Mark S Gordon

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 52

Top Topics

Benign Prostatic Hyperplasia

Lower Urinary Tract Symptoms

Molecular Dynamics

Energy Transfer

Top Venues

The journal of physical chemistry. A

Journal of chemical theory and computation

Chemical reviews

Angewandte Chemie (International ed. in English)

This page only lists publications with an associated author ORCID identifier.

Publications

Katherine N Ferreras, Mark S Gordon
A Merger of the Spin-Flip ORMAS Approach and the MC-PDFT Method. Journal of chemical theory and computation 20 (13) (2024)
Tosaporn Sattasathuchana, Peng Xu, Colleen Bertoni, Yu Lim Kim, Sarom S Leang, Buu Q Pham, Mark S Gordon
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems. Journal of chemical theory and computation 20 (6) (2024)
Tosaporn Sattasathuchana, Peng Xu, Colleen Bertoni, Yu Lim Kim, Sarom S Leang, Buu Q Pham, Mark S Gordon
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems. Journal of chemical theory and computation (2024)
Katherine N Ferreras, Mark S Gordon
A Merger of the Spin-Flip ORMAS Approach and the MC-PDFT Method. Journal of chemical theory and computation (2024)
Federico Zahariev, Peng Xu, Bryce M Westheimer, Simon P Webb, Jorge Galvez Vallejo, Ananta Tiwari, Vaibhav Sundriyal, Masha Sosonkina, Jun Shen, George Schoendorff, Megan Schlinsog, Tosaporn Sattasathuchana, Klaus Ruedenberg, Luke B Roskop, Alistair P Rendell, David Poole, Piotr Piecuch, Buu Q Pham, Vladimir Mironov, Joani Mato, Sam Leonard, Sarom S Leang, Joe Ivanic, Jackson Hayes, Taylor Harville, Karthik Gururangan, Emilie B Guidez, Igor S Gerasimov, Christian Friedl, Katherine N Ferreras, George Elliott, Dipayan Datta, Daniel Del Angel Cruz, Laura Carrington, Colleen Bertoni, Giuseppe M J Barca, Melisa Alkan, Mark S Gordon
The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures. Journal of chemical theory and computation (2023)
Dipayan Datta, Mark S Gordon
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)
Jorge L Galvez Vallejo, Garrett M Tow, Edward J Maginn, Buu Q Pham, Dipayan Datta, Mark S Gordon
Quantum Chemical Modeling of Propellant Degradation. The journal of physical chemistry. A 127 (8) (2023)
Thom H Dunning, Mark S Gordon, Sotiris S Xantheas
The nature of the chemical bond. The Journal of chemical physics 158 (13) (2023)
Peng Xu, Samuel L Leonard, William O'Brien, Mark S Gordon
R -8 Dispersion Interaction: Derivation and Application to the Effective Fragment Potential Method. The journal of physical chemistry. A (2023)
Buu Q Pham, Melisa Alkan, Mark S Gordon
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)
Peng Xu, Samuel L Leonard, William O'Brien, Mark S Gordon
R -8 Dispersion Interaction: Derivation and Application to the Effective Fragment Potential Method. The journal of physical chemistry. A 128 (1) (2023)
Melisa Alkan, Buu Q Pham, Jeff R Hammond, Mark S Gordon
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations. Journal of chemical theory and computation (2023)
Jorge L Galvez Vallejo, Garrett M Tow, Edward J Maginn, Buu Q Pham, Dipayan Datta, Mark S Gordon
Quantum Chemical Modeling of Propellant Degradation. The journal of physical chemistry. A (2023)
David Poole, Jorge L Galvez Vallejo, Mark S Gordon
A Task-Based Approach to Parallel Restricted Hartree-Fock Calculations. Journal of chemical theory and computation 18 (4) (2022)
Bryce M Westheimer, Mark S Gordon
General, Rigorous Approach for the Treatment of Interfragment Covalent Bonds. The journal of physical chemistry. A 126 (39) (2022)
Taylor Harville, Mark S Gordon
Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell. Journal of chemical theory and computation 17 (11) (2021)
Giuseppe M J Barca, Melisa Alkan, Jorge L Galvez-Vallejo, David L Poole, Alistair P Rendell, Mark S Gordon
Faster Self-Consistent Field (SCF) Calculations on GPU Clusters. Journal of chemical theory and computation (2021)
Dipayan Datta, Mark S Gordon
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model. Journal of chemical theory and computation 17 (8) (2021)
George Schoendorff, Klaus Ruedenberg, Mark S Gordon
Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States. The journal of physical chemistry. A 125 (22) (2021)
Buu Q Pham, Dipayan Datta, Mark S Gordon
PDG: A Composite Method Based on the Resolution of the Identity. The journal of physical chemistry. A 125 (42) (2021)
Mark S Gordon, Theresa L Windus
Editorial: Modern Architectures and Their Impact on Electronic Structure Theory. Chemical reviews 120 (17) (2021)
Yu Lim Kim, Yong Han, James W Evans, Mark S Gordon
Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane. The journal of physical chemistry. A 125 (16) (2021)
Giuseppe M J Barca, Jorge L Galvez-Vallejo, David L Poole, Alistair P Rendell, Mark S Gordon
High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm. Journal of chemical theory and computation 16 (12) (2020)
Joani Mato, David Poole, Mark S Gordon
Stability and Dissociation of Ethylenedione (OCCO). The journal of physical chemistry. A 124 (40) (2020)
Peng Xu, Melisa Alkan, Mark S Gordon
Many-Body Dispersion. Chemical reviews 120 (22) (2020)
Emilie B Guidez, Mark S Gordon, Klaus Ruedenberg
Why is Si2H2 Not Linear? An Intrinsic Quasi-Atomic Bonding Analysis. Journal of the American Chemical Society 142 (32) (2020)
Mark S Gordon, Giuseppe M J Barca, Sarom S Leang, David Poole, Alistair P Rendell, Jorge L Galvez Vallejo, Bryce Westheimer
Novel Computer Architectures and Quantum Chemistry. The journal of physical chemistry. A 124 (23) (2020)
David Poole, Jorge L Galvez Vallejo, Mark S Gordon
A New Kid on the Block: Application of Julia to Hartree-Fock Calculations. Journal of chemical theory and computation 16 (8) (2020)
Buu Q Pham, Mark S Gordon
Development of the FMO/RI-MP2 Fully Analytic Gradient Using a Hybrid-Distributed/Shared Memory Programming Model. Journal of chemical theory and computation 16 (2) (2020)
Melisa Alkan, Peng Xu, Mark S Gordon
Many-Body Dispersion in Molecular Clusters. The journal of physical chemistry. A 123 (39) (2019)
Joani Mato, Mark S Gordon
Analytic Gradients for the Spin-Flip ORMAS-CI Method: Optimizing Minima, Saddle Points, and Conical Intersections. The journal of physical chemistry. A 123 (6) (2019)
Buu Q Pham, Mark S Gordon
Hybrid Distributed/Shared Memory Model for the RI-MP2 Method in the Fragment Molecular Orbital Framework. Journal of chemical theory and computation 15 (10) (2019)
Shiro Koseki, Nikita Matsunaga, Toshio Asada, Michael W Schmidt, Mark S Gordon
Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods. The journal of physical chemistry. A 123 (12) (2019)
Tosaporn Sattasathuchana, Peng Xu, Mark S Gordon
An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory. The journal of physical chemistry. A 123 (39) (2019)
Buu Q Pham, Mark S Gordon
Compressing the Four-Index Two-Electron Repulsion Integral Matrix using the Resolution-of-the-Identity Approximation Combined with the Rank Factorization Approximation. Journal of chemical theory and computation 15 (4) (2019)
George Schoendorff, Michael W Schmidt, Klaus Ruedenberg, Mark S Gordon
Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides. The journal of physical chemistry. A 123 (25) (2019)
Donald G Truhlar, Philippe C Hiberty, Sason S Shaik, Mark S Gordon, David Danovich
Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments. Angewandte Chemie (International ed. in English) 58 (36) (2019)
George Schoendorff, Aaron C West, Michael W Schmidt, Klaus Ruedenberg, Mark S Gordon
Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon. The journal of physical chemistry. A 123 (25) (2019)
Buu Q Pham, Mark S Gordon
Can Orbitals Really Be Observed in Scanning Tunneling Microscopy Experiments? The journal of physical chemistry. A 121 (26) (2019)
Juan J Duchimaza Heredia, Aaron D Sadow, Mark S Gordon
A Quasi-Atomic Analysis of Three-Center Two-Electron Zr-H-Si Interactions. The journal of physical chemistry. A 122 (50) (2018)
Luke Schoeberle, Emilie B Guidez, Mark S Gordon
Benchmarking of the R-7 Anisotropic Dispersion Energy Term on the S22 Dimer Test Set. The journal of physical chemistry. A 122 (29) (2018)
Shinae Kim, Chelsea M Kaliszewski, Emilie B Guidez, Mark S Gordon
Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set. The journal of physical chemistry. A 122 (16) (2018)
Juan J Duchimaza Heredia, Klaus Ruedenberg, Mark S Gordon
Quasi-Atomic Bonding Analysis of Xe-Containing Compounds. The journal of physical chemistry. A 122 (13) (2018)
Justin A Conrad, Spencer R Pruitt, Mark S Gordon
Proton Transfer in 1,2,4-Triazolium Dinitramide: Effect of Aqueous Microsolvation. The journal of physical chemistry. A 122 (37) (2018)
Bun Chan, Jamie Rintelman, Geoffrey P F Wood, Leo Radom, Mark S Gordon
Solvation of the Glycyl Radical. The journal of physical chemistry. A 122 (36) (2018)
Emilie B Guidez, Mark S Gordon
Dispersion Interactions in Water Clusters. The journal of physical chemistry. A 121 (19) (2017)
Lyudmila V Slipchenko, Mark S Gordon, Klaus Ruedenberg
Dispersion Interactions in QM/EFP. The journal of physical chemistry. A 121 (49) (2017)
George Schoendorff, Aaron C West, Michael W Schmidt, Klaus Ruedenberg, Angela K Wilson, Mark S Gordon
Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-Xe. The journal of physical chemistry. A 121 (18) (2017)
Michael W Schmidt, Mark S Gordon
Effect of Boron Clusters on the Ignition Reaction of HNO3 and Dicynanamide-Based Ionic Liquids. The journal of physical chemistry. A 121 (41) (2017)
Colleen Bertoni, Lyudmila V Slipchenko, Alston J Misquitta, Mark S Gordon
Multipole Moments in the Effective Fragment Potential Method. The journal of physical chemistry. A 121 (9) (2017)
Federico Zahariev, Nuwan De Silva, Mark S Gordon, Theresa L Windus, Marilú Pérez García
ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data. Journal of chemical information and modeling 57 (3) (2017)
Aaron C West, Juan J Duchimaza-Heredia, Mark S Gordon, Klaus Ruedenberg
Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses. The journal of physical chemistry. A 121 (46) (2017)