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Journal Articles

LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism

Melisa Alkan, Buu Q. Pham, Daniel Del Angel Cruz, Jeff R. Hammond, Taylor A. Barnes, Mark S. Gordon

J. Chem. Phys. 161, 082501 (2024)

https://doi.org/10.1063/5.0215352

Published: August 2024

View article titled, LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism

Journal Articles

Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity

Federico Zahariev, Tamalika Ash, Erandika Karunaratne, Erin Stender, Mark S. Gordon, Theresa L. Windus, Marilú Pérez García

J. Chem. Phys. 160, 042502 (2024)

https://doi.org/10.1063/5.0176000

Published: January 2024

View article titled, Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity

Includes: Supplementary data

Journal Articles

Spin–orbit coupling of electrons on separate lanthanide atoms of Pr₂O₂ and its singly charged cation

Taiji Nakamura, Beni B. Dangi, Lu Wu, Yuchen Zhang, George Schoendorff, Mark S. Gordon, Dong-Sheng Yang

J. Chem. Phys. 159, 244303 (2023)

https://doi.org/10.1063/5.0185579

Published: December 2023

View article titled, Spin–orbit coupling of electrons on separate lanthanide atoms of Pr2O2 and its singly charged cation

Includes: Supplementary data

Journal Articles

Toward an extreme-scale electronic structure system

Jorge L. Galvez Vallejo, Calum Snowdon, Ryan Stocks, Fazeleh Kazemian, Fiona Chuo Yan Yu, Christopher Seidl, Zoe Seeger, Melisa Alkan, David Poole, Bryce M. Westheimer, Mehaboob Basha, Marco De La Pierre, Alistair Rendell, Ekaterina I. Izgorodina, Mark S. Gordon, Giuseppe M. J. Barca

J. Chem. Phys. 159, 044112 (2023)

https://doi.org/10.1063/5.0156399

Published: July 2023

View article titled, Toward an extreme-scale electronic structure system

Journal Articles

High-performance strategies for the recent MRSF-TDDFT in GAMESS

Konstantin Komarov, Vladimir Mironov, Seunghoon Lee, Buu Q. Pham, Mark S. Gordon, Cheol Ho Choi

J. Chem. Phys. 158, 194105 (2023)

https://doi.org/10.1063/5.0148005

Published: May 2023

View article titled, High-performance strategies for the recent MRSF-TDDFT in GAMESS

Includes: Supplementary data

Journal Articles

Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method

Buu Q. Pham, Laura Carrington, Ananta Tiwari, Sarom S. Leang, Melisa Alkan, Colleen Bertoni, Dipayan Datta, Tosaporn Sattasathuchana, Peng Xu, Mark S. Gordon

J. Chem. Phys. 158, 164115 (2023)

https://doi.org/10.1063/5.0143424

Published: April 2023

View article titled, Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method

Journal Articles

The nature of the chemical bond

Thom H. Dunning, Jr., Mark S. Gordon, Sotiris S. Xantheas

J. Chem. Phys. 158, 130401 (2023)

https://doi.org/10.1063/5.0148500

Published: April 2023

View article titled, The nature of the chemical bond

Journal Articles

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

Yuchen Zhang, Taiji Nakamura, Lu Wu, Wenjin Cao, George Schoendorff, Mark S. Gordon, Dong-Sheng Yang

J. Chem. Phys. 157, 114304 (2022)

https://doi.org/10.1063/5.0113741

Published: September 2022

View article titled, Electronic states and transitions of PrO and PrO+ probed by threshold ionization spectroscopy and spin–orbit multiconfiguration perturbation theory

Includes: Supplementary data

Journal Articles

Intramolecular hydrogen bonding analysis

Taylor Harville, Mark S. Gordon

J. Chem. Phys. 156, 174302 (2022)

https://doi.org/10.1063/5.0090648

Published: May 2022

View article titled, Intramolecular hydrogen bonding analysis

Includes: Supplementary data

Journal Articles

Rotational and translational diffusion of liquid n-hexane: EFP-based molecular dynamics analysis

Yu Lim Kim, Mark S. Gordon, Andres Garcia, James W. Evans

J. Chem. Phys. 156, 114503 (2022)

https://doi.org/10.1063/5.0079212

Published: March 2022

View article titled, Rotational and translational diffusion of liquid n-hexane: EFP-based molecular dynamics analysis

Includes: Supplementary data

Journal Articles

Excited states of lutetium oxide and its singly charged cation

Lu Wu, George Schoendorff, Yuchen Zhang, Mourad Roudjane, Mark S. Gordon, Dong-Sheng Yang

J. Chem. Phys. 156, 084303 (2022)

https://doi.org/10.1063/5.0084483

Published: February 2022

View article titled, Excited states of lutetium oxide and its singly charged cation

Journal Articles

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca, Roberto Di Remigio, David L. Dotson, Sebastian Ehlert, Alexander G. Heide, Michael F. Herbst, Jan Hermann, Colton B. Hicks, Joshua T. Horton, Adrian G. Hurtado, Peter Kraus, Holger Kruse, Sebastian J. R. Lee, Jonathon P. Misiewicz, Levi N. Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B. Schriber, Andrew C. Simmonett, Johannes Steinmetzer, Jeffrey R. Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D. Chodera, Andreas Dreuw, Heather J. Kulik, Fang Liu, Todd J. Martínez, Devin A. Matthews, Henry F. Schaefer, III, Jiří Šponer, Justin M. Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A. King, John F. Stanton, Mark S. Gordon, Theresa L. Windus, C. David Sherrill, Lori A. Burns

J. Chem. Phys. 155, 204801 (2021)

https://doi.org/10.1063/5.0059356

Published: November 2021

View article titled, Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE<sc>ngine</sc>): Automation and interoperability among computational chemistry programs

Journal Articles

Scalable ab initio fragmentation methods based on a truncated expansion of the non-orthogonal molecular orbital model

Bryce M. Westheimer, Mark S. Gordon

J. Chem. Phys. 155, 154101 (2021)

https://doi.org/10.1063/5.0064864

Published: October 2021

View article titled, Scalable ab initio fragmentation methods based on a truncated expansion of the non-orthogonal molecular orbital model

Journal Articles

Model protein excited states: MRCI calculations with large active spaces vs CC2 method

Valérie Brenner, Thibaut Véry, Michael W. Schmidt, Mark S. Gordon, Sophie Hoyau, Nadia Ben Amor

J. Chem. Phys. 154, 214105 (2021)

https://doi.org/10.1063/5.0048146

Published: June 2021

View article titled, Model protein excited states: MRCI calculations with large active spaces vs CC2 method

Includes: Supplementary data

Journal Articles

Computation of host–guest binding free energies with a new quantum mechanics based mining minima algorithm

Peng Xu, Tosaporn Sattasathuchana, Emilie Guidez, Simon P. Webb, Kilinoelani Montgomery, Hussna Yasini, Iara F. M. Pedreira, Mark S. Gordon

J. Chem. Phys. 154, 104122 (2021)

https://doi.org/10.1063/5.0040759

Published: March 2021

View article titled, Computation of host–guest binding free energies with a new quantum mechanics based mining minima algorithm

Includes: Supplementary data

Journal Articles

Recent developments in the general atomic and molecular electronic structure system

J. Chem. Phys. 152, 154102 (2020)

https://doi.org/10.1063/5.0005188

Published: April 2020

View article titled, Recent developments in the general atomic and molecular electronic structure system

Journal Articles

Anharmonic vibrational computations with a quartic force field for curvilinear coordinates

Yu Harabuchi, Ryosuke Tani, Nuwan De Silva, Bosiljka Njegic, Mark S. Gordon, Tetsuya Taketsugu

J. Chem. Phys. 151, 064104 (2019)

https://doi.org/10.1063/1.5096167

Published: August 2019

View article titled, Anharmonic vibrational computations with a quartic force field for curvilinear coordinates

Journal Articles

Perspective: Ab initio force field methods derived from quantum mechanics

Peng Xu, Emilie B. Guidez, Colleen Bertoni, Mark S. Gordon

J. Chem. Phys. 148, 090901 (2018)

https://doi.org/10.1063/1.5009551

Published: March 2018

View article titled, Perspective: Ab initio force field methods derived from quantum mechanics

Journal Articles

Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

Hiroya Nakata (中田浩弥), Dmitri G. Fedorov, Federico Zahariev, Michael W. Schmidt (守美都舞空), Kazuo Kitaura (北浦和夫), Mark S. Gordon (強首領真空), Shinichiro Nakamura (中村振一郎)

J. Chem. Phys. 142, 124101 (2015)

https://doi.org/10.1063/1.4915068

Published: March 2015

View article titled, Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

Includes: Supplementary data

Journal Articles

Model space diabatization for quantum photochemistry

Shaohong L. Li, Donald G. Truhlar, Michael W. Schmidt, Mark S. Gordon

J. Chem. Phys. 142, 064106 (2015)

https://doi.org/10.1063/1.4907038

Published: February 2015

View article titled, Model space diabatization for quantum photochemistry

Includes: Supplementary data

NARROW

Topics

LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism

Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity

Spin–orbit coupling of electrons on separate lanthanide atoms of Pr₂O₂ and its singly charged cation

Toward an extreme-scale electronic structure system

High-performance strategies for the recent MRSF-TDDFT in GAMESS

Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method

The nature of the chemical bond

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

Intramolecular hydrogen bonding analysis

Rotational and translational diffusion of liquid n-hexane: EFP-based molecular dynamics analysis

Excited states of lutetium oxide and its singly charged cation

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

Scalable ab initio fragmentation methods based on a truncated expansion of the non-orthogonal molecular orbital model

Model protein excited states: MRCI calculations with large active spaces vs CC2 method

Computation of host–guest binding free energies with a new quantum mechanics based mining minima algorithm

Recent developments in the general atomic and molecular electronic structure system

Anharmonic vibrational computations with a quartic force field for curvilinear coordinates

Perspective: Ab initio force field methods derived from quantum mechanics

Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

Model space diabatization for quantum photochemistry

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