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Chemistry

D-Index
112
Citations
89336
World Ranking
720
National Ranking
295

Overview

Mark S. Gordon is affiliated with Iowa State University in the United States. Their research spans multiple disciplines within chemistry and physics, focusing primarily on atomic and molecular physics, physical and theoretical chemistry, and organic, inorganic, and materials chemistry.

The scientist has contributed extensively to journals such as The Journal of Chemical Physics and Physical Chemistry Chemical Physics, with additional publications in Angewandte Chemie International Edition, Angewandte Chemie, and Concurrency and Computation Practice and Experience. Their frequent publication venues include:

  • The Journal of Chemical Physics
  • Physical Chemistry Chemical Physics
  • Angewandte Chemie International Edition
  • Concurrency and Computation Practice and Experience
  • Angewandte Chemie

Mark S. Gordon's research interests cover a broad range of topics including:

  • Advanced Chemical Physics Studies
  • Spectroscopy and Quantum Chemical Studies
  • Crystallography and molecular interactions
  • Catalysis and Oxidation Reactions
  • Advanced NMR Techniques and Applications
  • Machine Learning in Materials Science
  • Chemical Thermodynamics and Molecular Structure

Their work includes collaborations with several frequent coauthors, notably:

  • Buu Q. Pham
  • Tosaporn Sattasathuchana
  • Peng Xu
  • Federico Zahariev
  • Taylor Harville

Noteworthy recent publications by Mark S. Gordon include:

  • "Recent developments in the general atomic and molecular electronic structure system," 2020, The Journal of Chemical Physics
  • "Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs," 2021, The Journal of Chemical Physics
  • "Toward an extreme-scale electronic structure system," 2023, The Journal of Chemical Physics
  • "Intramolecular hydrogen bonding analysis," 2022, The Journal of Chemical Physics
  • "Bonding analysis of water clusters using quasi-atomic orbitals," 2021, Physical Chemistry Chemical Physics

Their publications show a focus on computational methods and theoretical frameworks aimed at understanding electronic structures, molecular interactions, and automation in chemistry software tools.

Best Publications

  • General atomic and molecular electronic structure system

    Michael W. Schmidt;Kim K. Baldridge;Jerry A. Boatz;Steven T. Elbert

  • Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements

    Michelle M. Francl;William J. Pietro;Warren J. Hehre;J. Stephen Binkley

  • Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

    Yihan Shao;Zhengting Gan;Evgeny Epifanovsky;Andrew T. B. Gilbert

  • The isomers of silacyclopropane

    Mark S. Gordon

  • Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements

    Mark S. Gordon;J. Stephen Binkley;John A. Pople;William J. Pietro

  • Chapter 41 – Advances in electronic structure theory: GAMESS a decade later

    Mark S. Gordon;Michael W. Schmidt

  • MacMolPlt: a graphical user interface for GAMESS.

    Brett M. Bode;Mark S. Gordon

  • Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments.

    J. A. Pople;Mark S. Gordon

  • Recent developments in the general atomic and molecular electronic structure system.

    Giuseppe M.J. Barca;Colleen Bertoni;Laura Carrington;Dipayan Datta

  • Fragmentation methods: a route to accurate calculations on large systems.

    Mark S. Gordon;Dmitri G. Fedorov;Spencer R. Pruitt;Lyudmila V. Slipchenko

  • The construction and interpretation of MCSCF wavefunctions.

    Michael W. Schmidt;Mark S. Gordon

  • The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry

    Mark S. Gordon;and Mark A. Freitag;Pradipta Bandyopadhyay;Jan H. Jensen and

  • An effective fragment method for modeling solvent effects in quantum mechanical calculations

    Paul N. Day;Jan H. Jensen;Mark S. Gordon;Simon P. Webb

  • On the Number of Water Molecules Necessary To Stabilize the Glycine Zwitterion

    Jan H. Jensen;Mark S. Gordon

  • Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation

    Dmitri G. Fedorov;Shiro Koseki;Michael W. Schmidt;Mark S. Gordon

  • Ab initio reaction paths and direct dynamics calculations

    Kim K. Baldridge;Mark S. Gordon;Rozeanne Steckler;Donald G. Truhlar

  • π Bond Strengths in the Second and Third Periods

    Michael W. Schmidt;Phi N. Truong;Mark S. Gordon

  • Energy Decomposition Analyses for Many-Body Interaction and Applications to Water Complexes

    Wei Chen;Mark S. Gordon

  • From Force Fields to Dynamics: Classical and Quantal Paths

    Donald G. Truhlar;Mark S. Gordon

  • MCSCF/6-31 G(d,p) Calculations of One-Electron Spin-Orbit Coupling Constants In Diatomic Molecules

    Shiro Koseki;Michael W. Schmidt;Mark S. Gordon

Frequent Co-Authors

Jan H. Jensen
Jan H. Jensen University of Copenhagen
Dmitri G. Fedorov
Dmitri G. Fedorov National Institute of Advanced Industrial Science and Technology
Lyudmila V. Slipchenko
Lyudmila V. Slipchenko Purdue University West Lafayette
Klaus Ruedenberg
Klaus Ruedenberg Iowa State University
Tetsuya Taketsugu
Tetsuya Taketsugu Hokkaido University
Donald G. Truhlar
Donald G. Truhlar University of Minnesota
Kim K. Baldridge
Kim K. Baldridge Tianjin University
James W. Evans
James W. Evans Iowa State University
Horia Metiu
Horia Metiu University of California, Santa Barbara
Thomas R. Cundari
Thomas R. Cundari University of North Texas

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