Mark S. Gordon

Iowa State University — United States

Physics and Astronomy · Physical Sciences

90h-index68.3kcitations734works2.02yr avg
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Research Topics

Advanced Chemical Physics Studies(337), Spectroscopy and Quantum Chemical Studies(148), Synthesis and characterization of novel inorganic/organometallic compounds(74), Molecular Junctions and Nanostructures(67), Inorganic Fluorides and Related Compounds(52)

Publications733 total

Atoms and Bonds as Synergisms of Interacting Electrons and Nuclei. The Origin of Chemical Bonds in Polyatomic Molecules
Journal of the American Chemical Society·2025· 2 cited
Quantum Simulation Programming via Typing
arXiv (Cornell University)·2025Open Access
Computation of Protein–Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima Algorithm
Journal of Chemical Theory and Computation·2025
Preferred Orientation of a Physisorbed Molecular Catalyst and Implications for Selectivity
ACS Physical Chemistry Au·2025· 1 citedOpen Access
Systematic Investigation of Electronic States and Bond Properties of LnO, LnO<sup>+</sup>, LnS, and LnS<sup>+</sup> (Ln = La–Lu) by Spin–Orbit Multiconfiguration Perturbation Theory
Journal of Chemical Theory and Computation·2024· 2 cited
The Degradation of the 2-Hydroxyethylhydrazinium Nitrate Ionic Liquid System
The Journal of Physical Chemistry A·2024· 2 cited
A Merger of the Spin-Flip ORMAS Approach and the MC-PDFT Method
Journal of Chemical Theory and Computation·2024· 1 cited
Resonant Electro-Mechanical Coupling : A Possible Renewable Energy Source
Africa journal of technical and vocational education and training.·2024Open Access
RWD136 Regulatory Vs HTA Divergences- Can the Real-World Evidence (RWE) be the Connecting Bridge?
Value in Health·2024Open Access
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems
Journal of Chemical Theory and Computation·2024· 12 citedOpen Access
R<sup>–8</sup> Dispersion Interaction: Derivation and Application to the Effective Fragment Potential Method
The Journal of Physical Chemistry A·2023· 4 citedOpen Access
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives
Journal of Chemical Theory and Computation·2023· 15 cited
The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures
Journal of Chemical Theory and Computation·2023· 63 citedOpen Access
Computational and Mechanistic Studies of Pd-Catalyzed Alkene Carboacylation via Ester C–O Bond Activation
ACS Catalysis·2023· 1 cited
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations
Journal of Chemical Theory and Computation·2023· 10 citedOpen Access
The Risk of Depression in a Large Huntington Disease Population Compared With Controls: Analysis of the Enroll-HD Registry Data (P1-11.012)
Neurology·2023
The nature of the chemical bond
The Journal of Chemical Physics·2023· 11 citedOpen Access
Porting Fragmentation Methods to Graphical Processing Units Using an OpenMP Application Programming Interface: Offloading the Fock Build for Low Angular Momentum Functions
Journal of Chemical Theory and Computation·2023· 19 citedOpen Access
Deep Convolutional Neural Network for Plume Rise Measurements in Industrial Environments
arXiv (Cornell University)·2023Open Access
Quantum Chemical Modeling of Propellant Degradation
The Journal of Physical Chemistry A·2023
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Frequent Co-authors

Michael W. Schmidt(12), Jan H. Jensen(9), Shiro Koseki(5), Donald G. Truhlar(5), Kim K. Baldridge(4), Dmitri G. Fedorov(4), Lyudmila V. Slipchenko(4), Jerry A. Boatz(3), John A. Pople(3), Mark A. Freitag(3), Walter J. Stevens(3), Rozeanne Steckler(3), Horia Metiu(3), Nikita Matsunaga(2), Michel Dupuis(2), William J. Pietro(2), Warren J. Hehre(2), J. Stephen Binkley(2), Spencer R. Pruitt(2), Simon P. Webb(2)