General atomic and molecular electronic structure system. - Michael W. Schmidt; Kim K. Baldridge; Jerry A. Boatz; Steven T. Elbert; Mark S. Gordon; Jan H. Jensen; Shiro Koseki; Nikita Matsunaga; Kiet A. Nguyen; Shujun Su; Theresa L. Windus; Michel Dupuis; et al. (J. Comput. Chem., 1993)

Ab initio study of cyclic siloxanes (H2SiO)n: n = 3, 4, 5. - Takako Kudo; Fujiko Hashimoto; Mark S. Gordon (J. Comput. Chem., 1996)

New Materials Design. - Jerry A. Boatz; Mark S. Gordon; Gregory A. Voth; Sharon Hammes-Schiffer; Ruth Pachter (International Conference on Computational Science (1), 2001)

New parallel optimal-parameter fast multipole method (OPFMM). - Cheol Ho Choi; Klaus Ruedenberg; Mark S. Gordon (J. Comput. Chem., 2001)

Performance and Implementation of Distributed Data CPHF and SCF Algorithms. - Yuri Alexeev; Michael W. Schmidt; Theresa L. Windus; Mark S. Gordon; Ricky A. Kendall (CLUSTER, 2002)

A Distributed Data Implementation of Parallel Full CI Program. - Zhengting Gan; Yuri Alexeev; Ricky A. Kendall; Mark S. Gordon (CLUSTER, 2002)

Recent Advances in QM and QM/MM Methods. - Mark S. Gordon; Michael W. Schmidt (International Conference on Computational Science, 2003)

Enabling the Efficient Use of SMP Clusters: The GAMESS/DDI Model. - Ryan M. Olson; Michael W. Schmidt; Mark S. Gordon; Alistair P. Rendell (SC, 2003)

Direct dynamics simulations. - William L. Hase; Kihyung Song; Mark S. Gordon (Comput. Sci. Eng., 2003)

A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO). - Dmitri G. Fedorov; Ryan M. Olson; Kazuo Kitaura; Mark S. Gordon; Shiro Koseki (J. Comput. Chem., 2004)

Fast fragments: The development of a parallel effective fragment potential method. - Heather Netzloff; Mark S. Gordon (J. Comput. Chem., 2004)

Dynamic Algorithm Selection in Parallel GAMESS Calculations. - Nurzhan Ustemirov; Masha Sosonkina; Mark S. Gordon; Michael W. Schmidt (ICPP Workshops, 2006)

Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives. - Timothy J. Dudley; Ryan M. Olson; Michael W. Schmidt; Mark S. Gordon (J. Comput. Chem., 2006)

The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO). - Dmitri G. Fedorov; Kazuo Kitaura; Hui Li; Jan H. Jensen; Mark S. Gordon (J. Comput. Chem., 2006)

Integrating Performance Tools with Large-Scale Scientific Software. - Meng-Shiou Wu; Jonathan L. Bentz; Fang Peng; Masha Sosonkina; Mark S. Gordon; Ricky A. Kendall (IPDPS, 2007)

Coupled cluster algorithms for networks of shared memory parallel processors. - Jonathan L. Bentz; Ryan M. Olson; Mark S. Gordon; Michael W. Schmidt; Ricky A. Kendall (Comput. Phys. Commun., 2007)

A parallel distributed data CPHF algorithm for analytic Hessians. - Yuri Alexeev; Michael W. Schmidt; Theresa L. Windus; Mark S. Gordon (J. Comput. Chem., 2007)

Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer. - Lyudmila V. Slipchenko; Mark S. Gordon (J. Comput. Chem., 2007)

Constructing a performance database for large-scale quantum chemistry packages. - Meng-Shiou Wu; Hirotoshi Mori; Jonathan L. Bentz; Theresa L. Windus; Heather Netzloff; Masha Sosonkina; Mark S. Gordon (SpringSim, 2008)

A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership. - Joseph P. Kenny; Curtis L. Janssen; Mark S. Gordon; Masha Sosonkina; Theresa L. Windus (Sci. Program., 2008)

Adaptive Application Composition in Quantum Chemistry. - Li Li 020; Joseph P. Kenny; Meng-Shiou Wu; Kevin A. Huck; Alexander Gaenko; Mark S. Gordon; Curtis L. Janssen; Lois C. McInnes; Hirotoshi Mori; Heather Netzloff; Boyana Norris; Theresa L. Windus (QoSA, 2009)

Development of high performance scientific components for interoperability of computing packages. - Teena P. Gulabani; Masha Sosonkina; Mark S. Gordon; Curtis L. Janssen; Joseph P. Kenny; Heather Netzloff; Theresa L. Windus (SpringSim, 2009)

Enhancing adaptive middleware for quantum chemistry applications with a database framework. - Lakshminarasimhan Seshagiri; Meng-Shiou Wu; Masha Sosonkina; Zhao Zhang 010; Mark S. Gordon; Michael W. Schmidt (IPDPS Workshops, 2010)

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation. - Hui Li; Dmitri G. Fedorov; Takeshi Nagata; Kazuo Kitaura; Jan H. Jensen; Mark S. Gordon (J. Comput. Chem., 2010)

ADEL: an automatic detector of energy leaks for smartphone applications. - Lide Zhang; Mark S. Gordon; Robert P. Dick; Zhuoqing Morley Mao; Peter A. Dinda; Lei Yang 017 (CODES+ISSS, 2012)

COMET: Code Offload by Migrating Execution Transparently. - Mark S. Gordon; Davoud Anoushe Jamshidi; Scott A. Mahlke; Zhuoqing Morley Mao; Xu Chen 028 (OSDI, 2012)

Abstract: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Orbital Method in GAMESS. - Maricris L. Mayes; Graham D. Fletcher; Mark S. Gordon (SC Companion, 2012)

Poster: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Method in GAMESS. - Maricris L. Mayes; Graham D. Fletcher; Mark S. Gordon (SC Companion, 2012)

Mixed-precision evaluation of two-electron integrals by Rys quadrature. - Andrey Asadchev; Mark S. Gordon (Comput. Phys. Commun., 2012)

Shared-memory parallelization of a local correlation multi-reference CI program. - Johannes M. Dieterich; David B. Krisiloff; Alexander Gaenko; Florian Libisch; Theresa L. Windus; Mark S. Gordon; Emily A. Carter (Comput. Phys. Commun., 2014)

Accelerating Mobile Applications through Flip-Flop Replication. - Mark S. Gordon; David Ke Hong; Peter M. Chen; Jason Flinn; Scott A. Mahlke; Zhuoqing Morley Mao (MobiSys, 2015)

Performance and energy efficiency analysis of 64-bit ARM using GAMESS. - Ananta Tiwari; Kristopher Keipert; Adam Jundt; Joshua Peraza; Sarom S. Leang; Michael Laurenzano; Mark S. Gordon; Laura Carrington (Co-HPC@SC, 2015)

Ab initio calculation of anion proton affinity and ionization potential for energetic ionic liquids. - Caleb Carlin; Mark S. Gordon (J. Comput. Chem., 2015)

Tango: Accelerating Mobile Applications through Flip-Flop Replication. - Mark S. Gordon; David Ke Hong; Peter M. Chen; Jason Flinn; Scott A. Mahlke; Zhuoqing Morley Mao (GetMobile Mob. Comput. Commun., 2015)

Nontotally symmetric trifurcation of an SN2 reaction pathway. - Yu Harabuchi; Yuriko Ono; Satoshi Maeda; Tetsuya Taketsugu; Kristopher Keipert; Mark S. Gordon (J. Comput. Chem., 2016)

A new approach for second-order perturbation theory. - David G. Tomlinson; Andrey Asadchev; Mark S. Gordon (J. Comput. Chem., 2016)

An efficient MPI/openMP parallelization of the Hartree-Fock method for the second generation of Intel® Xeon Phi™ processor. - Vladimir A. Mironov; Yuri Alexeev; Kristopher Keipert; Michael D'Mello; Alexander A. Moskovsky; Mark S. Gordon (SC, 2017)

An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor. - Vladimir A. Mironov; Yuri Alexeev; Kristopher Keipert; Michael D'Mello; Alexander A. Moskovsky; Mark S. Gordon (CoRR, 2017)

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data. - Federico Zahariev; Nuwan De Silva; Mark S. Gordon; Theresa L. Windus; Marilu Dick-Perez (J. Chem. Inf. Model., 2017)

Comparisons of core and uncore frequency scaling modes in quantum chemistry application GAMESS. - Vaibhav Sundriyal; Masha Sosonkina; Bryce M. Westheimer; Mark S. Gordon (SpringSim (HPC), 2018)

Effect of frequency scaling granularity on energy-saving strategies. - Vaibhav Sundriyal; Kristopher Keipert; Masha Sosonkina; Mark S. Gordon (Int. J. High Perform. Comput. Appl., 2019)

Application of a semi-empirical dispersion correction for modeling water clusters. - Nuwan De Silva; Matthew A. Adreance; Mark S. Gordon (J. Comput. Chem., 2019)

Scaling the hartree-fock matrix build on summit. - Giuseppe M. J. Barca; David L. Poole; Jorge L. Galvez Vallejo; Melisa Alkan; Colleen Bertoni; Alistair P. Rendell; Mark S. Gordon (SC, 2020)

Runtime power allocation approach for GAMESS hybrid CPU-GPU implementation. - Vaibhav Sundriyal; Masha Sosonkina; David Poole 004; Mark S. Gordon (Concurr. Comput. Pract. Exp., 2020)

Enabling large-scale correlated electronic structure calculations: scaling the RI-MP2 method on summit. - Giuseppe M. J. Barca; Jorge L. Galvez Vallejo; David L. Poole; Melisa Alkan; Ryan Stocks; Alistair P. Rendell; Mark S. Gordon (SC, 2021)

Scaling Correlated Fragment Molecular Orbital Calculations on Summit. - Giuseppe M. J. Barca; Calum Snowdon; Jorge L. Galvez Vallejo; Fazeleh S. Kazemian; Alistair P. Rendell; Mark S. Gordon (SC, 2022)

Performance Portability of Electron Repulsion Integrals and Their Related Methods across Peta to Exascale Architectures. - Tosaporn Sattasathuchana; Peng Xu; Dossay Oryspayev; Colleen Bertoni; Luke B. Roskop; Mark S. Gordon (SC Workshops, 2024)

Runtime performance of a GAMESS quantum chemistry application offloaded to GPUs. - Masha Sosonkina; Gabriel Mateescu; Peng Xu; Tosaporn Sattasathuchana; Buu Pham; Mark S. Gordon; Sarom S. Leang (Concurr. Comput. Pract. Exp., 2024)

SI Data for "Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics based Mining Minima Algorithm". - Megan Schlinsog; Tosaporn Sattasathuchana; Peng Xu; Emilie Guidez; Michael K. Gilson; Potter Michael; Mark S. Gordon; Simon Webb (Zenodo, 2025)