List of works - Ondřej Maršálek

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory. ⬇️

scientific article published in February 2016

Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of ice.

scientific article

Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds

scientific article published on 14 February 2019

Chasing charge localization and chemical reactivity following photoionization in liquid water

scientific article

Committee neural network potentials control generalization errors and enable active learning

scientific article published on 01 September 2020

Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates

scientific article published on 16 November 2016

Decoding the spectroscopic features and time scales of aqueous proton defects

scientific article published on 01 June 2018

Dynamics of Electron Localization in Warm versus Cold Water Clusters

scientific article published in Physical Review Letters

Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics

scientific article published on 5 March 2014

From a localized H3O radical to a delocalized H3O+⋯e− solvent-separated pair by sequential hydration

scientific article published on 12 July 2011

Hydrogen Forms in Water by Proton Transfer to a Distorted Electron

scientific article published on 01 January 2010

Impact of the Condensed-Phase Environment on the Translation-Rotation Eigenstates and Spectra of a Hydrogen Molecule in Clathrate Hydrates.

scientific article published on 4 January 2016

Peptide salt bridge stability: From gas phase via microhydration to bulk water simulations

scientific article published on 01 November 2012

Photoelectron spectra of alkali metal-ammonia microjets: From blue electrolyte to bronze metal

scientific article published on 01 June 2020

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects.

scientific article published on 15 March 2017

Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarization

scientific article

Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach

scientific article published on 31 December 2018

Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics ⬇️

scientific article published on September 7, 2011

The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range.

scientific article published on 2 February 2018

The Quest for Accurate Liquid Water Properties from First Principles

scientific article published on 21 August 2018

Unraveling the Complex Nature of the Hydrated Electron

scientific article published on 09 October 2012

Valence and Core-Level X-ray Photoelectron Spectroscopy of a Liquid Ammonia Microjet

scientific article published on 25 January 2019

List of works by Ondřej Maršálek

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory. ⬇️

Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of ice.

Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds

Chasing charge localization and chemical reactivity following photoionization in liquid water

Committee neural network potentials control generalization errors and enable active learning

Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates

Decoding the spectroscopic features and time scales of aqueous proton defects

Dynamics of Electron Localization in Warm versus Cold Water Clusters

Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics

From a localized H3O radical to a delocalized H3O+⋯e− solvent-separated pair by sequential hydration

Hydrogen Forms in Water by Proton Transfer to a Distorted Electron

Impact of the Condensed-Phase Environment on the Translation-Rotation Eigenstates and Spectra of a Hydrogen Molecule in Clathrate Hydrates.

Peptide salt bridge stability: From gas phase via microhydration to bulk water simulations

Photoelectron spectra of alkali metal-ammonia microjets: From blue electrolyte to bronze metal

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects.

Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarization

Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach

Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics ⬇️

The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range.

The Quest for Accurate Liquid Water Properties from First Principles

Unraveling the Complex Nature of the Hydrated Electron

Valence and Core-Level X-ray Photoelectron Spectroscopy of a Liquid Ammonia Microjet