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Theoretical and Computational Chemistry

Working Paper

Towards Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules

Maxim Ivanov, Felix Bangerter, Paweł Wójcik, Anna I. Krylov

Version 1 posted 06 July 2020

438

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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

475

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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

654

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Physical Chemistry

Working Paper

Dissociative Electron Attachment in C2H via Electronic Resonances

Sahil Gulania, Anna Krylov

Version 1 posted 01 June 2021

171

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Theoretical and Computational Chemistry

Working Paper

Dyson Orbitals within the fc-CVS-EOM-CCSD Framework: Theory and Application to X-ray Photoelectron Spectroscopy of Ground and Excited States

Marta L. Vidal, Anna Krylov, Sonia Coriani

Version 2 posted 02 October 2019

980

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1

Citations

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

388

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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

678

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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

790

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Theoretical and Computational Chemistry

Working Paper

Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Numerical Examples and Benchmarks

Wojciech Skomorowski, Anna Krylov

Version 1 posted 10 November 2020

342

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Physical Chemistry

Working Paper

X-Ray Transient Absorption Reveals the 1Au (Nπ*) State of Pyrazine in Electronic Relaxation

Valeriu Scutelnic, Shota Tsuru, Mátyás Imre Pápai, Zheyue Yang, Michael Epshtein, Tian Xue, Eric Haugen, Yuki Kobayashi, Anna Krylov, Klaus Braagaard Møller, Sonia Coriani, Stephen Leone

Version 3 posted 26 May 2021

627

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1

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Refine Search

58 results in Anna Krylov in Authors: Anna Krylov

Towards Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules

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

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

Dissociative Electron Attachment in C2H via Electronic Resonances

Dyson Orbitals within the fc-CVS-EOM-CCSD Framework: Theory and Application to X-ray Photoelectron Spectroscopy of Ground and Excited States

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

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

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

Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Numerical Examples and Benchmarks

X-Ray Transient Absorption Reveals the 1Au (Nπ*) State of Pyrazine in Electronic Relaxation

58 results in Authors: Anna Krylov