List of works - 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

scientific article published on 19 July 2021

A Quasi-Atomic Analysis of Three-Center Two-Electron Zr-H-Si Interactions

scientific article published on 11 December 2018

A Task-Based Approach to Parallel Restricted Hartree–Fock Calculations

scientific article published on 04 April 2022

An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory

scientific article published on 24 September 2019

Analytic Gradients for the Spin-Flip ORMAS-CI Method: Optimizing Minima, Saddle Points, and Conical Intersections

scientific article published on 31 January 2019

Analytic non-adiabatic couplings for the spin-flip ORMAS method

scientific article published on 23 December 2019

Benchmarking of the R-7 Anisotropic Dispersion Energy Term on the S22 Dimer Test Set

scientific article published on 17 July 2018

Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set.

scientific article published on 30 March 2018

Can Orbitals Really Be Observed in Scanning Tunneling Microscopy Experiments?

scientific article

Compressing the Four-Index Two-Electron Repulsion Integral Matrix using the Resolution-of-the-Identity Approximation Combined with the Rank Factorization Approximation

scientific article published on 18 March 2019

Development of the FMO/RI-MP2 Fully Analytic Gradient Using a Hybrid-Distributed/Shared Memory Programming Model

scientific article published on 27 January 2020

Dispersion Interactions in QM/EFP.

scientific article

Dispersion Interactions in Water Clusters

scientific article published on 5 April 2017

Editorial: Modern Architectures and Their Impact on Electronic Structure Theory

scientific article published on 01 September 2020

Effect of Boron Clusters on the Ignition Reaction of HNO3 and Dicynanamide-Based Ionic Liquids.

scientific article published on 19 September 2017

Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell

scientific article published on 26 October 2021

Electronic states and transitions of PrO and PrO<sup>+</sup> probed by threshold ionization spectroscopy and spin–orbit multiconfiguration perturbation theory

scientific article published in 2022

Faster Self-Consistent Field (SCF) Calculations on GPU Clusters

scientific article published on 15 November 2021

High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm

scientific article published on 18 November 2020

Hybrid Distributed/Shared Memory Model for the RI-MP2 Method in the Fragment Molecular Orbital Framework

scientific article published on 25 September 2019

Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses.

scientific article

Ionic liquids from a fragmented perspective

scientific article published on 30 July 2019

Many-Body Dispersion

scientific article published on 09 November 2020

Many-Body Dispersion in Molecular Clusters

scientific article published on 24 September 2019

Multipole Moments in the Effective Fragment Potential Method

scientific article published on 17 February 2017

Novel Computer Architectures and Quantum Chemistry

scientific article published on 07 May 2020

Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments

scientific article published on 05 July 2019

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data

scientific article

Proton Transfer in 1,2,4-Triazolium Dinitramide: Effect of Aqueous Microsolvation

scientific article published on 10 September 2018

Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon

scientific article published on 14 June 2019

Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides

scientific article published on 14 June 2019

Quasi-Atomic Bonding Analysis of Xe-Containing Compounds

scientific article published on 26 March 2018

Recent developments in the general atomic and molecular electronic structure system

scientific article published on 01 April 2020

Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-Xe.

scientific article published on 13 April 2017

Solvation of the Glycyl Radical

scientific article published on 30 August 2018

Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods

scientific article published on 12 March 2019

List of works by 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

A Quasi-Atomic Analysis of Three-Center Two-Electron Zr-H-Si Interactions

A Task-Based Approach to Parallel Restricted Hartree–Fock Calculations

An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory

Analytic Gradients for the Spin-Flip ORMAS-CI Method: Optimizing Minima, Saddle Points, and Conical Intersections

Analytic non-adiabatic couplings for the spin-flip ORMAS method

Benchmarking of the R-7 Anisotropic Dispersion Energy Term on the S22 Dimer Test Set

Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set.

Can Orbitals Really Be Observed in Scanning Tunneling Microscopy Experiments?

Compressing the Four-Index Two-Electron Repulsion Integral Matrix using the Resolution-of-the-Identity Approximation Combined with the Rank Factorization Approximation

Development of the FMO/RI-MP2 Fully Analytic Gradient Using a Hybrid-Distributed/Shared Memory Programming Model

Dispersion Interactions in QM/EFP.

Dispersion Interactions in Water Clusters

Editorial: Modern Architectures and Their Impact on Electronic Structure Theory

Effect of Boron Clusters on the Ignition Reaction of HNO3 and Dicynanamide-Based Ionic Liquids.

Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell

Electronic states and transitions of PrO and PrO<sup>+</sup> probed by threshold ionization spectroscopy and spin–orbit multiconfiguration perturbation theory

Faster Self-Consistent Field (SCF) Calculations on GPU Clusters

High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm

Hybrid Distributed/Shared Memory Model for the RI-MP2 Method in the Fragment Molecular Orbital Framework

Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses.

Ionic liquids from a fragmented perspective

Many-Body Dispersion

Many-Body Dispersion in Molecular Clusters

Multipole Moments in the Effective Fragment Potential Method

Novel Computer Architectures and Quantum Chemistry

Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data

Proton Transfer in 1,2,4-Triazolium Dinitramide: Effect of Aqueous Microsolvation

Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon

Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides

Quasi-Atomic Bonding Analysis of Xe-Containing Compounds

Recent developments in the general atomic and molecular electronic structure system

Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-Xe.

Solvation of the Glycyl Radical

Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods