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- 2014
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Mark
Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations.
(
- Contribution to journal › Article
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Mark
Light-harvesting capabilities of low band gap donor-acceptor polymers.
(
- Contribution to journal › Article
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Mark
Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.
(
- Contribution to journal › Article
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Mark
Superior photoprotective motifs and mechanisms in eumelanins uncovered.
(
- Contribution to journal › Article
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Mark
Role of histidine for charge regulation of unstructured peptides at interfaces and in bulk.
(
- Contribution to journal › Article
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Mark
Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
(
- Contribution to journal › Article
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Mark
Classical Density Functional Study on Interfacial Structure and Differential Capacitance of Ionic Liquids near Charged Surfaces
(
- Contribution to journal › Article
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Mark
Analytical Gradients of the Second-Order Moller-Plesset Energy Using Cholesky Decompositions
(
- Contribution to journal › Article
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Mark
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
(
- Contribution to journal › Article
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Mark
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.
(
- Contribution to journal › Article
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Mark
Exact evaluation of the depletion force between nanospheres in a polydisperse polymer fluid under Θ conditions.
(
- Contribution to journal › Article
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Mark
Water-Responsive Internally Structured Polymer Surfactant Films on Solid Surfaces
(
- Contribution to journal › Article
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Mark
A Homoleptic Trisbidentate Ru(II) Complex of a Novel Bidentate Biheteroaromatic Ligand Based on Quinoline and Pyrazole Groups: Structural, Electrochemical, Photophysical, and Computational Characterization.
(
- Contribution to journal › Article
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Mark
Stability of Negatively Charged Platelets in Calcium-Rich Anionic Copolymer Solutions
(
- Contribution to journal › Article
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Mark
Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids.
(
- Contribution to journal › Article
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Mark
Dielectric response from lattices of dipoles with fixed orientation.
(
- Contribution to journal › Article
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Mark
Weak Self-Interactions of Globular Proteins Studied by Small-Angle X-ray Scattering and Structure-Based Modeling.
(
- Contribution to journal › Article
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Mark
Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability
(
- Contribution to journal › Article
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Mark
Anisotropic Protein Interactions in Salt Solutions and at Interfaces: Coarse Grained Modeling
2014)(
- Thesis › Doctoral thesis (compilation)
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Mark
Synchrotron X-ray Scattering and Monte Carlo Simulations of Structure and Forces in Silicate Nanoplatelet Dispersions
2014)(
- Thesis › Doctoral thesis (compilation)
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Mark
Density-based particle fractionation
2014) 18th International Conference on Miniaturized Systems for Chemistry and Life Sciences, MicroTAS 2014 p.288-290(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Mark
Quantum chemical characterization of oxide nanoparticles and interactions on their surfaces
2014)(
- Thesis › Doctoral thesis (compilation)
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Mark
A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities.
(
- Contribution to journal › Article
- 2013
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Mark
Theoretical Studies of the Active-Site Structure, Spectroscopic and Thermodynamic Properties, and Reaction Mechanism of Multicopper Oxidases
(
- Contribution to journal › Scientific review
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Mark
Parallelization of a multiconfigurational perturbation theory
(
- Contribution to journal › Article
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Mark
The preferred conformation of dipeptides in the context of biosynthesis
(
- Contribution to journal › Article
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Mark
Microstructure determination of IQ-WB clays: a direct procedure by small-angle X-ray scattering
(
- Contribution to journal › Article
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Mark
Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins
(
- Contribution to journal › Article
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Mark
Fluid-Fluid Transitions at Bulk Supercritical Conditions
(
- Contribution to journal › Article
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Mark
Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations
(
- Contribution to journal › Article
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Mark
How are hydrogen bonds modified by metal binding?
(
- Contribution to journal › Article
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Mark
Capillary Condensation of Ionic Liquid Solutions in Porous Electrodes
(
- Contribution to journal › Article
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Mark
Coalescence of Repelling Colloidal Droplets: A Route to Monodisperse Populations
(
- Contribution to journal › Article
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Mark
Composition- and Size-Controlled Cyclic Self-Assembly by Solvent- and C60-Responsive Self-Sorting.
(
- Contribution to journal › Article
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Mark
MOLCAS-a software for multiconfigurational quantum chemistry calculations
(
- Contribution to journal › Article
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Mark
Tuning the Electronics of Bis(tridentate)ruthenium(II) Complexes with Long-Lived Excited States: Modifications to the Ligand Skeleton beyond Classical Electron Donor or Electron Withdrawing Group Decorations
(
- Contribution to journal › Article
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Mark
Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins
(
- Contribution to journal › Article
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Mark
Perspective: Coulomb fluids-Weak coupling, strong coupling, in between and beyond
(
- Contribution to journal › Article
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Mark
Accurate reaction energies in proteins obtained by combining QM/MM and large QM calculations
(
- Contribution to journal › Article
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Mark
Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems
(
- Contribution to journal › Article
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Mark
On the origin of the halo stabilization.
(
- Contribution to journal › Article
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Mark
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction
(
- Contribution to journal › Article
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Mark
Faunus - a flexible framework for Monte Carlo simulation
(
- Contribution to journal › Article
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Mark
A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package.
(
- Contribution to journal › Article
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Mark
Solution electrostatics beyond pH: a coarse grained approach to ion specific interactions between macromolecules
(
- Contribution to journal › Article
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Mark
Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach
(
- Contribution to journal › Article
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Mark
Conformation sensitive charge transport in conjugated polymers
(
- Contribution to journal › Article
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Mark
Emerging Polymorphism in Nanostructured TiO2: Quantum Chemical Comparison of Anatase, Rutile, and Brookite Clusters
(
- Contribution to journal › Article
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Mark
Charge regulation in biomolecular solution.
(
- Contribution to journal › Scientific review
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Mark
Monte carlo simulations of parallel charged platelets as an approach to tactoid formation in clay.
(
- Contribution to journal › Article
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Mark
Polyelectrolyte Adsorption on Solid Surfaces: Theoretical Predictions and Experimental Measurements
(
- Contribution to journal › Article
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Mark
Dissociation of water molecules after O1s→4a1 excitation
2013) ECAMP11(
- Contribution to conference › Abstract
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Mark
Direct ab initio study on the rate constants of radical C-2(A(3)Pi(u))+C3H8 reaction
(
- Contribution to journal › Article
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Mark
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
(
- Contribution to journal › Article
- 2012
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Mark
Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations.
(
- Contribution to journal › Article
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Mark
Excited state potential energy surfaces of bistridentate Ru-II complexes - A TD-DFT study
(
- Contribution to journal › Article
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Mark
Quantum-mechanical studies of reactions performed by cytochrome P450 enzymes
(
- Contribution to journal › Scientific review
-
Mark
Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
(
- Contribution to journal › Article
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Mark
Mechanism Insights of Ethane C-H Bond Activations by Bare [Fe-III=O](+): Explicit Electronic Structure Analysis
2012) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 116(5). p.1475-1485(
- Contribution to journal › Article
-
Mark
A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.
(
- Contribution to journal › Article
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Mark
Monte Carlo simulations of a clay inspired model suspension: the role of rim charge
(
- Contribution to journal › Article
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Mark
Anisotropic Interactions in Protein Mixtures,: Self Assembly and Phase Behavior in Aqueous Solution
(
- Contribution to journal › Article
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Mark
Adhesion of fermented diary products to packaging materials. Effect of material functionality, storage time, and fat content of the product. An empirical study
(
- Contribution to journal › Article
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Mark
Liquid Crystal Phases in Suspensions of Charged Plate-Like Particles
(
- Contribution to journal › Article
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Mark
A simple many-body Hamiltonian for polymer-colloid mixtures: simulations and mean-field theory
(
- Contribution to journal › Article
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Mark
On the Possibility of Uphill Intramolecular Electron Transfer in Multicopper Oxidases: Electrochemical and Quantum Chemical Study of Bilirubin Oxidase
(
- Contribution to journal › Article
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Mark
Will molecular dynamics simulations of proteins ever reach equilibrium?
(
- Contribution to journal › Article
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Mark
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.
(
- Contribution to journal › Article
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Mark
Microstructural and Swelling Properties of Ca and Na Montmorillonite: (In Situ) Observations with Cryo-TEM and SAXS
(
- Contribution to journal › Article
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Mark
The binatural orbitals of electronic transitions
(
- Contribution to journal › Article
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Mark
Can the protonation state of histidine residues be determined from molecular dynamics simulations?
(
- Contribution to journal › Article
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Mark
Polyelectrolyte adsorption: electrostatic mechanisms and nonmonotonic responses to salt addition.
(
- Contribution to journal › Article
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Mark
Adsorption of Unstructured Protein beta-Casein to Hydrophobic and Charged Surfaces
(
- Contribution to journal › Article
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Mark
Synthesis and Spectroscopic Characterisation of a Heterodinuclear Iron(III)-Copper(II) Complex Based on an Asymmetric Dinucleating Ligand System
(
- Contribution to journal › Article
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Mark
Theoretical Prediction of the Capacitance of Ionic Liquid Films
(
- Contribution to journal › Article
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Mark
coating on adherence of Streptococcus oralis strains to titanium
(
- Contribution to journal › Article
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Mark
Density functional theory for Yukawa fluids
(
- Contribution to journal › Article
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Mark
Coarse-Graining Intermolecular Interactions in Dispersions of Highly Charged Colloids
(
- Contribution to journal › Article
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Mark
Polyelectrolyte Mediated Interactions in Colloidal Dispersions: Hierarchical Screening, Simulations, and a New Classical Density Functional Theory
(
- Contribution to journal › Article
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Mark
Many-body interactions between particles in a polydisperse polymer fluid
(
- Contribution to journal › Article
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Mark
Direct ab initio dynamics study of rate constants and kinetic isotope effects for C-2(A(3)Pi(u)) + CH3OH reaction
(
- Contribution to journal › Article
-
Mark
Quantum Chemical Calculations of Side-Group Stacking and Electronic Properties in Thiophene-Quinoxaline Polymers
(
- Contribution to journal › Article
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Mark
Tactoid Formation in Montmorillonite
(
- Contribution to journal › Article
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Mark
Improving the Efficiency of Protein-Ligand Binding Free-Energy Calculations by System Truncation
(
- Contribution to journal › Article
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Mark
Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups
(
- Contribution to journal › Article
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Mark
The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant
(
- Contribution to journal › Article
-
Mark
Polydisperse Telechelic Polymers at Interfaces: Analytic Results and Density Functional Theory
(
- Contribution to journal › Article
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Mark
Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions
(
- Contribution to journal › Article
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Mark
Transferability of conformational dependent charges from protein simulations
(
- Contribution to journal › Article
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Mark
Attraction between neutral dielectrics mediated by multivalent ions in an asymmetric ionic fluid
(
- Contribution to journal › Article
-
Mark
Are homology models sufficiently good for free-energy simulations?
(
- Contribution to journal › Article
-
Mark
Thermodynamics and Structure of Plate-Like Particle Dispersions
2012)(
- Thesis › Doctoral thesis (compilation)
-
Mark
On the estimation of ligand binding affinities
2012)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Quantum mechanics in structure-based ligand design
(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2011
-
Mark
The transition from a molecular to a continuum solvent in electrical double layers showing ion-ion correlation effects.
(
- Contribution to journal › Article
-
Mark
Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein
(
- Contribution to journal › Article
-
Mark
Reorganization Energy for Internal Electron Transfer in Multicopper Oxidases.
(
- Contribution to journal › Article
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Mark
A QM/MM study of the binding of RAPTA ligands to cathepsin B
(
- Contribution to journal › Article
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Mark
Analytical theory of ideal polydisperse polymers at interfaces
(
- Contribution to journal › Article
-
Mark
MM/GBSA and LIE estimates of host-guest affinities: dependence on charges and solvation model.
(
- Contribution to journal › Article