Keith V. Lawler, Ph.D. - Related publications

Affiliations: 
2009 Chemistry University of California, Berkeley, Berkeley, CA 
Area:
Theoretical Chemistry
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Ivanov AV, Ghosh TK, Jónsson EÖ, Jónsson H. Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied. The Journal of Physical Chemistry Letters. 4240-4246. PMID 33900768 DOI: 10.1021/acs.jpclett.1c00364   
2021 Pandharkar R, Hermes MR, Cramer CJ, Truhlar DG, Gagliardi L. Localized Active Space Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 33900078 DOI: 10.1021/acs.jctc.1c00067   
2021 Jakobsen P, Jensen F. Representing Exact Electron Densities by a Single Slater Determinant in Finite Basis Sets. Journal of Chemical Theory and Computation. 17: 269-276. PMID 33287541 DOI: 10.1021/acs.jctc.0c01029   
2021 Bylaska EJ, Song D, Bauman NP, Kowalski K, Claudino D, Humble TS. Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations. Frontiers in Chemistry. 9: 603019. PMID 33816434 DOI: 10.3389/fchem.2021.603019   
2021 Kundu S, Bhattacharjee S, Lee SC, Jain M. Population analysis with Wannier orbitals. The Journal of Chemical Physics. 154: 104111. PMID 33722030 DOI: 10.1063/5.0032605   
2021 Speelman T, Cunha AV, Kathir RK, Havenith RWA. Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit. Journal of Computational Chemistry. 42: 326-333. PMID 33616968 DOI: 10.1002/jcc.26458   
2021 Mazzone G, De Simone BC, Marino T, Russo N. Theoretical investigation on bisarylselanylbenzo-2,1,3-selenadiazoles as potential photosensitizers in photodynamic therapy. The Journal of Chemical Physics. 154: 084113. PMID 33639755 DOI: 10.1063/5.0038326   
2021 Fink K, Höfener S. Combining wavefunction frozen-density embedding with one-dimensional periodicity. The Journal of Chemical Physics. 154: 104114. PMID 33722017 DOI: 10.1063/5.0041501   
2021 Zheng XJ, Bacha RUS, Su DM, Pan QJ. Relativistic DFT Probe for Reaction Energies and Electronic/Bonding Properties of Polypyrrolic Hetero-Bimetallic Actinide Complexes: Effects of Uranyl -Oxo Functionalization. Inorganic Chemistry. PMID 33826313 DOI: 10.1021/acs.inorgchem.1c00008   
2021 Brehm M, Thomas M. Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules (Basel, Switzerland). 26. PMID 33810337 DOI: 10.3390/molecules26071875   
2021 Pawłowski F, Ortiz JV. Ionization Energies and Dyson Orbitals of the Iso-electronic SO, O, and S Molecules from Electron Propagator Calculations. The Journal of Physical Chemistry. A. PMID 33886321 DOI: 10.1021/acs.jpca.1c01759   
2021 Boyn JN, Mazziotti DA. Accurate singlet-triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equation. The Journal of Chemical Physics. 154: 134103. PMID 33832273 DOI: 10.1063/5.0045007   
2021 Kocák J, Kraisler E, Schild A. Charge-Transfer Steps in Density Functional Theory from the Perspective of the Exact Electron Factorization. The Journal of Physical Chemistry Letters. 3204-3209. PMID 33761257 DOI: 10.1021/acs.jpclett.1c00467   
2021 Arrué L, Pino-Rios R. Boron-noble gas covalent bonds in borenium and boronium compounds. Physical Chemistry Chemical Physics : Pccp. 23: 6896-6902. PMID 33729248 DOI: 10.1039/d0cp05177b   
2021 Zhang X, Chen J, Xu X, Liu S, Zhang DH. A neural network potential energy surface for the F + HO ↔ HF + OH reaction and quantum dynamics study of the isotopic effect. Physical Chemistry Chemical Physics : Pccp. 23: 8809-8816. PMID 33876040 DOI: 10.1039/d1cp00641j   
2021 Hirao K, Bae HS, Song JW, Chan B. Koopmans'-Type Theorem in Kohn-Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals. The Journal of Physical Chemistry. A. PMID 33874719 DOI: 10.1021/acs.jpca.1c01593   
2021 Kurfman LA, Odbadrakh TT, Shields GC. Calculating Reliable Gibbs Free Energies for Formation of Gas-Phase Clusters that Are Critical for Atmospheric Chemistry: (HSO). The Journal of Physical Chemistry. A. 125: 3169-3176. PMID 33825467 DOI: 10.1021/acs.jpca.1c00872   
2021 Woźniak AP, Lesiuk M, Przybytek M, Efimov DK, Prauzner-Bechcicki JS, Mandrysz M, Ciappina M, Pisanty E, Zakrzewski J, Lewenstein M, Moszyński R. A systematic construction of Gaussian basis sets for the description of laser field ionization and high-harmonic generation. The Journal of Chemical Physics. 154: 094111. PMID 33685145 DOI: 10.1063/5.0040879   
2021 Bajaj A, Kulik HJ. Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error. The Journal of Physical Chemistry Letters. 12: 3633-3640. PMID 33826346 DOI: 10.1021/acs.jpclett.1c00796   
2021 Wu Y, Jiang Z, Tan H, Li Y, Duan W. Accuracy trade-off between one-electron and excitonic spectra of cuprous halides in first-principles calculations. The Journal of Chemical Physics. 154: 134704. PMID 33832243 DOI: 10.1063/5.0043999   
2021 Liu Q, Fan P, Hu Y, Wang F, Cheng L. Superatomic and adsorption properties of Ni atom doped Au clusters. Physical Chemistry Chemical Physics : Pccp. PMID 33913457 DOI: 10.1039/d1cp00589h   
2021 Liu Q, Fan P, Hu Y, Wang F, Cheng L. Superatomic and adsorption properties of Ni atom doped Au clusters. Physical Chemistry Chemical Physics : Pccp. PMID 33913457 DOI: 10.1039/d1cp00589h   
2021 Mihm TN, Yang B, Shepherd JJ. Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit. Journal of Chemical Theory and Computation. PMID 33830754 DOI: 10.1021/acs.jctc.0c01171   
2021 Yang Y, Yang Z, Yan Y, Shi H, Xie J. Theoretical prediction on photoelectric and supramolecular properties of benzoquinone-tetrathiafulvalene macrocyclic molecules. Journal of Molecular Modeling. 27: 157. PMID 33963470 DOI: 10.1007/s00894-021-04782-5   
2021 Inscoe B, Rathnayake H, Mo Y. Role of Charge Transfer in Halogen Bonding. The Journal of Physical Chemistry. A. PMID 33797922 DOI: 10.1021/acs.jpca.1c01412   
2021 Skomorowski W, Krylov AI. Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation. The Journal of Chemical Physics. 154: 084124. PMID 33639760 DOI: 10.1063/5.0036976   
2021 Wibowo M, Irons TJP, Teale AM. Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods. Journal of Chemical Theory and Computation. PMID 33724806 DOI: 10.1021/acs.jctc.0c01269   
2021 Chandra S, Suryaprasad B, Ramanathan N, Sundararajan K. Nitrogen as a pnicogen?: evidence for π-hole driven novel pnicogen bonding interactions in nitromethane-ammonia aggregates using matrix isolation infrared spectroscopy and computations. Physical Chemistry Chemical Physics : Pccp. PMID 33688865 DOI: 10.1039/d0cp06273a   
2021 Zhang D, Hermes MR, Gagliardi L, Truhlar DG. Multiconfiguration Density-Coherence Functional Theory. Journal of Chemical Theory and Computation. PMID 33818081 DOI: 10.1021/acs.jctc.0c01346   
2021 Radenković S, Shaik SS, Braïda B. Na…B Bond in NaBH3-: Solving the Conundrum. Angewandte Chemie (International Ed. in English). PMID 33794051 DOI: 10.1002/anie.202100616   
2021 Haakansson CT, Corkish TR, Watson PD, Robinson HT, Tsui T, McKinley AJ, Wild DA. Spectroscopic Investigation of Chalcogen Bonding: Halide - Carbon Disulfide Complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33704887 DOI: 10.1002/cphc.202100148   
2021 Hsu TY, Jeanmairet G. Assessing the correctness of pressure correction to solvation theories in the study of electron transfer reactions. The Journal of Chemical Physics. 154: 131102. PMID 33832266 DOI: 10.1063/5.0048343   
2021 Tiznado W, Pino-Rios R, Inostroza D. Neither too Classic nor too exotic: One-electron Na·B Bond in NaBH3- Cluster. Angewandte Chemie (International Ed. in English). PMID 33876517 DOI: 10.1002/anie.202101403   
2021 Jiang Y, Wu Y, Deng J, Wang Z. Antiaromaticity-aromaticity transition of cyclo[16]carbon upon metal encapsulation. Physical Chemistry Chemical Physics : Pccp. 23: 8817-8824. PMID 33876041 DOI: 10.1039/d0cp06256a   
2021 Hernández JG, Narayanan J, Hernández EG, Thangarasu P. Understanding of [RuL(ONO)] acting as nitric oxide precursor, a theoretical study of ruthenium complexes of 1,4,8,11-tetraazacyclo- tetradecane having different substituents: How spin multiplicity influences bond angle and bond lengths (Ru-O-NO) in releasing of NO. Journal of Inorganic Biochemistry. 218: 111406. PMID 33773324 DOI: 10.1016/j.jinorgbio.2021.111406   
2021 Clark JA, Santiso EE. SAFT-γ-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water. The Journal of Physical Chemistry. B. PMID 33826844 DOI: 10.1021/acs.jpcb.1c00851   
2021 Sikandar R, Farhat A, Khera RA, Jabeen S, Ayub AR, Langer P, Iqbal J. Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties. Journal of Molecular Graphics & Modelling. 106: 107918. PMID 33887524 DOI: 10.1016/j.jmgm.2021.107918   
2021 Gao K, Zhao R, Sheng L. A theoretical study on novel neutral noble gas compound FXeOsF. Physical Chemistry Chemical Physics : Pccp. 23: 9585-9593. PMID 33885059 DOI: 10.1039/d0cp06450e   
2021 López-de-Luzuriaga JM, Monge M, Olmos ME, Rodríguez-Castillo M, Sorroche A. Computational prediction of Au(I)-Pb(II) bonding in coordination complexes and study of the factors affecting the formation of Au(I)-E(II) (E = Ge, Sn, Pb) covalent bonds. Physical Chemistry Chemical Physics : Pccp. 23: 10174-10183. PMID 33951132 DOI: 10.1039/d1cp00325a   
2021 Jiang T, Chen Y, Bogdanov NA, Wang E, Alavi A, Chen J. A full configuration interaction quantum Monte Carlo study of ScO, TiO, and VO molecules. The Journal of Chemical Physics. 154: 164302. PMID 33940817 DOI: 10.1063/5.0046464   
2021 Gorantla SMNVT, Parameswaran P, Mondal KC. Stabilization of group 14 elements E = C, Si, Ge by hetero-bileptic ligands cAAC, MCO with push-pull mechanism. Journal of Computational Chemistry. PMID 33856693 DOI: 10.1002/jcc.26530   
2021 Kroes GJ. Computational approaches to dissociative chemisorption on metals: towards chemical accuracy. Physical Chemistry Chemical Physics : Pccp. 23: 8962-9048. PMID 33885053 DOI: 10.1039/d1cp00044f   
2021 Vermeeren P, Wolters LP, Paragi G, Fonseca Guerra C. Cooperative Self-Assembly in Linear ChainsBased on Halogen Bonds. Chempluschem. PMID 33905182 DOI: 10.1002/cplu.202100093   
2021 Ohlin CA. Computational exploration of heterometal substitution into the decaniobate framework, [NbO]. Physical Chemistry Chemical Physics : Pccp. 23: 10402-10408. PMID 33889893 DOI: 10.1039/d1cp01092a   
2021 Jansen M, Thakur GS, Reuter H, Ushakov AV, Gallo G, Nuss J, Dinnebier RE, Streltsov SV, Khomskii DI. Na9Bi5Os3O24: A  Diamagnetic Oxide Featuring a Pronouncedly Jahn-Teller Compressed Octahedral Coordination of Osmium(VI). Angewandte Chemie (International Ed. in English). PMID 33904630 DOI: 10.1002/anie.202103295   
2021 Madsen J, Pennycook TJ, Susi T. ab initio description of bonding for transmission electron microscopy. Ultramicroscopy. 113253. PMID 33773844 DOI: 10.1016/j.ultramic.2021.113253   
2021 Lykhin AO, Truhlar DG, Gagliardi L. Role of Triplet States in the Photodynamics of Aniline. Journal of the American Chemical Society. 143: 5878-5889. PMID 33843225 DOI: 10.1021/jacs.1c00989   
2021 Shang H, Yang J. Capturing the Electron-Phonon Renormalization in Molecules from First-Principles. The Journal of Physical Chemistry. A. PMID 33755483 DOI: 10.1021/acs.jpca.0c10897   
2021 Liu B, Yang J. Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGe with = 1-13 and λ = -1, 0, and +1. Acs Omega. 6: 9813-9827. PMID 33869961 DOI: 10.1021/acsomega.1c00501   
2021 Luo X, Shi W, Yang Y, Song Y, Li Y. Systematic theoretical investigation of two novel molecules BtyC-1 and BtyC-2 based on ESIPT mechanism. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 258: 119810. PMID 33930853 DOI: 10.1016/j.saa.2021.119810