David G. Abrecht, Ph.D. - Related publications

Affiliations: 
2013 Chemical Engineering California Institute of Technology, Pasadena, CA 
Area:
Chemical Engineering, Materials Science Engineering
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50 most relevant papers in past 60 days:
Year Citation  Score
2019 Sur S, Quintas-Sánchez E, Ndengué SA, Dawes R. Development of a potential energy surface for the O-Ar system: rovibrational states of the complex. Physical Chemistry Chemical Physics : Pccp. PMID 30892345 DOI: 10.1039/c9cp01044k   
2019 Dang A, Liu Y, Turecek F. UV-Vis Action Spectroscopy of Guanine, 9-Methylguanine, and Guanosine Cation Radicals in the Gas Phase. The Journal of Physical Chemistry. A. PMID 30912657 DOI: 10.1021/acs.jpca.9b01542   
2019 Mason JL, Topolski JE, Ewigleben J, Iyengar SS, Jarrold CC. Photoelectrons Are Not Always Quite Free. The Journal of Physical Chemistry Letters. 10: 144-149. PMID 30569715 DOI: 10.1021/acs.jpclett.8b03253   
2019 Lopez Vidal M, Feng X, Epifanovsky E, Krylov AI, Coriani S. A new and efficient equation-of-motion coupled-cluster framework for core-excited and core-ionized states. Journal of Chemical Theory and Computation. PMID 30964297 DOI: 10.1021/acs.jctc.9b00039   
2019 Wei R, Chen X, Gong Y. Bidentate Sulfur Dioxide Complexes of Scandium, Yttrium, and Lanthanum Difluorides. Inorganic Chemistry. PMID 30915831 DOI: 10.1021/acs.inorgchem.9b00365   
2019 Ghafarian Shirazi R, Neese F, Pantazis DA, Bistoni G. The Physical Nature of Differential Spin State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbitals Coupled Cluster Study. The Journal of Physical Chemistry. A. PMID 30938995 DOI: 10.1021/acs.jpca.9b01051   
2019 Mailman A, Robertson CM, Winter SM, Dube PA, Oakley RT. The Importance of Electronic Dimensionality in Multiorbital Radical Conductors. Inorganic Chemistry. PMID 31021620 DOI: 10.1021/acs.inorgchem.9b00691   
2019 Liu C, Tkachenko NV, Popov IA, Fedik N, Min X, Xu CQ, Li J, McGrady JE, Boldyrev AI, Sun ZM. Structure and Bonding in [Sb@In8Sb12]3- and [Sb@In8Sb12]5. Angewandte Chemie (International Ed. in English). PMID 31013397 DOI: 10.1002/anie.201904109   
2019 Huang J, Yang D, Zhou Y, Xie D. A new full-dimensional ab initio intermolecular potential energy surface and vibrational states for (HF) and (DF). The Journal of Chemical Physics. 150: 154302. PMID 31005125 DOI: 10.1063/1.5090225   
2019 Cox RM, Armentrout PB. Activation of Water by Thorium Cation: A Guided Ion Beam and Quantum Chemical Study. Journal of the American Society For Mass Spectrometry. PMID 31016605 DOI: 10.1007/s13361-019-02162-1   
2019 Lu Q, Neese F, Bistoni G. London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study. Physical Chemistry Chemical Physics : Pccp. PMID 30957805 DOI: 10.1039/c9cp01309a   
2019 Feng S, Shan S, Guo H, Xu H, Yan B. Interaction and Photodissociation of Electronic Excited States of HS in the Ultraviolet Region: A Theoretical Contribution. The Journal of Physical Chemistry. A. PMID 30951309 DOI: 10.1021/acs.jpca.9b00800   
2019 Pawłowski F, Olsen J, Jørgensen P. Cluster perturbation theory. V. Theoretical foundation for cluster linear target states. The Journal of Chemical Physics. 150: 134112. PMID 30954052 DOI: 10.1063/1.5053627   
2019 Kumar P, Kłos J, Poirier B, Alexander MH, Guo H. Accurate characterization of the lowest triplet potential energy surface of SO with a coupled cluster method. The Journal of Chemical Physics. 150: 144303. PMID 30981276 DOI: 10.1063/1.5088959   
2019 Reza MA, Telfah H, Xu R, Liu J. Room-Temperature Cavity Ring-Down Spectroscopy of Methylallyl Peroxy Radicals. The Journal of Physical Chemistry. A. PMID 30939007 DOI: 10.1021/acs.jpca.9b01233   
2019 Li X, Tang Y, Li S, Gui Y. Spectroscopic properties and activated mechanism of NO on isolated cationic tantalum clusters: A first-principles study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 216: 335-341. PMID 30909090 DOI: 10.1016/j.saa.2019.03.052   
2019 Petersen AC, Koerstz M, Mikkelsen KV, Sølling TI. Electronic Predissociation in the Dichloromethane Cation CHCl Electronic State A. The Journal of Physical Chemistry. A. PMID 30986053 DOI: 10.1021/acs.jpca.9b02022   
2019 Tang S, Du L. Effects of methylation in acceptors on the hydrogen bond complexes between 2,2,2-trifluoroethanol and cyclic ethers. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 217: 237-246. PMID 30947132 DOI: 10.1016/j.saa.2019.03.088   
2019 Xin JF, Han XR, He FF, Ding YH. Global Isomeric Survey of Elusive Cyclopropanetrione: Unknown but Viable Isomers. Frontiers in Chemistry. 7: 193. PMID 31001519 DOI: 10.3389/fchem.2019.00193   
2019 Tam NM, Duong LV, Pham HT, Nguyen MT, Pham-Ho MP. Effects of single and double nickel doping on boron clusters: stabilization of tubular structures in BNi, n = 2-22, m = 1, 2. Physical Chemistry Chemical Physics : Pccp. PMID 30941393 DOI: 10.1039/c9cp00762h   
2019 Oosterbaan KJ, White AF, Head-Gordon M. Non-orthogonal configuration interaction with single substitutions for core-excited states: An extension to doublet radicals. Journal of Chemical Theory and Computation. PMID 31017781 DOI: 10.1021/acs.jctc.8b01259   
2019 Lyle J, Jagau TC, Mabbs R. Spectroscopy of temporary anion states: Renner-Teller coupling and electronic autodetachment in copper difluoride anion. Faraday Discussions. PMID 31020282 DOI: 10.1039/c8fd00224j   
2019 Shi B, Nachtigallová D, Aquino AJA, Machado FBC, Lischka H. High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots. The Journal of Chemical Physics. 150: 124302. PMID 30927896 DOI: 10.1063/1.5086760   
2019 Mei Y, Yang W. Excited State Potential Energy Surfaces, Conical Intersections and Analytical Gradients from Ground State Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 31038964 DOI: 10.1021/acs.jpclett.9b00712   
2019 Xu Y, Xi S, Wang F, Li XY. A Theoretical Study on Reactions of Alkylperoxy Radicals. The Journal of Physical Chemistry. A. PMID 30990689 DOI: 10.1021/acs.jpca.9b01496   
2019 Pawłowski F, Olsen J, Jørgensen P. Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies. The Journal of Chemical Physics. 150: 134108. PMID 30954041 DOI: 10.1063/1.5004037   
2019 Ariyarathna IR, Miliordos E. Electronic and Geometric Structure Analysis of Neutral and Anionic Metal Nitric Chalcogens: The Case of MNX Series (M=Li, Na, Be and X=O, S, Se, Te). Journal of Computational Chemistry. PMID 30920017 DOI: 10.1002/jcc.25829   
2019 Kumar MA, Ashutosh P, Vargeese AA. The Decomposition Mechanism of Hexanitrohexaazaisowurtzitane (CL-20) by Coupled Computational and Experimental Study. The Journal of Physical Chemistry. A. PMID 30995040 DOI: 10.1021/acs.jpca.9b01197   
2019 Brown AR, Brice JT, Franke PR, Douberly GE. Infrared Spectrum of Fulvenallene and Fulvenallenyl in Helium Droplets. The Journal of Physical Chemistry. A. PMID 30983342 DOI: 10.1021/acs.jpca.9b01661   
2019 Shee J, Rudshteyn B, Arthur EJ, Zhang S, Reichman DR, Friesner RA. On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules. Journal of Chemical Theory and Computation. PMID 30883110 DOI: 10.1021/acs.jctc.9b00083   
2019 Yu W, Gao CZ, Jiang T, Zou Y, Wang JG, Wu Y, Wei B. A theoretical study of Ar-acetylene collisions at 1.2 MeV: Ionization and dissociation dynamics. The Journal of Chemical Physics. 150: 124304. PMID 30927893 DOI: 10.1063/1.5082729   
2019 Zhou X, Cao Z, Wang F. Analytical energy gradients for ionized states using equation-of-motion coupled-cluster theory with spin-orbit coupling. The Journal of Chemical Physics. 150: 154114. PMID 31005096 DOI: 10.1063/1.5088639   
2019 Höfener S, Günther BAR, Harding ME, Gade LH. Understanding UV-Vis Spectra of Halogenated Tetraazaperopyrenes (TAPPs): A Computational Study. The Journal of Physical Chemistry. A. PMID 30869896 DOI: 10.1021/acs.jpca.8b12296   
2019 Pawłowski F, Olsen J, Jørgensen P. Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties. The Journal of Chemical Physics. 150: 134111. PMID 30954043 DOI: 10.1063/1.5053622   
2019 Tang J, Ao B, Huang L, Ye X, Gu Y, Chen Q. Metallization and positive pressure dependency of bandgap in solid neon. The Journal of Chemical Physics. 150: 111103. PMID 30901987 DOI: 10.1063/1.5089489   
2019 Kumar A, Schweitzer-Stenner R, Wong BM. A new interpretation of the structure and solvent dependence of the far UV circular dichroism spectrum of short oligopeptides. Chemical Communications (Cambridge, England). PMID 31032831 DOI: 10.1039/c9cc01513b   
2019 Pal S, Kumar M, Singh R, Kumar N. Evaluation of Electron Impact Ionization Cross Sections for Molecules. The Journal of Physical Chemistry. A. PMID 31020838 DOI: 10.1021/acs.jpca.9b02021   
2019 Kender WT, Turro C. Unusually Slow Internal Conversion in N-Heterocyclic Carbene/Carbanion Cyclometallated Ru(II) Complexes: A Hammett Relationship. The Journal of Physical Chemistry. A. PMID 30896168 DOI: 10.1021/acs.jpca.9b00858   
2019 Zaharieva I, Dau H. Energetics and Kinetics of S-State Transitions Monitored by Delayed Chlorophyll Fluorescence. Frontiers in Plant Science. 10: 386. PMID 30984228 DOI: 10.3389/fpls.2019.00386   
2019 Kang DW, Kim HL, Kwon CH. Conformational preference and cationic structure of 2-methylpyrazine by VUV-MATI spectroscopy and natural bond orbital analysis. Physical Chemistry Chemical Physics : Pccp. PMID 31012885 DOI: 10.1039/c9cp00766k   
2019 Kellogg M, Akil A, Muthiah Ravinson DS, Estergreen L, Bradforth SE, Thompson ME. Symmetry breaking charge transfer as a means to study electron transfer with no driving force. Faraday Discussions. PMID 31020304 DOI: 10.1039/c8fd00201k   
2019 Homray M, Mondal S, Misra A, Chattaraj PK. Bond stretch isomerism in Be driven by the Renner-Teller effect. Physical Chemistry Chemical Physics : Pccp. PMID 30924835 DOI: 10.1039/c9cp00643e   
2019 Mei Y, Yang W. Charge transfer excitation energies from ground state density functional theory calculations. The Journal of Chemical Physics. 150: 144109. PMID 30981264 DOI: 10.1063/1.5087883   
2019 Jin Y, Yang W. Excitation Energies from the Single-Particle Green's Function with the GW Approximation. The Journal of Physical Chemistry. A. PMID 30920830 DOI: 10.1021/acs.jpca.9b02379   
2019 Wang JQ, Chi C, Lu JB, Meng L, Luo M, Hu HS, Zhou M, Li J. Triple bonds between iron and heavier group-14 elements in the AFe(CO) complexes (A = Ge, Sn, and Pb). Chemical Communications (Cambridge, England). PMID 31020278 DOI: 10.1039/c8cc09340g   
2019 Tan JA, Kuo JL. A theoretical study on the infrared signatures of proton-bound rare gas dimers (Rg-H-Rg), Rg = {Ne, Ar, Kr, and Xe}. The Journal of Chemical Physics. 150: 124305. PMID 30927880 DOI: 10.1063/1.5090031   
2019 Manzhos S, Pal A, Chen Y, Giorgi G. Effect of organic cation states on electronic properties of mixed organic-inorganic halide perovskite clusters. Physical Chemistry Chemical Physics : Pccp. PMID 30938379 DOI: 10.1039/c9cp01348b   
2019 Elliott JD, Colonna N, Marsili M, Marzari N, Umari P. Koopmans meets Bethe-Salpeter: Excitonic optical spectra from GW-free simulations. Journal of Chemical Theory and Computation. PMID 30998361 DOI: 10.1021/acs.jctc.8b01271   
2019 Feng R, Glendening ED, Peterson KA. Actinyl cation-cation interactions in the gas phase: an accurate thermochemical study. Physical Chemistry Chemical Physics : Pccp. PMID 30924477 DOI: 10.1039/c9cp00760a   
2019 Hespeels F, Heuskin AC, Tabarrant T, Scifoni E, Kraemer M, Chêne G, Strivay D, Lucas S. Backscattered electron emission after proton impact on gold nanoparticles with and without polymer shell coating. Physics in Medicine and Biology. PMID 30986778 DOI: 10.1088/1361-6560/ab195f