Lista de obras - Ondřej Maršálek - Dominio Público Uruguay

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

artículo científico publicado en 2016

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

artículo científico publicado en 2011

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

artículo científico publicado en 2019

Chasing charge localization and chemical reactivity following photoionization in liquid water

artículo científico publicado en 2011

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

artículo científico publicado en 2016

Decoding the spectroscopic features and time scales of aqueous proton defects

artículo científico

Dynamics of Electron Localization in Warm versus Cold Water Clusters

artículo científico publicado en 2010

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

artículo científico publicado en 2014

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

artículo científico publicado en 2011

Hydrogen Forms in Water by Proton Transfer to a Distorted Electron

artículo científico publicado en 2010

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

artículo científico publicado en 2016

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

artículo científico publicado en 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.

artículo científico publicado en 2017

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

artículo científico publicado en 2012

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

artículo científico publicado en 2018

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

artículo científico publicado el 7 de septiembre de 2011

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

artículo científico publicado en 2018

The Quest for Accurate Liquid Water Properties from First Principles

artículo científico publicado en 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

Lista de obras de 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