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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

617

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Theoretical and Computational Chemistry

Working Paper

Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets

Maristella Alessio, Anna Krylov

Version 1 posted 05 May 2021

467

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Theoretical and Computational Chemistry

Working Paper

Cherrypicking Resolvents: A General Strategy for Convergent Coupled-Cluster Damped Response Calculations of Core-Level Spectra

Kaushik Nanda, Anna Krylov

Version 1 posted 06 July 2020

263

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Theoretical and Computational Chemistry

Working Paper

In Search of Molecular Ions for Optical Cycling: A Difficult Road

Maxim Ivanov, Thomas-C. Jagau, Guo-Zhu Zhu, Eric R. Hudson, Anna Krylov

Version 1 posted 02 June 2020

719

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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

512

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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

836

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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

1,251

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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

603

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Physical Chemistry

Working Paper

Probing the Electronic Structure of Bulk Water at the Molecular Lengthscale with Angle-Resolved Photoelectron Spectroscopy

Samer Gozem, Robert Seidel, Uwe Hergenhahn, Evgeny Lugovoy, Bernd Abel, Bernd Winter, Anna I. Krylov, Stephen E. Bradforth

Version 2 posted 20 May 2020

937

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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: Theory and Implementation

Wojciech Skomorowski, Anna Krylov

Version 1 posted 10 November 2020

572

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62 results in Anna Krylov in Authors: Anna Krylov

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

Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets

Cherrypicking Resolvents: A General Strategy for Convergent Coupled-Cluster Damped Response Calculations of Core-Level Spectra

In Search of Molecular Ions for Optical Cycling: A Difficult Road

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

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

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

Table-Top X-ray Spectroscopy of Benzene Radical Cation

Probing the Electronic Structure of Bulk Water at the Molecular Lengthscale with Angle-Resolved Photoelectron Spectroscopy

Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Theory and Implementation

62 results in Authors: Anna Krylov