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Journal Articles

Revisiting the benzene excimer using [2,2] paracyclophane model system: Experiment and theory

Omer Haggag, Roi Baer, Sanford Ruhman, Anna I. Krylov

J. Chem. Phys. 160, 124111 (2024)

https://doi.org/10.1063/5.0196641

Published: March 2024

View article titled, Revisiting the benzene excimer using [2,2] paracyclophane model system: Experiment and theory

Includes: Supplementary data

Journal Articles

Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes

Abhilash Patra, Anna I. Krylov, Shaama Mallikarjun Sharada

J. Chem. Phys. 159, 064101 (2023)

https://doi.org/10.1063/5.0158061

Published: August 2023

View article titled, Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes

Includes: Supplementary data

Journal Articles

The Auger spectrum of benzene

Nayanthara K. Jayadev, Anthuan Ferino-Pérez, Florian Matz, Anna I. Krylov, Thomas-C. Jagau

J. Chem. Phys. 158, 064109 (2023)

https://doi.org/10.1063/5.0138674

Published: February 2023

View article titled, The Auger spectrum of benzene

Includes: Supplementary data

Journal Articles

Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework

Kaushik D. Nanda, Sahil Gulania, Anna I. Krylov

J. Chem. Phys. 158, 054102 (2023)

https://doi.org/10.1063/5.0135052

Published: February 2023

View article titled, Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework

Includes: Supplementary data

Journal Articles

Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations

Saikiran Kotaru, Pavel Pokhilko, Anna I. Krylov

J. Chem. Phys. 157, 224110 (2022)

https://doi.org/10.1063/5.0130868

Published: December 2022

View article titled, Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations

Includes: Supplementary data

Journal Articles

Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole

Madhubani Mukherjee, T. P. Ragesh Kumar, Miloš Ranković, Pamir Nag, Juraj Fedor, Anna I. Krylov

J. Chem. Phys. 157, 204305 (2022)

https://doi.org/10.1063/5.0123603

Published: November 2022

View article titled, Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole

Includes: Supplementary data

Journal 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

The orbital picture of the first dipole hyperpolarizability from many-body response theory

Kaushik D. Nanda, Anna I. Krylov

J. Chem. Phys. 154, 184109 (2021)

https://doi.org/10.1063/5.0049184

Published: May 2021

View article titled, The orbital picture of the first dipole hyperpolarizability from many-body response theory

Includes: Supplementary data

Journal Articles

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

Sahil Gulania, Eirik F. Kjønstad, John F. Stanton, Henrik Koch, Anna I. Krylov

J. Chem. Phys. 154, 114115 (2021)

https://doi.org/10.1063/5.0041822

Published: March 2021

View article titled, Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

Includes: Supplementary data

Journal Articles

An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

Shota Tsuru, Marta L. Vidal, Mátyás Pápai, Anna I. Krylov, Klaus B. Møller, Sonia Coriani

Struct. Dyn. 8, 024101 (2021)

https://doi.org/10.1063/4.0000070

Published: March 2021

View article titled, An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

Includes: Supplementary data

Journal Articles

Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation

Wojciech Skomorowski, Anna I. Krylov

J. Chem. Phys. 154, 084124 (2021)

https://doi.org/10.1063/5.0036976

Published: February 2021

View article titled, Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation

Journal Articles

Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks

Wojciech Skomorowski, Anna I. Krylov

J. Chem. Phys. 154, 084125 (2021)

https://doi.org/10.1063/5.0036977

Published: February 2021

View article titled, Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks

Includes: Supplementary data

Journal Articles

Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

Abel Carreras, Hanjie Jiang, Pavel Pokhilko, Anna I. Krylov, Paul M. Zimmerman, David Casanova

J. Chem. Phys. 153, 214107 (2020)

https://doi.org/10.1063/5.0029146

Published: December 2020

View article titled, Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

Includes: Supplementary data

Journal Articles

Cherry-picking resolvents: A general strategy for convergent coupled-cluster damped response calculations of core-level spectra

Kaushik D. Nanda, Anna I. Krylov

J. Chem. Phys. 153, 141104 (2020)

https://doi.org/10.1063/5.0020843

Published: October 2020

View article titled, Cherry-picking resolvents: A general strategy for convergent coupled-cluster damped response calculations of core-level spectra

Includes: Supplementary data

Journal Articles

From orbitals to observables and back

Anna I. Krylov

J. Chem. Phys. 153, 080901 (2020)

https://doi.org/10.1063/5.0018597

Published: August 2020

View article titled, From orbitals to observables and back

Journal Articles

A simple molecular orbital picture of RIXS distilled from many-body damped response theory

Kaushik D. Nanda, Anna I. Krylov

J. Chem. Phys. 152, 244118 (2020)

https://doi.org/10.1063/5.0010295

Published: June 2020

View article titled, A simple molecular orbital picture of RIXS distilled from many-body damped response theory

Includes: Supplementary data

Journal Articles

Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians

Pavel Pokhilko, Anna I. Krylov

J. Chem. Phys. 152, 094108 (2020)

https://doi.org/10.1063/1.5143318

Published: March 2020

View article titled, Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians

Includes: Supplementary data

Journal Articles

Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets

Pavel Pokhilko, Daniil Izmodenov, Anna I. Krylov

J. Chem. Phys. 152, 034105 (2020)

https://doi.org/10.1063/1.5138643

Published: January 2020

View article titled, Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets

Includes: Supplementary data

Journal Articles

Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations

Shota Tsuru, Marta L. Vidal, Mátyás Pápai, Anna I. Krylov, Klaus B. Møller, Sonia Coriani

J. Chem. Phys. 151, 124114 (2019)

https://doi.org/10.1063/1.5115154

Published: September 2019

View article titled, Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations

Journal Articles

General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

Pavel Pokhilko, Evgeny Epifanovsky, Anna I. Krylov

J. Chem. Phys. 151, 034106 (2019)

https://doi.org/10.1063/1.5108762

Published: July 2019

View article titled, General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

Includes: Supplementary data

NARROW

Topics

Revisiting the benzene excimer using [2,2] paracyclophane model system: Experiment and theory

Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes

The Auger spectrum of benzene

Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework

Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations

Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole

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

The orbital picture of the first dipole hyperpolarizability from many-body response theory

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation

Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks

Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

Cherry-picking resolvents: A general strategy for convergent coupled-cluster damped response calculations of core-level spectra

From orbitals to observables and back

A simple molecular orbital picture of RIXS distilled from many-body damped response theory

Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians

Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets

Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations

General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

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