Timothy James (T.J.) Clark, Ph.D. - Related publications

1988-2010 University of California, Berkeley, Berkeley, CA 
art history, social history of art, gender studies
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Khan SN, Miliordos E. Electronic Structure of RhO, Its Ammoniated Complexes (NH)RhO, and Mechanistic Exploration of CH Activation by Them. Inorganic Chemistry. PMID 34637614 DOI: 10.1021/acs.inorgchem.1c01447   
2021 Toda MJ, Lodowski P, Mamun AA, Kozlowski PM. Electronic and photolytic properties of hydridocobalamin. Journal of Photochemistry and Photobiology. B, Biology. 224: 112295. PMID 34548209 DOI: 10.1016/j.jphotobiol.2021.112295   
2021 Saunders LK, Pallipurath AR, Gutmann MJ, Nowell H, Zhang N, Allan DR. A quantum crystallographic approach to short hydrogen bonds. Crystengcomm. 23: 6180-6190. PMID 34588923 DOI: 10.1039/d1ce00355k   
2021 Moreno-Fuquen R, Arango-Daraviña K, Kennedy AR. Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular docking of N-(2-methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine, a precursor for drug design against chronic myeloid leukemia. Acta Crystallographica. Section C, Structural Chemistry. 77: 621-632. PMID 34607985 DOI: 10.1107/S2053229621009487   
2021 Orenha RP, Peixoto LB, Caramori GF, Piotrowski MJ, de Araújo Batista KE, Contreras-Garcia J, Cardenas C, Morgon NH, Mendizabal F, Parreira RLT. Designing boron and metal complexes for fluoride recognition: a computational perspective. Physical Chemistry Chemical Physics : Pccp. 23: 22768-22778. PMID 34608898 DOI: 10.1039/d1cp02514g   
2021 Wang J, Fang WH, Qu LB, Shen L, Maseras F, Chen X. An Expanded SET Model Associated with the Functional Hindrance Dominates the Amide-Directed Distal sp C-H Functionalization. Journal of the American Chemical Society. PMID 34761900 DOI: 10.1021/jacs.1c07983   
2021 Bodzioch A, Pietrzak A, Kaszyński P. Axially Chiral Stable Radicals: Resolution and Characterization of Blatter Radical Atropisomers. Organic Letters. 23: 7508-7512. PMID 34533961 DOI: 10.1021/acs.orglett.1c02733   
2021 Dang H, Wang G, Yu C, Ning X, Zhang J, Zhang N, Gao Y, Xu R, Wang C. Study on Chemical Bond Dissociation and the Removal of Oxygen-Containing Functional Groups of Low-Rank Coal during Hydrothermal Carbonization: DFT Calculations. Acs Omega. 6: 25772-25781. PMID 34632233 DOI: 10.1021/acsomega.1c03866   
2021 Pradhan AK, Shyam A, Mondal P. Quantum Chemical Investigations on the Hydrolysis of Gold(III)-Based Anticancer Drugs and Their Interaction with Amino Acid Residues. Acs Omega. 6: 28084-28097. PMID 34723008 DOI: 10.1021/acsomega.1c04168   
2021 Barone V, Li X, Spada L, Alessandrini S, Zheng Y, Lengsfeld KG, Grabow JU, Feng G, Puzzarini C. Stacked but not Stuck: Unveiling the Role of π → π* Interactions with the Help of the Benzofuran-Formaldehyde Complex. Angewandte Chemie (International Ed. in English). PMID 34697878 DOI: 10.1002/anie.202113737   
2021 Mishra DK, Gopakumar G, Pugazhenthi G, Siva Brahmmananda Rao CV, Nagarajan S, Banerjee T. Molecular and Spectroscopic Insights into a Metal Salt-Based Deep Eutectic Solvent: A Combined Quantum Theory of Atoms in Molecules, Noncovalent Interaction, and Density Functional Theory Study. The Journal of Physical Chemistry. A. PMID 34710329 DOI: 10.1021/acs.jpca.1c07809   
2021 Pal TK, Mumit MA, Hossen J, Paul S, Alam MA, Islam MA, Sheikh MC. Computational and experimental insight into antituberculosis agent, ()-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis. Heliyon. 7: e08209. PMID 34729438 DOI: 10.1016/j.heliyon.2021.e08209   
2021 Liang X, Fang H. Fine-tuning directionality of ESIPT behavior of the asymmetric two proton acceptor system via atomic electronegativity. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 266: 120406. PMID 34600322 DOI: 10.1016/j.saa.2021.120406   
2021 Lu J, Lu QH, Li XJ. Quantum chemistry calculations of the growth patterns, simulated photoelectron spectra, and electronic properties of LaASi (A = Sc, Y, La; ≤ 10) compounds and their anions. Physical Chemistry Chemical Physics : Pccp. PMID 34755155 DOI: 10.1039/d1cp03767f   
2021 Ratcliff LE, Genovese L, Park H, Littlewood PB, Lopez-Bezanilla A. Exploring Metastable States in UOusing Hybrid Functionals and Dynamical Mean Field Theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 34818628 DOI: 10.1088/1361-648X/ac3cf1   
2021 Brager DM, Nicholas AD, Schofield MH, Cahill CL. Pb-Oxo Interactions in Uranyl Hybrid Materials: A Combined Experimental and Computational Analysis of Bonding and Spectroscopic Properties. Inorganic Chemistry. PMID 34727497 DOI: 10.1021/acs.inorgchem.1c02518   
2021 Stanton SA, Du JJ, Lai F, Stanton G, Hawkins BA, Ong JA, Groundwater PW, Platts JA, Hibbs DE. Understanding Hygroscopicity of Theophylline a Novel Cocrystal Polymorph: A Charge Density Study. The Journal of Physical Chemistry. A. PMID 34731566 DOI: 10.1021/acs.jpca.0c09536   
2021 Stanton SA, Du JJ, Lai F, Stanton G, Hawkins BA, Ong JA, Groundwater PW, Platts JA, Hibbs DE. Understanding Hygroscopicity of Theophylline a Novel Cocrystal Polymorph: A Charge Density Study. The Journal of Physical Chemistry. A. PMID 34731566 DOI: 10.1021/acs.jpca.0c09536   
2021 Menéndez Crespo D, Wagner FR, Francisco E, Martín Pendás Á, Grin Y, Kohout M. Interacting Quantum Atoms Method for Crystalline Solids. The Journal of Physical Chemistry. A. 125: 9011-9025. PMID 34596415 DOI: 10.1021/acs.jpca.1c06574   
2021 Chu LY, Wang M, Ma JB. Conversion of carbon dioxide to a novel molecule NCNBO mediated by NbBN anions at room temperature. Physical Chemistry Chemical Physics : Pccp. PMID 34596195 DOI: 10.1039/d1cp03613k   
2021 Kiefer PM, Daschakraborty S, Pines D, Pines E, Hynes JT. Electron Flow Characterization of Charge Transfer for Carbonic Acid to Strong Base Proton Transfer in Aqueous Solution. The Journal of Physical Chemistry. B. PMID 34623157 DOI: 10.1021/acs.jpcb.1c05824   
2021 Huang X, Domcke W. Ab Initio Nonadiabatic Surface-Hopping Trajectory Simulations of Photocatalytic Water Oxidation and Hydrogen Evolution with the Heptazine Chromophore. The Journal of Physical Chemistry. A. PMID 34748705 DOI: 10.1021/acs.jpca.1c08291   
2021 Bary G, Ghani L, Jamil MI, Arslan M, Ahmed W, Ahmad A, Sajid M, Ahmad R, Huang D. Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory. Scientific Reports. 11: 19683. PMID 34608168 DOI: 10.1038/s41598-021-97662-0   
2021 Ciborowski SM, Mitra A, Harris RM, Liu G, Sharma P, Khetrapal N, Blankenhorn M, Gagliardi L, Bowen KH. Metal-Metal Bonding in Actinide Dimers: U and U. Journal of the American Chemical Society. PMID 34609860 DOI: 10.1021/jacs.1c06417   
2021 Schnabel J, Cheng L, Köhn A. Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb. The Journal of Chemical Physics. 155: 124101. PMID 34598557 DOI: 10.1063/5.0062098   
2021 Lewis AM, Grisafi A, Ceriotti M, Rossi M. Learning Electron Densities in the Condensed Phase. Journal of Chemical Theory and Computation. 17: 7203-7214. PMID 34669406 DOI: 10.1021/acs.jctc.1c00576   
2021 Duong LV, Si NT, Hung NP, Nguyen MT. The binary boron lithium clusters BLi with = 1-14: in search for hydrogen storage materials. Physical Chemistry Chemical Physics : Pccp. PMID 34723314 DOI: 10.1039/d1cp03682c   
2021 Blokker E, Sun X, Poater J, van der Schuur JM, Hamlin TA, Bickelhaupt FM. The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trend in Bond Strength. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34609774 DOI: 10.1002/chem.202103544   
2021 Baweja S, Chowdhury PR, Maity S. Excited state hydrogen atom transfer pathways in 2,7-diazaindole - S (S = HO and NH) clusters. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 265: 120386. PMID 34560582 DOI: 10.1016/j.saa.2021.120386   
2021 Chattaraj S, Bhattacharyya A, Sadhu B. Role of O Substitution in Expanded Porphyrins on Uranyl Complexation: Orbital- and Density-Based Analyses. Inorganic Chemistry. PMID 34586785 DOI: 10.1021/acs.inorgchem.1c01981   
2021 Petelski AN, Pamies SC, Sosa GL. How procyanidin C1 sticks to collagen: The role of proline rings. Biophysical Chemistry. 276: 106627. PMID 34089979 DOI: 10.1016/j.bpc.2021.106627   
2021 Pei G, Shu CC, Li M, Sun ZM, Yang T. Electronic structures and properties of dianionic pentacarbonyls [TM(CO)] (TM = Cr, Mo, W). Physical Chemistry Chemical Physics : Pccp. 23: 18640-18646. PMID 34612401 DOI: 10.1039/d1cp01592c   
2021 Alam K, Das T, Chakraborty S, Sen P. Finding the catalytically active sites on the layered tri-chalcogenide compounds CoPS and NiPS for hydrogen evolution reaction. Physical Chemistry Chemical Physics : Pccp. PMID 34661231 DOI: 10.1039/d1cp01539g   
2021 Piotrowski MJ, Orenha RP, Parreira RLT, Guedes-Sobrinho D. Assessment of the van der Waals, Hubbard U parameter and spin-orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters. Journal of Computational Chemistry. PMID 34751955 DOI: 10.1002/jcc.26784   
2021 Sparrow ZM, Ernst BG, Joo PT, Lao KU, DiStasio RA. NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts. The Journal of Chemical Physics. 155: 184303. PMID 34773949 DOI: 10.1063/5.0068862   
2021 Duarte LJ, Richter WE, Bruns RE, Popelier PLA. Electrostatics Explains the Reverse Lewis Acidity of BH and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies. The Journal of Physical Chemistry. A. 125: 8615-8625. PMID 34549960 DOI: 10.1021/acs.jpca.1c05766   
2021 Kumar A, DeGregorio N, Iyengar SS. Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions. Journal of Chemical Theory and Computation. PMID 34623129 DOI: 10.1021/acs.jctc.1c00065   
2021 Alkorta I, Elguero J, Del Bene JE. Perturbing the O-HO Hydrogen Bond in 1-oxo-3-hydroxy-2-propene. Molecules (Basel, Switzerland). 26. PMID 34064185 DOI: 10.3390/molecules26113086   
2021 Ceselin G, Barone V, Tasinato N. Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry. Journal of Chemical Theory and Computation. 17: 7290-7311. PMID 34666488 DOI: 10.1021/acs.jctc.1c00788   
2021 Liu X, Li Y, Yang Q, Cai H, Wang L, Zhao X. Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group. Journal of Molecular Modeling. 27: 350. PMID 34757484 DOI: 10.1007/s00894-021-04977-w   
2021 Tian Z, Kale VS, Wang Y, Kandambeth S, Czaban-Jóźwiak J, Shekhah O, Eddaoudi M, Alshareef HN. High-Capacity NH Charge Storage in Covalent Organic Frameworks. Journal of the American Chemical Society. PMID 34739750 DOI: 10.1021/jacs.1c09290   
2021 Salim M, Rafiq M, El-Badry YA, Khera RA, Khalid M, Iqbal J. Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell. Journal of Molecular Modeling. 27: 316. PMID 34628569 DOI: 10.1007/s00894-021-04922-x   
2021 Yuen PK, Lau CMD. Fragmentation method for assigning oxidation numbers in organic and bioorganic compounds. Biochemistry and Molecular Biology Education : a Bimonthly Publication of the International Union of Biochemistry and Molecular Biology. PMID 34741582 DOI: 10.1002/bmb.21582   
2021 Schell J, Yang K, Glaser R. Computational Investigation of the Thermochemistry of the CO Capture Reaction by Ethylamine, Propylamine, and Butylamine in Aqueous Solution Considering the Full Conformational Space via Boltzmann Statistics. The Journal of Physical Chemistry. A. PMID 34714081 DOI: 10.1021/acs.jpca.1c06294   
2021 Wang H, Wang X, Tian X, Cheng W, Zheng Y, Obenchain DA, Xu X, Gou Q. Competitive tetrel bond and hydrogen bond in benzaldehyde-CO: characterization rotational spectroscopy. Physical Chemistry Chemical Physics : Pccp. PMID 34757355 DOI: 10.1039/d1cp03608d   
2021 Warburton RE, Mayer JM, Hammes-Schiffer S. Proton-Coupled Defects Impact O-H Bond Dissociation Free Energies on Metal Oxide Surfaces. The Journal of Physical Chemistry Letters. 12: 9761-9767. PMID 34595925 DOI: 10.1021/acs.jpclett.1c02837   
2021 Ruan M, Zhao YX, Zhang MQ, He SG. Methane Activation by (MoO3)5O- Cluster Anions: The Importance of Orbital Orientation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34672031 DOI: 10.1002/chem.202103321   
2021 Dubey G, Awari S, Singh T, Sahoo SC, Bharatam PV. Mesoionic and N-Heterocyclic Carbenes Coordinated N Center: Experimental and Computational Analysis. Chempluschem. 86: 1416-1420. PMID 34636173 DOI: 10.1002/cplu.202100281   
2021 Kretić DS, Veljković IS, Đunović AB, Veljković DŽ. Chelate Coordination Compounds as a New Class of High-Energy Materials: The Case of Nitro-Bis(Acetylacetonato) Complexes. Molecules (Basel, Switzerland). 26. PMID 34576908 DOI: 10.3390/molecules26185438   
2021 Gray JG, Case DA. Refinement of RNA Structures Using Amber Force Fields. Crystals. 11. PMID 34745655 DOI: 10.3390/cryst11070771