Mark S. Gordon

United States Department of Education — United States

Physics and Astronomy · Physical Sciences

41h-index6.7kcitations195works2.52yr avg
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Research Topics

Advanced Chemical Physics Studies(79), Spectroscopy and Quantum Chemical Studies(28), Catalysis and Oxidation Reactions(20), Crystallography and molecular interactions(17), Catalytic Processes in Materials Science(16)

Publications195 total

Multiscale Modeling of Transport-Mediated Catalytic Reactions in Linear Nanopores: PNB Conversion in MSN
Journal of Chemical Theory and Computation·2026
Theoretical study of Si/C alternately substituted annulenes with a belt structure
Physical Chemistry Chemical Physics·2025
Author response for "Theoretical Study of Si/C Alternately Substituted Annulenes with a Belt Structure"
2025
Water catalytic effect on the carbinolamine reaction with amine-catalyzed mesoporous silica nanoparticles
The Journal of Chemical Physics·2025· 1 cited
Diffusion-mediated passing of molecular species in linear nanopores constrained by orientational alignment
The Journal of Chemical Physics·2025· 1 cited
Performance Portability of Electron Repulsion Integrals and Their Related Methods across Peta to Exascale Architectures
2024· 1 cited
LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism
The Journal of Chemical Physics·2024· 8 citedOpen Access
Runtime performance of a GAMESS quantum chemistry application offloaded to GPUs
Concurrency and Computation Practice and Experience·2024· 1 citedOpen Access
Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity
The Journal of Chemical Physics·2024· 7 citedOpen Access
Analysis of bonding motifs in unusual molecules II: infinitene
Physical Chemistry Chemical Physics·2024· 3 citedOpen Access
Analysis of bonding motifs in unusual molecules I: planar hexacoordinated carbon atoms
Physical Chemistry Chemical Physics·2024· 6 citedOpen Access
Spin–orbit coupling of electrons on separate lanthanide atoms of Pr2O2 and its singly charged cation
The Journal of Chemical Physics·2023· 7 citedOpen Access
Toward an extreme-scale electronic structure system
The Journal of Chemical Physics·2023· 31 cited
The Effective Fragment Potential: An Ab Initio Force Field
Elsevier eBooks·2023
High-performance strategies for the recent MRSF-TDDFT in GAMESS
The Journal of Chemical Physics·2023· 3 citedOpen Access
Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method
The Journal of Chemical Physics·2023· 9 citedOpen Access
SPIN-DENSITY FUNCTIONAL THEORY THROUGH SPIN-FREE WAVE FUNCTIONS
Lecture notes series, Institute For Mathematical Sciences·2023· 1 cited
Intermolecular interactions in clusters of ethylammonium nitrate and 1-amino-1,2,3-triazole
Physical Chemistry Chemical Physics·2023· 3 cited
Analysis of the bonding in tetrahedrane and phosphorus-substituted tetrahedranes
Physical Chemistry Chemical Physics·2023· 6 citedOpen Access
Electronic states and transitions of PrO and PrO+ probed by threshold ionization spectroscopy and spin–orbit multiconfiguration perturbation theory
The Journal of Chemical Physics·2022· 8 citedOpen Access
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Frequent Co-authors

Lyudmila V. Slipchenko(6), Klaus Ruedenberg(5), Federico Zahariev(5), Michael W. Schmidt(5), Larry W. Burggraf(4), Larry P. Davis(4), Theresa L. Windus(4), Sarom S. Leang(3), Jerry A. Boatz(3), Tetsuya Taketsugu(3), Jan H. Jensen(3), Quentin A. Smith(3), Nuwan De Silva(2), Dmitri G. Fedorov(2), Michael Schmidt(2), Paul N. Day(2), Noriyuki Minezawa(2), Cheol Ho Choi(2), Sarom Sok(2), Andrey Asadchev(2)