Nicholas A. Besley, Ph.D - Related publications

1997-1999 Scripps Research Institute, La Jolla, La Jolla, CA, United States 
 1999- Chemistry University of Nottingham, Nottingham, England, United Kingdom 
Quantum 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 Tarroni R, Clouthier DJ. Ab initio spectroscopy of the aluminum methylene (AlCH) free radical. The Journal of Chemical Physics. 153: 014301. PMID 32640824 DOI: 10.1063/5.0010552   
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 Srikanth KE, Veeraiah A, Pooventhiran T, Thomas R, Solomon KA, Soma Raju CJ, Latha JNL. Detailed molecular structure (XRD), conformational search, spectroscopic characterization (IR, Raman, UV, fluorescence), quantum mechanical properties and bioactivity prediction of a pyrrole analogue. Heliyon. 6: e04106. PMID 32529077 DOI: 10.1016/j.heliyon.2020.e04106   
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 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 Pathak S, Ibele LM, Boll R, Callegari C, Demidovich A, Erk B, Feifel R, Forbes R, Di Fraia M, Giannessi L, Hansen CS, Holland DMP, Ingle RA, Mason R, Plekan O, et al. Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening. Nature Chemistry. PMID 32690894 DOI: 10.1038/s41557-020-0507-3   
2020 Avila G, Papp D, Czakó G, Mátyus E. Exact quantum dynamics background of dispersion interactions: case study for CH·Ar in full (12) dimensions. Physical Chemistry Chemical Physics : Pccp. 22: 2792-2802. PMID 31957778 DOI: 10.1039/c9cp04426d   
2020 Grotjahn R, Kaupp M. Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra. Journal of Chemical Theory and Computation. PMID 32698580 DOI: 10.1021/acs.jctc.0c00520   
2020 Kokoouline V, Lapierre D, Alijah A, Tyuterev V. Localized and delocalized bound states of the main isotopologue O and of O-enriched O isotopomers of the ozone molecule near the dissociation threshold. Physical Chemistry Chemical Physics : Pccp. PMID 32642747 DOI: 10.1039/d0cp02177f   
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 Del Galdo S, Fusè M, Barone V. CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach. Frontiers in Chemistry. 8: 584. PMID 32733856 DOI: 10.3389/fchem.2020.00584   
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 Singh N, Schwartzentruber T. Non-Boltzmann vibrational energy distributions and coupling to dissociation rate. The Journal of Chemical Physics. 152: 224301. PMID 32534520 DOI: 10.1063/1.5142732   
2020 Ocola EJ, Laane J. Spectroscopic and Theoretical Study of the Intramolecular π-Type Hydrogen Bonding and Conformations of 3-Cyclopentene-1-amine. The Journal of Physical Chemistry. A. 124: 5907-5916. PMID 32579361 DOI: 10.1021/acs.jpca.0c04558   
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 Liu G, Zhang C, Ciborowski SM, Asthana A, Cheng L, Bowen KH. Mapping the Electronic Structure of the Uranium (VI) Dinitride Molecule, UN. The Journal of Physical Chemistry. A. PMID 32700533 DOI: 10.1021/acs.jpca.0c03735   
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 Stoyanov SR, Komreddy V, Rillema DP, Moore CE, Nguyen H. Synthesis and Computational and Experimental Investigations of a -Nicotinic Acid-Bridged Dirhenium(I) Dimer Complex. Acs Omega. 5: 12944-12954. PMID 32548478 DOI: 10.1021/acsomega.0c00704   
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 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 Jin X, Glover WJ, He X. Fragment Quantum Mechanical Method for Excited States of Proteins: Development and Application to the Green Fluorescent Protein. Journal of Chemical Theory and Computation. PMID 32551640 DOI: 10.1021/acs.jctc.9b00980   
2020 Palmer JR, Wells KA, Yarnell JE, Favale JM, Castellano FN. Visible-Light-Driven Triplet Sensitization of Polycyclic Aromatic Hydrocarbons Using Thionated Perinones. The Journal of Physical Chemistry Letters. PMID 32517474 DOI: 10.1021/acs.jpclett.0c01634   
2020 Pavosevic F, Tao Z, Culpitt T, Zhao L, Li X, Hammes-Schiffer S. Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations. The Journal of Physical Chemistry Letters. PMID 32658486 DOI: 10.1021/acs.jpclett.0c01891   
2020 Garcia E, Verdasco JE, Lagana A. Collisional O + N State-Selected Cross Sections for Open Science Cloud Reuse. The Journal of Physical Chemistry. A. PMID 32666800 DOI: 10.1021/acs.jpca.0c04937   
2020 Atallah H, Taliaferro CM, Wells KA, Castellano FN. Photophysics and ultrafast processes in rhenium(i) diimine dicarbonyls. Dalton Transactions (Cambridge, England : 2003). PMID 32749412 DOI: 10.1039/d0dt01765e   
2020 Mališ M, Luber S. Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn-Sham ΔSCF for Condensed-Phase Systems. Journal of Chemical Theory and Computation. PMID 32602729 DOI: 10.1021/acs.jctc.0c00372   
2020 Marefat Khah A, Reinholdt P, Nuernberger P, Kongsted J, Hattig C. Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement After Photo-Excitation. Journal of Chemical Theory and Computation. PMID 32584570 DOI: 10.1021/acs.jctc.0c00489   
2020 Mondal S, Vaitheeswaran G, Gupta MK, Mittal R. Structural, elastic, vibrational and optical properties of energetic material Octanitrocubane studied from first-principles theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 32575079 DOI: 10.1088/1361-648X/ab9f4e   
2020 Kiessling AJ, Cina JA. Monitoring the evolution of intersite and interexciton coherence in electronic excitation transfer via wave-packet interferometry. The Journal of Chemical Physics. 152: 244311. PMID 32610990 DOI: 10.1063/5.0008766   
2020 Zuehlsdorff TJ, Hong H, Shi L, Isborn CM. Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions. The Journal of Chemical Physics. 153: 044127. PMID 32752702 DOI: 10.1063/5.0013739   
2020 Riera M, Talbot JJ, Steele RP, Paesani F. Infrared signatures of isomer selectivity and symmetry breaking in the Cs(HO) complex using many-body potential energy functions. The Journal of Chemical Physics. 153: 044306. PMID 32752679 DOI: 10.1063/5.0013101   
2020 Galparsoro O, Kaufmann S, Auerbach DJ, Kandratsenka A, Wodtke AM. First principles rates for surface chemistry employing exact transition state theory: application to recombinative desorption of hydrogen from Cu(111). Physical Chemistry Chemical Physics : Pccp. PMID 32734979 DOI: 10.1039/d0cp02858d   
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 Kim J, Kishi R, Kayahara E, Kim W, Yamago S, Nakano M, Kim D. Ultrafast Exciton Self-trapping and Delocalization in Cycloparaphenylenes: The Role of Excited-state Symmetry in Electron-vibrational Coupling. Angewandte Chemie (International Ed. in English). PMID 32558161 DOI: 10.1002/anie.202006066   
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 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 Cammi R, Rahm M, Hoffmann R, Ashcroft NW. Varying electronic configurations in compressed atoms: from the role of the spatial extension of atomic orbitals to the change of electronic configuration as an isobaric transformation. Journal of Chemical Theory and Computation. PMID 32551592 DOI: 10.1021/acs.jctc.0c00443   
2020 Yoshikawa T, Doi T, Nakai H. Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems. The Journal of Chemical Physics. 152: 244111. PMID 32610978 DOI: 10.1063/1.5144527   
2020 Scholes GD, DelPo CA, Kudisch B. Entropy Reorders Polariton States. The Journal of Physical Chemistry Letters. 6389-6395. PMID 32678609 DOI: 10.1021/acs.jpclett.0c02000   
2020 Wang J, Cao D, Tang C, Chen X, Sun H, Hou T. Fast and Accurate Prediction of Partial Charges Using Atom-Path-Descriptor-based Machine Learning. Bioinformatics (Oxford, England). PMID 32525553 DOI: 10.1093/bioinformatics/btaa566   
2020 Kawakami T, Koga M, Sotome H, Miyasaka H. Ultrafast capture of electrons ejected by photoionization leading to the formation of a charge-separated state at a high energy level. Physical Chemistry Chemical Physics : Pccp. PMID 32572410 DOI: 10.1039/d0cp02029j   
2020 Blodgett KN, Fischer JL, Zwier TS, Sibert EL. The missing NH stretch fundamental in S methyl anthranilate: IR-UV double resonance experiments and local mode theory. Physical Chemistry Chemical Physics : Pccp. 22: 14077-14087. PMID 32568351 DOI: 10.1039/d0cp01916j   
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 Zhang Y, Ma Y, Zhang K, Song Y, Lin L, Wang CK, Fan J. Solid-state effect on luminescent properties of thermally activated delayed fluorescence molecule with aggregation induced emission: A theoretical perspective. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 241: 118634. PMID 32610217 DOI: 10.1016/j.saa.2020.118634   
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 Hidalgo JR, Neske A, Iramain MA, Alvarez PE, Bongiorno PL, Brandán SA. Experimental isolation and spectroscopic characterization of squamocin acetogenin combining FT-IR, FT-Raman and UV-Vis spectra with DFT calculations. Journal of Molecular Structure. 1219: 128610. PMID 32536722 DOI: 10.1016/j.molstruc.2020.128610   
2020 Filatov M, Lee S, Nakata H, Choi CH. Structural or population dynamics: what is revealed by the time-resolved photoelectron spectroscopy of 1,3-cyclohexadiene? A study with an ensemble density functional theory method. Physical Chemistry Chemical Physics : Pccp. PMID 32716454 DOI: 10.1039/d0cp02963g   
2020 Anstöter CS, Curchod BFE, Verlet JRR. Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore. Nature Communications. 11: 2827. PMID 32499507 DOI: 10.1038/s41467-020-16667-x