Lista de obras - Lukas Vlcek - Dominio Público Uruguay

Combining configurational energies and forces for molecular force field optimization.

artículo científico publicado en 2017

Comment on parts 1 and 2 of the series "electric double layer at the rutile (110) surface"

scientific article published on 01 February 2007

Comparison of cation adsorption by isostructural rutile and cassiterite

artículo científico publicado en 2011

Consistent Integration of Experimental and Ab Initio Data into Effective Physical Models

artículo científico publicado en 2017

Correspondence between cluster-ion and bulk solution thermodynamic properties: on the validity of the cluster-pair-based approximation.

artículo científico publicado en 2013

Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation

artículo científico publicado en 2018

Dynamic and Structural Properties of Room-Temperature Ionic Liquids near Silica and Carbon Surfaces

scientific article published on 26 July 2013

Electric double layer at metal oxide surfaces: static properties of the cassiterite-water interface.

artículo científico publicado en 2007

Ewald summation approach to potential models of aqueous electrolytes involving gaussian charges and induced dipoles: formal and simulation results

artículo científico publicado en 2014

Exploring the structural properties of simple aldehydes: a Monte Carlo and small-angle X-ray scattering study.

artículo científico publicado en 2009

Knowledge Extraction from Atomically Resolved Images

artículo científico publicado en 2017

Learning from Imperfections: Predicting Structure and Thermodynamics from Atomic Imaging of Fluctuations

artículo científico publicado en 2019

Materials Science in the AI age: high-throughput library generation, machine learning and a pathway from correlations to the underpinning physics

artículo científico publicado en 2019

Modeling the interaction between integrin-binding peptide (RGD) and rutile surface: the effect of cation mediation on Asp adsorption

artículo científico publicado en 2012

Molecular dynamics simulation of ss-DNA translocation between copper nanoelectrodes incorporating electrode charge dynamics.

artículo científico publicado en 2008

Multimodality of Structural, Electrical, and Gravimetric Responses of Intercalated MXenes to Water.

artículo científico publicado en 2017

NO3(-) coordination in aqueous solutions by (15)N/(14)N and (18)O/(nat)O isotopic substitution: what can we learn from molecular simulation?

artículo científico publicado en 2014

Optimized unlike-pair interactions for water-carbon dioxide mixtures described by the SPC/E and EPM2 models

artículo científico publicado en 2011

Precise determination of water exchanges on a mineral surface.

artículo científico publicado en 2016

Rigorous force field optimization principles based on statistical distance minimization

artículo científico publicado en 2015

Sorption Phase of Supercritical CO2 in Silica Aerogel: Experiments and Mesoscale Computer Simulations

Structural properties of pure simple alcohols from ethanol, propanol, butanol, pentanol, to hexanol: comparing Monte Carlo simulations with experimental SAXS data.

artículo científico publicado en 2007

Structure and stability of SnO2 nanocrystals and surface-bound water species

artículo científico publicado en 2013

Suppression of the dynamic transition in surface water at low hydration levels: a study of water on rutile

artículo científico publicado en 2009

Surface protonation at the rutile (110) interface: explicit incorporation of solvation structure within the refined MUSIC model framework.

artículo científico publicado en 2008

Thermodynamics of small alkali metal halide cluster ions: comparison of classical molecular simulations with experiment and quantum chemistry

artículo científico publicado en 2015

Translational diffusion of water inside hydrophobic carbon micropores studied by neutron spectroscopy and molecular dynamics simulation ⬇️

artículo científico publicado en 2015

Vapor-liquid equilibrium and polarization behavior of the GCP water model: Gaussian charge-on-spring versus dipole self-consistent field approaches to induced polarization

artículo científico publicado en 2015

Lista de obras de Lukas Vlcek

Combining configurational energies and forces for molecular force field optimization.

Comment on parts 1 and 2 of the series "electric double layer at the rutile (110) surface"

Comparison of cation adsorption by isostructural rutile and cassiterite

Consistent Integration of Experimental and Ab Initio Data into Effective Physical Models

Correspondence between cluster-ion and bulk solution thermodynamic properties: on the validity of the cluster-pair-based approximation.

Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation

Dynamic and Structural Properties of Room-Temperature Ionic Liquids near Silica and Carbon Surfaces

Electric double layer at metal oxide surfaces: static properties of the cassiterite-water interface.

Ewald summation approach to potential models of aqueous electrolytes involving gaussian charges and induced dipoles: formal and simulation results

Exploring the structural properties of simple aldehydes: a Monte Carlo and small-angle X-ray scattering study.

Knowledge Extraction from Atomically Resolved Images

Learning from Imperfections: Predicting Structure and Thermodynamics from Atomic Imaging of Fluctuations

Materials Science in the AI age: high-throughput library generation, machine learning and a pathway from correlations to the underpinning physics

Modeling the interaction between integrin-binding peptide (RGD) and rutile surface: the effect of cation mediation on Asp adsorption

Molecular dynamics simulation of ss-DNA translocation between copper nanoelectrodes incorporating electrode charge dynamics.

Multimodality of Structural, Electrical, and Gravimetric Responses of Intercalated MXenes to Water.

NO3(-) coordination in aqueous solutions by (15)N/(14)N and (18)O/(nat)O isotopic substitution: what can we learn from molecular simulation?

Optimized unlike-pair interactions for water-carbon dioxide mixtures described by the SPC/E and EPM2 models

Precise determination of water exchanges on a mineral surface.

Rigorous force field optimization principles based on statistical distance minimization

Sorption Phase of Supercritical CO2 in Silica Aerogel: Experiments and Mesoscale Computer Simulations

Structural properties of pure simple alcohols from ethanol, propanol, butanol, pentanol, to hexanol: comparing Monte Carlo simulations with experimental SAXS data.

Structure and stability of SnO2 nanocrystals and surface-bound water species

Suppression of the dynamic transition in surface water at low hydration levels: a study of water on rutile

Surface protonation at the rutile (110) interface: explicit incorporation of solvation structure within the refined MUSIC model framework.

Thermodynamics of small alkali metal halide cluster ions: comparison of classical molecular simulations with experiment and quantum chemistry

Translational diffusion of water inside hydrophobic carbon micropores studied by neutron spectroscopy and molecular dynamics simulation ⬇️

Vapor-liquid equilibrium and polarization behavior of the GCP water model: Gaussian charge-on-spring versus dipole self-consistent field approaches to induced polarization