about
NMR spectroscopic detection of chirality and enantiopurity in referenced systems without formation of diastereomersChiral guest binding as a probe of macrocycle dynamics and tautomerism in a conjugated tetrapyrrole.Life of superoxide in aprotic Li-O₂ battery electrolytes: simulated solvent and counter-ion effects.Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC.Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics.The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics.Perturbation of hydration layer in solvated proteins by external electric and electromagnetic fields: Insights from non-equilibrium molecular dynamics.Hydrogen-bond dynamics at the bio-water interface in hydrated proteins: a molecular-dynamics study.Estimation of Transition-Metal Empirical Parameters for Molecular Mechanical Force Fields.Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effects.Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces.Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study.Binding of piano-stool Ru(II) complexes to DNA; QM/MM study.Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study.NMR Spectroscopic Determination of Enantiomeric Excess using Small Prochiral Molecules.Platinum(II)-Based Metallo-Supramolecular Polymer with Controlled Unidirectional Dipoles for Tunable Rectification.Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics studyDirect evidence for heme-assisted solid-state electronic conduction in multi-heme -type cytochromesMultimodal switching of a redox-active macrocycleReaction mechanism of Ru(II) piano-stool complexes: umbrella sampling QM/MM MD studyComparison of hydration reactions for "piano-stool" RAPTA-B and [Ru(η6-arene)(en)Cl]+ complexes: density functional theory computational studyConjugation of organic-metallic hybrid polymers and calf-thymus DNAA double-QM/MM method for investigating donor-acceptor electron-transfer reactions in solutionStudy of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamicsAdsorption of Amino Acids on Gold: Assessing the Accuracy of the GolP-CHARMM Force Field and Parametrization of Au-S BondsErgodicity Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited IIKinetics of trifurcated electron flow in the decaheme bacterial proteins MtrC and MtrFErgodicity-Breaking in Thermal Biological Electron Transfer? Cytochrome C RevisitedPossibility of realizing superionic ice VII in external electric fields of planetary bodies
P50
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P50
description
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Zdenek Futera
@ast
Zdenek Futera
@en
Zdenek Futera
@es
Zdenek Futera
@nl
Zdenek Futera
@sl
type
label
Zdenek Futera
@ast
Zdenek Futera
@en
Zdenek Futera
@es
Zdenek Futera
@nl
Zdenek Futera
@sl
prefLabel
Zdenek Futera
@ast
Zdenek Futera
@en
Zdenek Futera
@es
Zdenek Futera
@nl
Zdenek Futera
@sl
P108
P106
P31
P496
0000-0003-0471-8194