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Journal Articles

Computational quantum chemistry of metal–organic frameworks

Indrani Choudhuri, Jingyun Ye, Donald G. Truhlar

Chem. Phys. Rev. 4, 031304 (2023)

https://doi.org/10.1063/5.0153656

Published: August 2023

View article titled, Computational quantum chemistry of metal–organic frameworks

Journal Articles

Erratum: “Potential energy surface of triplet N₂O₂” [J. Chem. Phys. 144, 024310 (2016)]

Zoltan Varga, Rubén Meana-Pañeda, Guoliang Song, Yuliya Paukku, Donald G. Truhlar

J. Chem. Phys. 157, 239901 (2022)

https://doi.org/10.1063/5.0135726

Published: December 2022

View article titled, Erratum: “Potential energy surface of triplet N2O2” [J. Chem. Phys. 144, 024310 (2016)]

Magazine Articles

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, Alec F. White, Marc P. Coons, Adrian L. Dempwolff, Zhengting Gan, Diptarka Hait, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Jörg Kussmann, Adrian W. Lange, Ka Un Lao, Daniel S. Levine, Jie Liu, Simon C. McKenzie, Adrian F. Morrison, Kaushik D. Nanda, Felix Plasser, Dirk R. Rehn, Marta L. Vidal, Zhi-Qiang You, Ying Zhu, Bushra Alam, Benjamin J. Albrecht, Abdulrahman Aldossary, Ethan Alguire, Josefine H. Andersen, Vishikh Athavale, Dennis Barton, Khadiza Begam, Andrew Behn, Nicole Bellonzi, Yves A. Bernard, Eric J. Berquist, Hugh G. A. Burton, Abel Carreras, Kevin Carter-Fenk, Romit Chakraborty, Alan D. Chien, Kristina D. Closser, Vale Cofer-Shabica, Saswata Dasgupta, Marc de Wergifosse, Jia Deng, Michael Diedenhofen, Hainam Do, Sebastian Ehlert, Po-Tung Fang, Shervin Fatehi, Qingguo Feng, Triet Friedhoff, James Gayvert, Qinghui Ge, Gergely Gidofalvi, Matthew Goldey, Joe Gomes, Cristina E. González-Espinoza, Sahil Gulania, Anastasia O. Gunina, Magnus W. D. Hanson-Heine, Phillip H. P. Harbach, Andreas Hauser, Michael F. Herbst, Mario Hernández Vera, Manuel Hodecker, Zachary C. Holden, Shannon Houck, Xunkun Huang, Kerwin Hui, Bang C. Huynh, Maxim Ivanov, Ádám Jász, Hyunjun Ji, Hanjie Jiang, Benjamin Kaduk, Sven Kähler, Kirill Khistyaev, Jaehoon Kim, Gergely Kis, Phil Klunzinger, Zsuzsanna Koczor-Benda, Joong Hoon Koh, Dimitri Kosenkov, Laura Koulias, Tim Kowalczyk, Caroline M. Krauter, Karl Kue, Alexander Kunitsa, Thomas Kus, István Ladjánszki, Arie Landau, Keith V. Lawler, Daniel Lefrancois, Susi Lehtola, Run R. Li, Yi-Pei Li, Jiashu Liang, Marcus Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, Matthias Loipersberger, Arne Luenser, Aaditya Manjanath, Prashant Manohar, Erum Mansoor, Sam F. Manzer, Shan-Ping Mao, Aleksandr V. Marenich, Thomas Markovich, Stephen Mason, Simon A. Maurer, Peter F. McLaughlin, Maximilian F. S. J. Menger, Jan-Michael Mewes, Stefanie A. Mewes, Pierpaolo Morgante, J. Wayne Mullinax, Katherine J. Oosterbaan, Garrette Paran, Alexander C. Paul, Suranjan K. Paul, Fabijan Pavošević, Zheng Pei, Stefan Prager, Emil I. Proynov, Ádám Rák, Eloy Ramos-Cordoba, Bhaskar Rana, Alan E. Rask, Adam Rettig, Ryan M. Richard, Fazle Rob, Elliot Rossomme, Tarek Scheele, Maximilian Scheurer, Matthias Schneider, Nickolai Sergueev, Shaama M. Sharada, Wojciech Skomorowski, David W. Small, Christopher J. Stein, Yu-Chuan Su, Eric J. Sundstrom, Zhen Tao, Jonathan Thirman, Gábor J. Tornai, Takashi Tsuchimochi, Norm M. Tubman, Srimukh Prasad Veccham, Oleg Vydrov, Jan Wenzel, Jon Witte, Atsushi Yamada, Kun Yao, Sina Yeganeh, Shane R. Yost, Alexander Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang, Dmitry Zuev, Alán Aspuru-Guzik, Alexis T. Bell, Nicholas A. Besley, Ksenia B. Bravaya, Bernard R. Brooks, David Casanova, Jeng-Da Chai, Sonia Coriani, Christopher J. Cramer, György Cserey, A. Eugene DePrince, III, Robert A. DiStasio, Jr., Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, William A. Goddard, III, Sharon Hammes-Schiffer, Teresa Head-Gordon, Warren J. Hehre, Chao-Ping Hsu, Thomas-C. Jagau, Yousung Jung, Andreas Klamt, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Nicholas J. Mayhall, C. William McCurdy, Jeffrey B. Neaton, Christian Ochsenfeld, John A. Parkhill, Roberto Peverati, Vitaly A. Rassolov, Yihan Shao, Lyudmila V. Slipchenko, Tim Stauch, Ryan P. Steele, Joseph E. Subotnik, Alex J. W. Thom, Alexandre Tkatchenko, Donald G. Truhlar, Troy Van Voorhis, Tomasz A. Wesolowski, K. Birgitta Whaley, H. Lee Woodcock, III, Paul M. Zimmerman, Shirin Faraji, Peter M. W. Gill, Martin Head-Gordon, John M. Herbert, Anna I. Krylov

J. Chem. Phys. 155, 084801 (2021)

https://doi.org/10.1063/5.0055522

Published: August 2021

View article titled, Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Journal Articles

Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

Linyao Zhang, Yinan Shu, Shaozeng Sun, Donald G. Truhlar

J. Chem. Phys. 154, 094310 (2021)

https://doi.org/10.1063/5.0037878

Published: March 2021

View article titled, Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

Includes: Supplementary data

Journal Articles

Potential energy surfaces for high-energy N + O₂ collisions

Zoltan Varga, Yang Liu, Jun Li, Yuliya Paukku, Hua Guo, Donald G. Truhlar

J. Chem. Phys. 154, 084304 (2021)

https://doi.org/10.1063/5.0039771

Published: February 2021

View article titled, Potential energy surfaces for high-energy N + O2 collisions

Includes: Supplementary data

Journal Articles

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Thais R. Scott, Meagan S. Oakley, Matthew R. Hermes, Andrew M. Sand, Roland Lindh, Donald G. Truhlar, Laura Gagliardi

J. Chem. Phys. 154, 074108 (2021)

https://doi.org/10.1063/5.0039258

Published: February 2021

View article titled, Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Includes: Supplementary data

Journal Articles

Analytic gradients for state-averaged multiconfiguration pair-density functional theory

Thais R. Scott, Matthew R. Hermes, Andrew M. Sand, Meagan S. Oakley, Donald G. Truhlar, Laura Gagliardi

J. Chem. Phys. 153, 014106 (2020)

https://doi.org/10.1063/5.0007040

Published: July 2020

View article titled, Analytic gradients for state-averaged multiconfiguration pair-density functional theory

Includes: Supplementary data

Journal Articles

Semiglobal diabatic potential energy matrix for the N–H photodissociation of methylamine

Kelsey A. Parker, Donald G. Truhlar

J. Chem. Phys. 152, 244309 (2020)

https://doi.org/10.1063/5.0008647

Published: June 2020

View article titled, Semiglobal diabatic potential energy matrix for the N–H photodissociation of methylamine

Includes: Supplementary data

Journal Articles

Extended separated-pair approximation for transition metal potential energy curves

Shuhang J. Li, Laura Gagliardi, Donald G. Truhlar

J. Chem. Phys. 152, 124118 (2020)

https://doi.org/10.1063/5.0003048

Published: March 2020

View article titled, Extended separated-pair approximation for transition metal potential energy curves

Includes: Supplementary data

Journal Articles

Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol

Linyao Zhang, Donald G. Truhlar, Shaozeng Sun

J. Chem. Phys. 151, 154306 (2019)

https://doi.org/10.1063/1.5124870

Published: October 2019

View article titled, Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol

Includes: Supplementary data

Journal Articles

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited ²Σ⁺ state of OH by molecular hydrogen

Yinan Shu, Joanna Kryven, Antonio Gustavo Sampaio de Oliveira-Filho, Linyao Zhang, Guo-Liang Song, Shaohong L. Li, Rubén Meana-Pañeda, Bina Fu, Joel M. Bowman, Donald G. Truhlar

J. Chem. Phys. 151, 104311 (2019)

https://doi.org/10.1063/1.5111547

Published: September 2019

View article titled, Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen

Includes: Supplementary data

Journal Articles

Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts

Xin-Ping Wu (吴新平), Laura Gagliardi, Donald G. Truhlar

J. Chem. Phys. 150, 041701 (2019)

https://doi.org/10.1063/1.5043538

Published: November 2018

View article titled, Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts

Includes: Supplementary data

Journal Articles

State-interaction pair-density functional theory

Andrew M. Sand, Chad E. Hoyer, Donald G. Truhlar, Laura Gagliardi

J. Chem. Phys. 149, 024106 (2018)

https://doi.org/10.1063/1.5036727

Published: July 2018

View article titled, State-interaction pair-density functional theory

Includes: Supplementary data

Journal Articles

Publisher’s Note: “Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO₄⁻” [J. Chem. Phys. 148, 124305 (2018)]

Prachi Sharma, Donald G. Truhlar, Laura Gagliardi

J. Chem. Phys. 148, 169901 (2018)

https://doi.org/10.1063/1.5036528

Published: April 2018

View article titled, Publisher’s Note: “Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4−” [J. Chem. Phys. 148, 124305 (2018)]

Journal Articles

Potential energy surface of triplet O₄

Yuliya Paukku, Zoltan Varga, Donald G. Truhlar

J. Chem. Phys. 148, 124314 (2018)

https://doi.org/10.1063/1.5017489

Published: March 2018

View article titled, Potential energy surface of triplet O4

Includes: Supplementary data

Journal Articles

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO₄⁻

Prachi Sharma, Donald G. Truhlar, Laura Gagliardi

J. Chem. Phys. 148, 124305 (2018)

https://doi.org/10.1063/1.5021185

Published: March 2018

View article titled, Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4−

Includes: Supplementary data

Journal Articles

MC-PDFT can calculate singlet–triplet splittings of organic diradicals

Samuel J. Stoneburner, Donald G. Truhlar, Laura Gagliardi

J. Chem. Phys. 148, 064108 (2018)

https://doi.org/10.1063/1.5017132

Published: February 2018

View article titled, MC-PDFT can calculate singlet–triplet splittings of organic diradicals

Includes: Supplementary data

Journal Articles

Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data

Samuel J. Stoneburner, Jun Shen, Adeayo O. Ajala, Piotr Piecuch, Donald G. Truhlar, Laura Gagliardi

J. Chem. Phys. 147, 164120 (2017)

https://doi.org/10.1063/1.4998256

Published: October 2017

View article titled, Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data

Includes: Supplementary data

Journal Articles

Potential energy surfaces for O + O₂ collisions

Zoltan Varga, Yuliya Paukku, Donald G. Truhlar

J. Chem. Phys. 147, 154312 (2017)

https://doi.org/10.1063/1.4997169

Published: October 2017

View article titled, Potential energy surfaces for O + O2 collisions

Includes: Supplementary data

NARROW

Topics

Computational quantum chemistry of metal–organic frameworks

Erratum: “Potential energy surface of triplet N₂O₂” [J. Chem. Phys. 144, 024310 (2016)]

More on the quantum measurement problem

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

Potential energy surfaces for high-energy N + O₂ collisions

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Analytic gradients for state-averaged multiconfiguration pair-density functional theory

Semiglobal diabatic potential energy matrix for the N–H photodissociation of methylamine

Extended separated-pair approximation for transition metal potential energy curves

Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited ²Σ⁺ state of OH by molecular hydrogen

Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts

State-interaction pair-density functional theory

Publisher’s Note: “Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO₄⁻” [J. Chem. Phys. 148, 124305 (2018)]

Potential energy surface of triplet O₄

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO₄⁻

MC-PDFT can calculate singlet–triplet splittings of organic diradicals

Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data

Potential energy surfaces for O + O₂ collisions

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