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The Journal of Chemical Physics|June 16, 2014
A fixed-node diffusion Monte Carlo study of the 1,2,3-tridehydrobenzene triradicalLucas Koziol, Miguel M MoralesJournal of Chemical Theory and Computation|November 18, 2015
Using force-matched potentials to improve the accuracy of density functional tight binding for reactive conditionsNir Goldman, Laurence E Fried, Lucas KoziolJournal of Chemical Theory and Computation|December 23, 2016
Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic ConditionsLucas Koziol, Laurence E Fried, Nir GoldmanThe Journal of Physical Chemistry. A|February 24, 2006
Beyond vinyl: electronic structure of unsaturated propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl hydrocarbon radicalsLucas Koziol, Sergey V Levchenko, Anna I KrylovThe Journal of Physical Chemistry. A|February 25, 2009
Effect of a heteroatom on bonding patterns and triradical stabilization energies of 2,4,6-tridehydropyridine versus 1,3,5-tridehydrobenzenePrashant U Manohar, Lucas Koziol, Anna I KrylovThe Journal of Physical Chemistry. A|November 16, 2013
Molecular recognition of aromatic rings by flavin: electrostatics and dispersion determine ring positioning above isoalloxazineLucas Koziol, Neeraj Kumar, Sergio E Wong, et al.The Journal of Physical Chemistry. A|December 7, 2007
Vibronic structure and ion core interactions in Rydberg states of diazomethane: an experimental and theoretical investigationIgor Fedorov, Lucas Koziol, Guosheng Li, et al.The Journal of Chemical Physics|June 15, 2020
Pair-distribution-function guided optimization of fingerprints for atom-centered neural network potentialsLei Li, Hao Li, Ieuan D Seymour, et al.The Journal of Physical Chemistry. A|April 4, 2009
Multiphoton ionization and dissociation of diazirine: a theoretical and experimental studyIgor Fedorov, Lucas Koziol, Andrew K Mollner, et al.The Journal of Chemical Physics|June 3, 2008
The theoretical prediction of infrared spectra of trans- and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfacesLucas Koziol, Yimin Wang, Bastiaan J Braams, et al.Pageof 2