Search

Theoretical and Computational Chemistry

Working Paper

The Quest to Uncover the Nature of Benzonitrile Anion

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

Version 1 posted 06 December 2019

407

Downloads

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

917

Downloads

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

508

Downloads

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

635

Downloads

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

696

Downloads

Physical Chemistry

Working Paper

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

Version 1 posted 25 November 2019

460

Downloads

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

603

Downloads

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

822

Downloads

Theoretical and Computational Chemistry

Working Paper

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

Version 1 posted 03 May 2019

514

Downloads

Theoretical and Computational Chemistry

Working Paper

Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons

Maxim Ivanov, Sahil Gulania, Anna I. Krylov

Version 1 posted 06 January 2020

343

Downloads

Refine Search

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

The Quest to Uncover the Nature of Benzonitrile Anion

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

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

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

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

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

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

Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons

35 results in Authors: Anna I. Krylov