744-4751. DOI: 10.1021/Jp990425B  0.803
1999 Sandrone G, Dixon DA, Hay BP. Conformational Analysis of Malonamide,N,N‘-Dimethylmalonamide, andN,N,N‘,N‘-Tetramethylmalonamide The Journal of Physical Chemistry A. 103: 3554-3561. DOI: 10.1021/Jp990029T  0.794
1999 Nicholas JB, Hay BP, Dixon DA. Ab Initio Molecular Orbital Study of Cation−π Binding between the Alkali-Metal Cations and Benzene Journal of Physical Chemistry A. 103: 1394-1400. DOI: 10.1021/Jp9837380  0.313
1999 Sandrone G, Dixon DA, Hay BP. C(sp2)−C(sp3) Rotational Barriers in Simple Amides:  H2N−C(O)R (R = Methyl, Ethyl, i-Propyl,tert-Butyl) The Journal of Physical Chemistry A. 103: 893-902. DOI: 10.1021/Jp982649K  0.797
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  0.377
1999 Rustad JR, Dixon DA, Rosso KM, Felmy AR. Trivalent Ion Hydrolysis Reactions:  A Linear Free-Energy Relationship Based on Density Functional Electronic Structure Calculations Journal of the American Chemical Society. 121: 3234-3235. DOI: 10.1021/Ja984217T  0.348
1999 McLemore DK, Dixon DA, Strauss SH. Density functional theory and fluorocarboranes Inorganica Chimica Acta. 294: 193-199. DOI: 10.1016/S0020-1693(99)00285-6  0.771
1999 Dixon DA, Feller D. Computational chemistry and process design Chemical Engineering Science. 54: 1929-1939. DOI: 10.1016/S0009-2509(98)00510-7  0.348
1998 Krespan CG, Dixon DA. Transformations of F-Alkyl Iodides and Bromides Induced by Nickel(0) Carbonyl. The Journal of Organic Chemistry. 63: 36-43. PMID 11674040 DOI: 10.1021/Jo970805Y  0.339
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  0.311
1998 Feller D, Dixon DA, Peterson KA. Heats of Formation of Simple Boron Compounds The Journal of Physical Chemistry A. 102: 7053-7059. DOI: 10.1021/Jp981734P  0.346
1998 Sandrone G, Dixon DA. A Periodic Density Functional Theory and Hartree−Fock Study of Alkali Halides with Gaussian Orbitals The Journal of Physical Chemistry A. 102: 10310-10317. DOI: 10.1021/Jp981431V  0.795
1998 Gole JL, Dixon DA. Electrochemical Methoxylation of an HF-Etched Porous Silicon Surface The Journal of Physical Chemistry B. 102: 1768-1774. DOI: 10.1021/Jp980140J  0.312
1998 Peterson KA, Xantheas SS, Dixon DA, Dunning TH. Predicting the proton affinities of H2O and NH3 Journal of Physical Chemistry A. 102: 2449-2454. DOI: 10.1021/Jp971510R  0.343
1998 Drake GW, Dixon DA, Sheehy JA, Boatz JA, Christe KO. Seven-coordinated pnicogens. Synthesis and characterization of the SbF7 2- and BiF7 2- dianions and a theoretical study of the AsF7 2- dianion Journal of the American Chemical Society. 120: 8392-8400. DOI: 10.1021/Ja9805728  0.314
1998 Christe KO, Wilson WW, Drake GW, Dixon DA, Boatz JA, Gnann RZ. Pentagonal plana AX5 species: Synthesis and characterization of the iodine(III) pentafluoride dianion, IF5 2- Journal of the American Chemical Society. 120: 4711-4716. DOI: 10.1021/Ja980057+  0.343
1998 Hay BP, Clement O, Sandrone G, Dixon DA. A Molecular Mechanics (MM3(96)) Force Field for Metal−Amide Complexes Inorganic Chemistry. 37: 5887-5894. DOI: 10.1021/Ic980641J  0.761
1998 Borrmann H, Campbell J, Dixon DA, Mercier HPA, Pirani AM, Schrobilgen GJ. Tl2Ch22-(Ch = Se and/or Te) Anions:  X-ray Crystal Structures and Raman Spectra of (2,2,2-crypt-K+)2Tl2Se22-and (2,2,2-crypt-K+)2Tl2Te22-and Solution77Se,203Tl, and205Tl NMR Spectroscopic and Theoretical Studies of Tl2Ch22-, In2Se22-, and In2Te22- † Inorganic Chemistry. 37: 1929-1943. DOI: 10.1021/Ic9710465  0.332
1998 Casteel WJ, Dixon DA, LeBlond N, Mercier HPA, Schrobilgen GJ. Lewis-Acid Properties of Technetium(VII) Dioxide Trifluoride, TcO2F3:  Characterization by19F,17O, and99Tc NMR Spectroscopy and Raman Spectroscopy, Density Functional Theory Calculations of TcO2F3, M+TcO2F4-[M = Li, Cs, N(CH3)4], and TcO2F3·CH3CN, and X-ray Crystal Structure of Li+TcO2F4- † Inorganic Chemistry. 37: 340-353. DOI: 10.1021/Ic9708935  0.36
1998 Felmy AR, Dixon DA, Rustad JR, Mason MJ, Onishi LM. The hydrolysis and carbonate complexation of strontium and calcium in aqueous solution. Use of molecular modeling calculations in the development of aqueous thermodynamic models The Journal of Chemical Thermodynamics. 30: 1103-1120. DOI: 10.1006/Jcht.1998.0376  0.319
1997 Gole JL, Dudel FP, Grantier D, Dixon DA. Origin of porous silicon photoluminescence: Evidence for a surface bound oxyhydride-like emitter Physical Review B. 56: 2137-2153. DOI: 10.1103/Physrevb.56.2137  0.303
1997 Kumaran SS, Su M, Lim KP, Michael JV, Klippenstein SJ, DiFelice J, Mudipalli PS, Kiefer JH, Dixon DA, Peterson KA. Experiments and Theory on the Thermal Decomposition of CHCl3and the Reactions of CCl2 The Journal of Physical Chemistry A. 101: 8653-8661. DOI: 10.1021/Jp971723G  0.35
1997 Dixon DA, Feller D, Peterson KA. Accurate Calculations of the Electron Affinity and Ionization Potential of the Methyl Radical The Journal of Physical Chemistry A. 101: 9405-9409. DOI: 10.1021/Jp970964L  0.345
1997 Matsuzawa N, Seto J, Dixon DA. Density Functional Theory Predictions of Second-Order Hyperpolarizabilities of Metallocenes The Journal of Physical Chemistry A. 101: 9391-9398. DOI: 10.1021/Jp952465V  0.319
1996 Kumaran SS, Su M, Lim KP, Michael JV, Wagner AF, Harding LB, Dixon DA. Ab InitioCalculations and Three Different Applications of Unimolecular Rate Theory for the Dissociations of CCl4, CFCl3, CF2Cl2, and CF3Cl The Journal of Physical Chemistry. 100: 7541-7549. DOI: 10.1021/Jp9600470  0.305
1996 Feyereisen MW, Feller D, Dixon DA. Hydrogen bond energy of the water dimer The Journal of Physical Chemistry. 100: 2993-2997. DOI: 10.1021/Jp952860L  0.363
1996 and KDD, Dixon DA. Reliable Reaction Enthalpies for Neutral Amide Hydrolysis and the Heat of Formation for Formamide The Journal of Physical Chemistry. 100: 3965-3973. DOI: 10.1021/Jp952677S  0.364
1996 Borghi R, Lunazzi L, Placucci G, Krusic PJ, Dixon DA, Matsuzawa N, Ata M. Addition of Aryl and Fluoroalkyl Radicals to Fullerene C70: ESR Detection of Five Regioisomeric Adducts and Density Functional Calculations† Journal of the American Chemical Society. 118: 7608-7617. DOI: 10.1021/Ja960979H  0.346
1996 Krespan CG, Dixon DA. Fluoroolefin condensation catalyzed by aluminum chlorofluoride Journal of Fluorine Chemistry. 77: 117-126. DOI: 10.1016/0022-1139(96)03388-X  0.344
1995 Matsuzawa N, Ata M, Dixon DA. Theoretical Studies of Dihydroxybuckminsterfullerene, C60(OH)2 The Journal of Physical Chemistry. 99: 9717-9723. DOI: 10.1021/J100024A012  0.316
1995 Dixon DA, Chase BE, Fitzgerald G, Matsuzawa N. Prediction of the fundamental vibrational frequencies for C60 by local density functional theory The Journal of Physical Chemistry. 99: 4486-4489. DOI: 10.1021/J100013A018  0.336
1995 Christe KO, Dixon DA, Sanders JCP, Schrobilgen GJ, Tsai SS, Wilson WW. On the Structure of the [XeOF5]- Anion and of Heptacoordinated Complex Fluorides Containing One or Two Highly Repulsive Ligands or Sterically Active Free Valence Electron Pairs Inorganic Chemistry. 34: 1868-1874. DOI: 10.1021/Ic00111A039  0.314
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  0.312
1995 Gassman PG, Mlinari?-Majerski K, Kova? B, Chen H, Dixon DA. Nature of the highest occupied molecular orbitals oftrans- andcis-bicyclo[4.1.0]hept-3-enes Journal of Physical Organic Chemistry. 8: 149-158. DOI: 10.1002/Poc.610080305  0.362
1994 Arduengo AJ, Dias HVR, Dixon DA, Harlow RL, Klooster WT, Koetzle TF. Electron Distribution in a Stable Carbene Journal of the American Chemical Society. 116: 6812-6822. DOI: 10.1021/Ja00094A040  0.541
1994 Dixon DA, Dobbs KD, Valentini JJ. Amide-Water and Amide-Amide Hydrogen Bond Strengths The Journal of Physical Chemistry. 98: 13435-13439. DOI: 10.1021/j100102a001  0.512
1994 Dixon DA, Dobbs KD, Valentini JJ. Amide-water and amide-amide hydrogen bond strengths Journal of Physical Chemistry. 98: 13435-13439. DOI: 10.1021/J100102A001  0.561
1994 Dobbs KD, Dixon DA. Ab Initio Prediction of the Activation Energy for the Abstraction of a Hydrogen Atom from Methane by Chlorine Atom The Journal of Physical Chemistry. 98: 12584-12589. DOI: 10.1021/J100099A021  0.325
1994 Dobbs KD, Dixon DA. Ab Initio Prediction of the Activation Energies for the Abstraction and Exchange Reactions of H with CH4 and SiH4 The Journal of Physical Chemistry. 98: 5290-5297. DOI: 10.1021/J100071A019  0.354
1994 Dobbs KD, Dixon DA. Prediction of Infrared Intensities by Using Density Functional Theory. Applications to H2O, HOO, CH4, and C2H4 The Journal of Physical Chemistry. 98: 4498-4501. DOI: 10.1021/J100068A004  0.335
1994 Dixon DA, Matsuzawa N. Density Functional Study of the Structures and Nonlinear Optical Properties of Urea The Journal of Physical Chemistry. 98: 3967-3977. DOI: 10.1021/J100066A011  0.389
1994 Matsuzawa N, Ata M, Dixon DA, Fitzgerald G. Dimerization of C60: The Formation of Dumbbell-Shaped C120 The Journal of Physical Chemistry. 98: 2555-2563. DOI: 10.1021/J100061A009  0.324
1993 Dobbs KD, Dixon DA, Komornicki A. Ab initio prediction of the barrier height for abstraction of H from CH4 by OH The Journal of Chemical Physics. 98: 8852-8858. DOI: 10.1063/1.464442  0.377
1993 Christe KO, Curtis EC, Dixon DA. On the structure of IOF5 [iodine fluoride oxide] Journal of the American Chemical Society. 115: 9655-9658. DOI: 10.1021/Ja00074A034  0.329
1993 Christe KO, Dixon DA, Sanders JCP, Schrobilgen GJ, Wilson WW. Heptacoordination: pentagonal bipyramidal heptafluoroxenon(1+) XeF7+ and heptafluorotellurate(1-) TeF7- ions Journal of the American Chemical Society. 115: 9461-9467. DOI: 10.1021/Ja00074A011  0.383
1993 Christe KO, Wilson WW, Dixon DA, Khan SI, Bau R, Metzenthin T, Lu R. The aminodiazonium cation, H2N3+ Journal of the American Chemical Society. 115: 1836-1842. DOI: 10.1021/Ja00058A031  0.499
1993 Christe KO, Curtis EC, Dixon DA. On the problem of heptacoordination: vibrational spectra, structure, and fluxionality of iodine heptafluoride Journal of the American Chemical Society. 115: 1520-1526. DOI: 10.1021/Ja00057A044  0.319
1993 Nakao T, Dixon DA, Chen H. Electronic structure of palladium dimer from density functional theory The Journal of Physical Chemistry. 97: 12665-12667. DOI: 10.1021/J100151A005  0.388
1993 Dobbs KD, Dixon DA. Prediction of activation energies for the exchange reaction H + H'X .fwdarw. H' + HX by ab initio molecular orbital methods The Journal of Physical Chemistry. 97: 2085-2091. DOI: 10.1021/J100112A006  0.391
1993 Christe KO, Dixon DA, Sanders JCP, Schrobilgen GJ, Wilson WW. The hexafluorooxotechnetate(2-) anion: the first example of a multiply charged, pentagonal bipyramidal, main-group element AX5YZ species and the vibrational spectra of the TeOF5- anion Inorganic Chemistry. 32: 4089-4093. DOI: 10.1021/Ic00071A020  0.324
1993 Dixon DA, Farnham WB, Heilemann W, Mews R, Noltemeyer M. Structural studies of tris(dialkylamino) sulfonium (TAS) fluorosilicates Heteroatom Chemistry. 4: 287-295. DOI: 10.1002/Hc.520040225  0.356
1992 Komornicki A, Dixon DA. Accurate proton affinities:Abinitioproton binding energies for N2, CO, CO2, and CH4 The Journal of Chemical Physics. 97: 1087-1094. DOI: 10.1063/1.463288  0.378
1992 Dixon DA, DeKock RL. The electronic structure and vibrational frequencies of CNN and SiNN from local density functional methods The Journal of Chemical Physics. 97: 1157-1161. DOI: 10.1063/1.463243  0.361
1992 Komornicki A, Dixon DA, Taylor PR. Concerted hydrogen atom exchange between three HF molecules The Journal of Chemical Physics. 96: 2920-2925. DOI: 10.1063/1.461988  0.37
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