Search filters

List of works by Vladimir V. Rybkin

Application of classical simulations for the computation of vibrational properties of free molecules.

scientific article

Author Correction: Simulating the ghost: quantum dynamics of the solvated electron

scientific article published on 22 February 2021

Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation

scientific article published on 06 November 2020

Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory

scientific article published on 18 February 2019

Formulation and Implementation of Density Functional Embedding Theory Using Products of Basis Functions

scientific article published on 28 May 2021

Formulation and Implementation of Density Functional Embedding Theory using Products of Basis Functions

scientific article published on 30 December 2020

Formulation and Implementation of Density Functional Embedding Theory using Products of Basis Functions

Franck-Condon Theory of Quantum Mechanochemistry

scientific article published on 7 July 2017

Gas-phase structure of 1,8-bis[(trimethylsilyl)ethynyl]anthracene: cog-wheel-type vs. independent internal rotation and influence of dispersion interactions.

scientific article published on 9 May 2017

Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale Born-Oppenheimer direct dynamics

scientific article

Internal-to-Cartesian back transformation of molecular geometry steps using high-order geometric derivatives

scientific article

Ionization of Water as an Effect of Quantum Delocalization at Aqueous Electrode Interfaces

scientific article published on 21 April 2020

Mechanism of Aqueous Carbon Dioxide Reduction by the Solvated Electron

scientific article published on 10 November 2020

Mechanism of Aqueous Carbon Dioxide Reduction by the Solvated Electron

scientific article published on 21 July 2020

Mechanism of Aqueous Carbon Dioxide Reduction by the Solvated Electron

Mechanochemistry: the effect of dynamics

scientific article published on 26 August 2014

Multi-Level Protocol for Mechanistic Reaction Studies Using Semi-Local Fitted Potential Energy Surfaces

scientific article published on 5 August 2024

Nuclear Quantum Effects on Aqueous Electron Attachment and Redox Properties

scientific article published on 15 March 2017

Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential

scientific article published on 30 December 2021

Sampling Potential Energy Surfaces in the Condensed Phase with Many-Body Electronic Structure Methods

scientific article published on 06 December 2019

Sampling microcanonical ensembles of trajectories using harmonic approximation in internal coordinates

scientific article published on 01 August 2014

Shallow and deep trap states of solvated electrons in methanol and their formation, electronic excitation, and relaxation dynamics

scientific article published on 30 March 2022

Shallow and deep trap states of solvated electrons in methanol and their formation, electronic excitation, and relaxation dynamics

scientific article published on 30 December 2021

Simulating the ghost: quantum dynamics of the solvated electron

scientific article published on 3 February 2021

Spin-Unrestricted Second-Order Møller-Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids

scientific article

Subsystem Density Functional Theory Augmented by a Delta Learning Approach to Achieve Kohn–Sham Accuracy

scientific article published on 10 September 2021

Surface tension of liquids and binary mixtures from molecular dynamics simulations

scientific article published on 8 November 2021

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

The effect of molecular dynamics sampling on the calculated observable gas-phase structures

scientific article published on 22 June 2016

Paulina is supported by:

About Paulina

Help