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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

330

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Physical Chemistry

Working Paper

On the Role of the Electron-Dipole Interaction in Photodetachment Angular Distributions

C. Annie Hart, Justin Lyle, Joseph Spellberg, Anna I. Krylov, Richard Mabbs

Version 1 posted 16 September 2021

250

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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

583

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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

496

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Theoretical and Computational Chemistry

Working Paper

Effective Hamiltonians Derived from Equation-of-Motion Coupled-Cluster Wave-Functions: Theory and Application to the Hubbard and Heisenberg Hamiltonians

Pavel Pokhilko, Anna I. Krylov

Version 1 posted 23 December 2019

531

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Physical Chemistry

Working Paper

Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole

Madhubani Mukherjee, Ragesh Kumar T. P., Miloš Ranković, Pamir Nag, Juraj Fedor, Anna I. Krylov

Version 1 posted 02 September 2022

229

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Theoretical and Computational Chemistry

Working Paper

Magnetic Exchange Interactions in Binuclear and Tetranuclear Iron (III) Complexes Described by Spin-Flip DFT and Heisenberg Effective Hamiltonians

Saikiran Kotaru, Sven Kähler, Maristella Alessio, Anna I. Krylov

Version 3 posted 15 April 2022

391

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Theoretical and Computational Chemistry

Working Paper

Revisiting the benzene excimer using [2,2] paracyclophane model system: Experiment and theory

Omer S. Haggag, Roi Baer, Sanford Ruhman, Anna I. Krylov

Version 1 posted 25 January 2024

146

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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

665

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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

793

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Refine Search

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

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

On the Role of the Electron-Dipole Interaction in Photodetachment Angular Distributions

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

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

Effective Hamiltonians Derived from Equation-of-Motion Coupled-Cluster Wave-Functions: Theory and Application to the Hubbard and Heisenberg Hamiltonians

Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole

Magnetic Exchange Interactions in Binuclear and Tetranuclear Iron (III) Complexes Described by Spin-Flip DFT and Heisenberg Effective Hamiltonians

Revisiting the benzene excimer using [2,2] paracyclophane model system: Experiment and theory

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

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

34 results in Authors: Anna I. Krylov