Nicholas J. Mayhall - Related publications

Virginia Polytechnic and State University, United States 
Theoretical chemistry
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50 most relevant papers in past 60 days:
Year Citation  Score
2020 Mosquera MA, Jones LO, Borca CH, Ratner MA, Schatz GC. Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations. The Journal of Physical Chemistry. A. PMID 32543853 DOI: 10.1021/acs.jpca.0c03596   
2020 Manna S, Chaudhuri RK, Chattopadhyay S. Taming the excited states of butadiene, hexatriene, and octatetraene using state specific multireference perturbation theory with density functional theory orbitals. The Journal of Chemical Physics. 152: 244105. PMID 32610953 DOI: 10.1063/5.0007198   
2020 Houston P, Conte R, Qu C, Bowman JM. Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics. The Journal of Chemical Physics. 153: 024107. PMID 32668941 DOI: 10.1063/5.0011973   
2020 Burton MA, Cheng Q, Halfen DT, Lane JH, DeYonker NJ, Ziurys LM. The structure of ScC (X̃A): A combined Fourier transform microwave/millimeter-wave spectroscopic and computational study. The Journal of Chemical Physics. 153: 034304. PMID 32716169 DOI: 10.1063/5.0008746   
2020 Xu LT, Dunning TH. The nature of the chemical bond and the role of non-dynamical and dynamical correlation in Be. The Journal of Chemical Physics. 152: 214111. PMID 32505159 DOI: 10.1063/5.0010068   
2020 Sen A, Vyas N, Pandey B, Rajaraman G. Deciphering the mechanism of oxygen atom transfer by non-heme Mn-oxo species: an ab initio and DFT exploration. Dalton Transactions (Cambridge, England : 2003). PMID 32613212 DOI: 10.1039/d0dt01785j   
2020 Vu N, DePrince AE. Size-extensive seniority-zero energy functionals derived from configuration interaction with double excitations. The Journal of Chemical Physics. 152: 244103. PMID 32610951 DOI: 10.1063/5.0011637   
2020 Vacher M, Kunnus K, Delcey MG, Gaffney KJ, Lundberg M. Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics. Structural Dynamics (Melville, N.Y.). 7: 044102. PMID 32665965 DOI: 10.1063/4.0000022   
2020 St John PC, Guan Y, Kim Y, Etz BD, Kim S, Paton RS. Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules. Scientific Data. 7: 244. PMID 32694541 DOI: 10.1038/s41597-020-00588-x   
2020 Frenking G, Deng G, Pan S, Wang G, Zhao L, Zhou M. Beryllium Atom Mediated Dinitrogen Activation via Coupling with Carbon Monoxide. Angewandte Chemie (International Ed. in English). PMID 32583528 DOI: 10.1002/anie.202007241   
2020 Trad Khodja A, Boulechfar R, Meradji H, Akeb Y, Chemam R, Ghemid S, Omran SB, Khenata R, Wang X. Phase stability, mechanical, electronic, magnetic and optical properties of tetragonal and cubic MV (M: Pd, Pt) structures. Journal of Molecular Graphics & Modelling. 100: 107651. PMID 32650288 DOI: 10.1016/j.jmgm.2020.107651   
2020 Elsaidi HR, Wiebe LI, Kumar P. A Simple Computational Tool for Accurate, Quantitative Prediction of One-Electron Reduction Potentials of Hypoxia-Activated Tirapazamine Analogues. Journal of Pharmacy & Pharmaceutical Sciences : a Publication of the Canadian Society For Pharmaceutical Sciences, Societe Canadienne Des Sciences Pharmaceutiques. 23: 231-242. PMID 32574141 DOI: 10.18433/jpps30602   
2020 Álvarez L, Costa F, Lozano AI, Oller JC, Muñoz A, Blanco F, Limão-Vieira P, White RD, Brunger MJ, García G. Electron scattering cross sections from nitrobenzene in the energy range 0.4-1000 eV: the role of dipole interactions in measurements and calculations. Physical Chemistry Chemical Physics : Pccp. PMID 32530024 DOI: 10.1039/d0cp02039g   
2020 Zhang D, Truhlar DG. Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory. Journal of Chemical Theory and Computation. PMID 32525690 DOI: 10.1021/acs.jctc.0c00518   
2020 Yamamoto Y, Romero S, Baruah T, Zope RR. Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions. The Journal of Chemical Physics. 152: 174112. PMID 32384855 DOI: 10.1063/5.0004738   
2020 Bruneval F, Maliyov I, Lapointe C, Marinica MC. Extrapolating Unconverged GW Energies up to the Complete Basis Set Limit with Linear Regression. Journal of Chemical Theory and Computation. PMID 32491851 DOI: 10.1021/acs.jctc.0c00433   
2020 Semeria L, Jansen P, Camenisch GM, Mellini F, Schmutz H, Merkt F. Precision Measurements in Few-Electron Molecules: The Ionization Energy of Metastable ^{4}He_{2} and the First Rotational Interval of ^{4}He_{2}^{+}. Physical Review Letters. 124: 213001. PMID 32530687 DOI: 10.1103/PhysRevLett.124.213001   
2020 Dracinsky M, Vícha J, Bártová K, Hodgkinson P. Towards accurate predictions of proton NMR parameters in molecular solids. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 32691463 DOI: 10.1002/cphc.202000629   
2020 Yu Q, Pavošević F, Hammes-Schiffer S. Development of nuclear basis sets for multicomponent quantum chemistry methods. The Journal of Chemical Physics. 152: 244123. PMID 32610964 DOI: 10.1063/5.0009233   
2020 De Lile JR, Kang SG, Son YA, Lee SG. Do HOMO-LUMO Energy Levels and Band Gaps Provide Sufficient Understanding of Dye-Sensitizer Activity Trends for Water Purification? Acs Omega. 5: 15052-15062. PMID 32637777 DOI: 10.1021/acsomega.0c00870   
2020 Kronik L, Kümmel S. Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional. Physical Chemistry Chemical Physics : Pccp. PMID 32661542 DOI: 10.1039/d0cp02564j   
2020 Lupi J, Puzzarini C, Cavallotti C, Barone V. State-of-the-art quantum chemistry meets variable reaction coordinate transition state theory to solve the puzzling case of the HS + Cl system. Journal of Chemical Theory and Computation. PMID 32603107 DOI: 10.1021/acs.jctc.0c00354   
2020 Scott TR, Hermes MR, Sand AM, Oakley MS, Truhlar DG, Gagliardi L. Analytic gradients for state-averaged multiconfiguration pair-density functional theory. The Journal of Chemical Physics. 153: 014106. PMID 32640800 DOI: 10.1063/5.0007040   
2020 Khalid M, Ali A, Rehman MFU, Mustaqeem M, Ali S, Khan MU, Asim S, Ahmad N, Saleem M. Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach. Acs Omega. 5: 13236-13249. PMID 32548510 DOI: 10.1021/acsomega.0c01273   
2020 Liu Y, Huang SR, Tureček F. Guanine-adenine interactions in DNA tetranucleotide cation radicals revealed by UV/vis photodissociation action spectroscopy and theory. Physical Chemistry Chemical Physics : Pccp. PMID 32666959 DOI: 10.1039/d0cp02362k   
2020 Nakano H, Higashi M, Sato H. Uniform potential difference scheme to evaluate effective electronic couplings for superexchange electron transfer in donor-bridge-acceptor systems. The Journal of Chemical Physics. 152: 224103. PMID 32534534 DOI: 10.1063/5.0010943   
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   
2020 Moitra T, Ponzi A, Koch H, Coriani S, Decleva P. Accurate Description of Photoionization Dynamical Parameters. The Journal of Physical Chemistry Letters. 5330-5337. PMID 32501713 DOI: 10.1021/acs.jpclett.0c01337   
2020 He Y, Zhang H, Lv M. The strategy for improving the stability of nitroform derivatives-high-energetic oxidant based on hexanitroethane. Journal of Molecular Modeling. 26: 181. PMID 32572642 DOI: 10.1007/s00894-020-04451-z   
2020 Bubin S, Adamowicz L. Computer program ATOM-MOL-nonBO for performing calculations of ground and excited states of atoms and molecules without assuming the Born-Oppenheimer approximation using all-particle complex explicitly correlated Gaussian functions. The Journal of Chemical Physics. 152: 204102. PMID 32486658 DOI: 10.1063/1.5144268   
2020 Parker KA, Truhlar DG. Semiglobal diabatic potential energy matrix for the N-H photodissociation of methylamine. The Journal of Chemical Physics. 152: 244309. PMID 32610943 DOI: 10.1063/5.0008647   
2020 Fu Z, Yang L, Sun D, Qu Z, Zhao Y, Gao J, Wang Y. Coupled electron and proton transfer in the piperidine drug metabolism pathway by the active species of cytochromes P450. Dalton Transactions (Cambridge, England : 2003). PMID 32729882 DOI: 10.1039/c9dt03056e   
2020 Ye HZ, Tran HK, Van Voorhis T. Bootstrap Embedding For Large Molecular Systems. Journal of Chemical Theory and Computation. PMID 32589842 DOI: 10.1021/acs.jctc.0c00438   
2020 Li W, Chen J, Xu Y, Lu T, Gou Q, Feng G. Unveiling the structural and energetic properties of thiazole-water complex by microwave spectroscopy and theoretical calculations. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 242: 118720. PMID 32736219 DOI: 10.1016/j.saa.2020.118720   
2020 Hillman ZE, Tanski JM, Roberts A. Crystal and geometry-optimized structure of an anthracene-based Diels-Alder adduct. Acta Crystallographica. Section C, Structural Chemistry. 76: 639-646. PMID 32624510 DOI: 10.1107/S2053229620008128   
2020 Cerqueira HBA, Santos JC, Fantuzzi F, Ribeiro FA, Rocco MLM, Oliveira RR, Rocha AB. Structure, Stability and Spectroscopic Properties of Small Acetonitrile Cation Clusters. The Journal of Physical Chemistry. A. PMID 32702984 DOI: 10.1021/acs.jpca.0c03529   
2020 Sorensen JJ, Tieu E, Morse MD. Bond dissociation energies of the diatomic late transition metal sulfides: RuS, OsS, CoS, RhS, IrS, and PtS. The Journal of Chemical Physics. 152: 244305. PMID 32610999 DOI: 10.1063/5.0011754   
2020 Douglas-Gallardo OA, Shepherd I, Bennie SJ, Ranaghan KE, Mulholland AJ, Vöhringer-Martinez E. Electronic structure benchmark calculations of CO fixing elementary chemical steps in RuBisCO using the projector-based embedding approach. Journal of Computational Chemistry. PMID 32640497 DOI: 10.1002/jcc.26380   
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   
2020 Xue J, Yuan X, Li R, Liu X, Xu H, Yan B. Theoretical study on predissociation of BΣ of sulfur dimer. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 241: 118679. PMID 32652291 DOI: 10.1016/j.saa.2020.118679   
2020 Kurokawa YI, Nakashima H, Nakatsuji H. Solving the Schrödinger equation of the hydrogen molecule with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of Π symmetry. Physical Chemistry Chemical Physics : Pccp. 22: 13489-13497. PMID 32529196 DOI: 10.1039/d0cp01492c   
2020 Palasz JM, Porter TM, Kubiak CP. Electronic Structural Studies of the Ru(III,II,II) Mixed-Valent State of Oxo-Centered Triruthenium Clusters. Inorganic Chemistry. PMID 32674565 DOI: 10.1021/acs.inorgchem.0c00881   
2020 Pathak H, Sato T, Ishikawa KL. Time-dependent optimized coupled-cluster method for multielectron dynamics. III. A second-order many-body perturbation approximation. The Journal of Chemical Physics. 153: 034110. PMID 32716201 DOI: 10.1063/5.0008789   
2020 Malbon CL, Zhao B, Guo H, Yarkony DR. On the nonadiabatic collisional quenching of OH(A) by H: a four coupled quasi-diabatic state description. Physical Chemistry Chemical Physics : Pccp. PMID 32538422 DOI: 10.1039/d0cp01754j   
2020 Lu W, Metz RB, Troy TP, Kostko O, Ahmed M. Exciton energy transfer reveals spectral signatures of excited states in clusters. Physical Chemistry Chemical Physics : Pccp. PMID 32555897 DOI: 10.1039/d0cp02042g   
2020 Zhao B, Manthe U. Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of Chemical Physics. 152: 231102. PMID 32571073 DOI: 10.1063/5.0013852   
2020 Perkins MA, Barlow KR, Dreux KM, Tschumper GS. Anchoring the hydrogen sulfide dimer potential energy surface to juxtapose (HS) with (HO). The Journal of Chemical Physics. 152: 214306. PMID 32505140 DOI: 10.1063/5.0008929   
2020 Hou D, Yang JT, Zhai Y, Zhang XL, Liu JM, Li H. Analytic intermolecular potential energy surface and first-principles prediction of the rotational profiles for a symmetric top ion-atom complex: A case study of HO-Ar. The Journal of Chemical Physics. 152: 214302. PMID 32505168 DOI: 10.1063/5.0007691   
2020 Mao Y, Levine DS, Loipersberger M, Horn PR, Head-Gordon M. Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals. Physical Chemistry Chemical Physics : Pccp. PMID 32510096 DOI: 10.1039/d0cp01933j   
2020 Ushakov VG, Meshkov VV, Ermilov AY, Stolyarov AV, Gordon IE, Medvedev ES. Long-range potentials and dipole moments of the CO electronic states converging to the ground dissociation limit. Physical Chemistry Chemical Physics : Pccp. 22: 12058-12067. PMID 32441297 DOI: 10.1039/d0cp01696a