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List of works by Lukas Vlcek

Combining configurational energies and forces for molecular force field optimization.

scientific article published in October 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

scientific article published on 21 March 2011

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

scientific article published on 11 September 2017

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

scientific article published on 24 October 2013

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

scientific article published on 19 July 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.

scientific article

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

scientific article published on 17 November 2014

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

scientific article published in July 2009

Knowledge Extraction from Atomically Resolved Images

scientific article published on 27 September 2017

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

scientific article published on 10 January 2019

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

scientific article published on 01 January 2019

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

scientific article published on 25 January 2012

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

scientific article published on 23 January 2008

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

scientific article published on 11 October 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?

scientific article published on 30 December 2014

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

scientific article published on 22 June 2011

Precise determination of water exchanges on a mineral surface.

scientific article

Rigorous force field optimization principles based on statistical distance minimization

scientific article

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.

scientific article

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

scientific article published on 30 April 2013

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

scientific article published on 22 May 2009

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

scientific article

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

scientific article published on 09 January 2015

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

scientific article published on 17 February 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

scientific article published on 03 April 2015

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