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33 results in Authors: Anna. I. Krylov

Physical Chemistry

Working Paper

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

Pavel Pokhilko, Robin Shannon, David Glowacki, Hai Wang, Anna I. Krylov

Version 1 posted 22 October 2018

454

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Physical Chemistry

Working Paper

On the Role of the Electron-Dipole Interaction in Photodetachment Angular Distributions

C. Annie Hart, Justin Lyle, Joseph Spellberg, Anna I. Krylov, Richard Mabbs

Version 1 posted 16 September 2021

245

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Physical Chemistry

Working Paper

Towards a Rational Design of Laser-Coolable Molecules: Insights from Equation-of-Motion Coupled-Cluster Calculations

Maxim Ivanov, Felix Bangerter, Anna I. Krylov

Version 1 posted 15 July 2019

581

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Theoretical and Computational Chemistry

Working Paper

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Bella Grigorenko, Igor Polyakov, Anna I. Krylov, Alexander Nemukhin

Version 1 posted 26 July 2019

484

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Theoretical and Computational Chemistry

Working Paper

Double Precision Is Not Needed for Many-Body Calculations: New Conventional Wisdom

Pavel Pokhilko, Evgeny Epifanovsky, Anna I. Krylov

Version 1 posted 09 April 2018

617

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Physical Chemistry

Working Paper

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

Marta L. Vidal, Michael Epshtein, Valeriu Scutelnic, Zheyue Yang, Tian Xue, Stephen Leone, Anna I. Krylov, Sonia Coriani

Version 2 posted 25 September 2020

679

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Theoretical and Computational Chemistry

Working Paper

A Simple Molecular Orbital Picture of RIXS Distilled from Many-Body Damped Response Theory

Kaushik Nanda, Anna I. Krylov

Version 1 posted 10 April 2020

315

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Theoretical and Computational Chemistry

Working Paper

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

Version 1 posted 15 September 2020

389

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Physical Chemistry

Working Paper

Dipole Effects in the Photoelectron Angular Distributions of the Sulfur Monoxide Anion

Beverly Ru, C. Annie Hart, Richard Mabbs, Samer Gozem, Anna I. Krylov, Andrei Sanov

Version 1 posted 25 July 2022

163

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Theoretical and Computational Chemistry

Working Paper

QM/MM Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

Bella L. Grigorenko, Igor V. Polyakov, Maria G. Khrenova, Goran Giudetti, Shirin Faraji, Anna I. Krylov, Alexander V. Nemukhin

Version 2 posted 02 March 2023

524

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33 results in Anna. I. Krylov in Authors: Anna. I. Krylov

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

On the Role of the Electron-Dipole Interaction in Photodetachment Angular Distributions

Towards a Rational Design of Laser-Coolable Molecules: Insights from Equation-of-Motion Coupled-Cluster Calculations

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Double Precision Is Not Needed for Many-Body Calculations: New Conventional Wisdom

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

A Simple Molecular Orbital Picture of RIXS Distilled from Many-Body Damped Response Theory

Calculation of Spin–orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications

Dipole Effects in the Photoelectron Angular Distributions of the Sulfur Monoxide Anion

QM/MM Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

33 results in Authors: Anna. I. Krylov