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Theoretical and Computational Chemistry

Working Paper

The Effect of Polarizable Environment on Two-Photon Absorption Cross Sections Characterized by the Equation-of-Motion Coupled-Cluster Singles and Doubles Method Combined with the Effective Fragment Potential Approach

Kaushik Nanda, Anna Krylov

Version 1 posted 05 September 2018

489

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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

374

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Physical Chemistry

Working Paper

Table-Top X-ray Spectroscopy of Benzene Radical Cation

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

Version 1 posted 13 August 2020

640

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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

657

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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

729

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Theoretical and Computational Chemistry

Working Paper

A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

Marta L. Vidal, Xintian Feng, Evgeny Epifanovsky, Anna Krylov, Sonia Coriani

Version 3 posted 15 February 2019

1,297

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Theoretical and Computational Chemistry

Working Paper

EOM-CC Guide for Fock-Space Travel: The C2 Edition

Sahil Gulania, Thomas-C. Jagau, Anna I. Krylov

Version 1 posted 23 November 2018

860

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Theoretical and Computational Chemistry

Working Paper

How to Stay out of Trouble in RIXS Calculations Within Equation-of-Motion Coupled-Cluster Damped Response Theory? Safe Hitchhiking in the Excitation Manifold by Means of Core-Valence Separation

Kaushik Nanda, Marta L. Vidal, Rasmus Faber, Sonia Coriani, Anna Krylov

Version 2 posted 11 September 2019

839

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Physical Chemistry

Working Paper

Interplay Between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in Fluorescent Protein Dreiklang

TIRTHENDU SEN, Yingying Ma, Igor Polyakov, Bella Grigorenko, Alexander Nemukhin, Anna I. Krylov

Version 1 posted 12 October 2020

802

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Theoretical and Computational Chemistry

Working Paper

Equation-of-Motion Coupled-Cluster Method with Double Electron-Attaching Operators: Theory, Implementation, and Benchmarks

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

Version 2 posted 28 December 2020

550

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66 results in Anna Krylov in Authors: Anna Krylov

The Effect of Polarizable Environment on Two-Photon Absorption Cross Sections Characterized by the Equation-of-Motion Coupled-Cluster Singles and Doubles Method Combined with the Effective Fragment Potential Approach

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

Table-Top X-ray Spectroscopy of Benzene Radical Cation

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 New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

EOM-CC Guide for Fock-Space Travel: The C2 Edition

How to Stay out of Trouble in RIXS Calculations Within Equation-of-Motion Coupled-Cluster Damped Response Theory? Safe Hitchhiking in the Excitation Manifold by Means of Core-Valence Separation

Interplay Between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in Fluorescent Protein Dreiklang

Equation-of-Motion Coupled-Cluster Method with Double Electron-Attaching Operators: Theory, Implementation, and Benchmarks

66 results in Authors: Anna Krylov