Search

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

476

Downloads

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

414

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

645

Downloads

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

421

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

523

Downloads

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

338

Downloads

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

469

Downloads

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

743

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

351

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

937

Downloads

Refine Search

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

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

The Quest to Uncover the Nature of Benzonitrile Anion

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

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

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

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

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

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

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

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

35 results in Authors: Anna I. Krylov