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- 2018
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Mark
Osmotic pressure in polyelectrolyte solutions : cell-model and bulk simulations
(
- Contribution to journal › Article
-
Mark
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
(
- Contribution to journal › Article
-
Mark
Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
(
- Contribution to journal › Article
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Mark
A classical density functional theory for the asymmetric restricted primitive model of ionic liquids
(
- Contribution to journal › Article
-
Mark
Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design
(
- Contribution to journal › Article
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Mark
QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities
2018)(
- Thesis › Doctoral thesis (compilation)
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Mark
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
(
- Contribution to journal › Article
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Mark
The effect of the relative permittivity on the tactoid formation in nanoplatelet systems. A combined computer simulation, SAXS, and osmotic pressure study
(
- Contribution to journal › Article
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Mark
Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
(
- Contribution to journal › Article
-
Mark
Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge
(
- Contribution to journal › Article
-
Mark
Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations
(
- Contribution to journal › Article
-
Mark
Quantum Crystallography: Current Developments and Future Perspectives
(
- Contribution to journal › Article
-
Mark
Molecular mechanism of lytic polysaccharide monooxygenases
(
- Contribution to journal › Article
-
Mark
Influence of Quantum Interference on the Thermoelectric Properties of Molecular Junctions
(
- Contribution to journal › Article
-
Mark
Generalized van der Waals Theory of Molecular Fluids in Bulk and at Surfaces
2018)(
- Book/Report › Book
-
Mark
Nonclassical Hydrophobic Effect in Micellization : Molecular Arrangement of Non-Amphiphilic Structures
(
- Contribution to journal › Article
- 2017
-
Mark
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
(
- Contribution to journal › Article
-
Mark
Molecular Simulations of Melittin-Induced Membrane Pores
(
- Contribution to journal › Article
-
Mark
A low-spin Fe(iii) complex with 100-ps ligand-to-metal charge transfer photoluminescence
(
- Contribution to journal › Article
-
Mark
The electronic structure of negatively charged fullerenes : From monomers to dimers
2017) International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 1906.(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
-
Mark
How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? the Curse of Exponential Averaging
(
- Contribution to journal › Article
-
Mark
Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?
(
- Contribution to journal › Article
-
Mark
Assembling oppositely charged lock and key responsive colloids: A mesoscale analog of adaptive chemistry
(
- Contribution to journal › Article
-
Mark
Quantum chemical calculations of the structural influence on electronic properties in TiO2 nanocrystals
(
- Contribution to journal › Article
-
Mark
Swelling and Microstructure of Nanoplatelet Systems
2017)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies
(
- Contribution to journal › Article
-
Mark
Supramolecular assembly of thermoresponsive steroidal surfactant with oppositely charged thermoresponsive block copolymer
(
- Contribution to journal › Article
-
Mark
Multiscale Modelling of Lytic Polysaccharide Monooxygenases
(
- Contribution to journal › Article
-
Mark
Adsorption of polyelectrolyte-like proteins to silica surfaces and the impact of pH on the response to ionic strength. A Monte Carlo simulation and ellipsometry study
(
- Contribution to journal › Article
-
Mark
Automatic procedure for generating symmetry adapted wavefunctions
(
- Contribution to journal › Article
-
Mark
Structural Characterization of Histatin 5-Spermidine Conjugates : A Combined Experimental and Theoretical Study
(
- Contribution to journal › Article
-
Mark
Relativistic Polarizable Embedding
(
- Contribution to journal › Article
-
Mark
Assessing Structural and thermodynamical properties of IDP's through Synchrotron X-ray Scattering and Monte Carlo Simulations
2017)(
- Thesis › Licentiate thesis
-
Mark
Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens
(
- Contribution to journal › Article
- 2016
-
Mark
On the complexation of whey proteins
(
- Contribution to journal › Article
-
Mark
Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
(
- Contribution to journal › Article
-
Mark
Flocculated Laponite-PEG/PEO dispersions with monovalent salt, a SAXS and simulation study.
(
- Contribution to journal › Article
-
Mark
Computational characterization of competing energy and electron transfer states in bimetallic donor-acceptor systems for photocatalytic conversion
(
- Contribution to journal › Article
-
Mark
Revised atomistic models of the crystal structure of C-S-H with high C/S ratio
(
- Contribution to journal › Article
-
Mark
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
(
- Contribution to journal › Article
-
Mark
Modeling and simulation of intrinsically disordered proteins
2016)(
- Thesis › Doctoral thesis (compilation)
-
Mark
UPS and DFT investigation of the electronic structure of gas-phase trimesic acid
(
- Contribution to journal › Article
-
Mark
Catalytic mechanism of human glyoxalase i studied by quantum-mechanical cluster calculations
(
- Contribution to journal › Article
-
Mark
Optimal Displacement Parameters in Monte Carlo Simulations
(
- Contribution to journal › Article
-
Mark
Molecular and Interfacial Calculations of Iron(II) Light Harvesters
(
- Contribution to journal › Article
-
Mark
Molecular Dynamics Simulations of Intrinsically Disordered Proteins: On the Accuracy of the TIP4P‐D Water Model and the Representativeness of Protein Disorder Models
(
- Contribution to journal › Article
-
Mark
Extended Law of Corresponding States Applied to Solvent Isotope Effect on a Globular Protein
(
- Contribution to journal › Article
-
Mark
Theoretical and Experimental Studies of Polymer Adsorption and Polymer Mediated Interactions
2016)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Attractive ion-ion correlation forces and the dielectric approximation
(
- Contribution to journal › Article
-
Mark
High-Performance Hole Transport and Quasi-Balanced Ambipolar OFETs Based on D–A–A Thieno-benzo-isoindigo Polymers
(
- Contribution to journal › Article
-
Mark
Synthesis, Crystal Structures, Magnetic Properties, and Theoretical Investigation of a New Series of NiII-LnIII-WV Heterotrimetallics : Understanding the SMM Behavior of Mixed Polynuclear Complexes
(
- Contribution to journal › Article
-
Mark
Computational Studies of Molybdenum and Tungsten Enzymes
(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. the Model
(
- Contribution to journal › Article
-
Mark
Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?
(
- Contribution to journal › Article
-
Mark
Chemical consequences of pyrazole orientation in RuII complexes of unsymmetric quinoline-pyrazole ligands
(
- Contribution to journal › Article
-
Mark
Trap States and Their Dynamics in Organometal Halide Perovskite Nanoparticles and Bulk Crystals
(
- Contribution to journal › Article
-
Mark
Classical Density Functional Theory of Polymer Fluids.
2016) 1.(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Multiconfigurational Quantum Chemistry
2016)(
- Book/Report › Book
-
Mark
QM/MM Calculations on Proteins
(
- Contribution to journal › Article
- 2015
-
Mark
The dipeptide conformations of all twenty amino acid types in the context of biosynthesis.
(
- Contribution to journal › Article
-
Mark
Charge-Induced Patchy Attractions between Proteins
(
- Contribution to journal › Article
-
Mark
Cellulose-Water Interactions: Effect of electronic polarizability
(
- Contribution to journal › Article
-
Mark
The mechanism of cellulose solubilization by urea studied by molecular simulation
(
- Contribution to journal › Article
-
Mark
Self-Probing Spectroscopy of the SF6 Molecule: A Study of the Spectral Amplitude and Phase of the High Harmonic Emission
2015) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 119(23). p.6111-6122(
- Contribution to journal › Article
-
Mark
Atomistic modeling of crystal structure of Ca1.67SiHx
(
- Contribution to journal › Article
-
Mark
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
2015) In Journal of Computational Chemistry(
- Contribution to journal › Article
-
Mark
Time-resolved X-ray absorption spectroscopy for the study of molecular systems relevant for artificial photosynthesis
(
- Contribution to journal › Scientific review
-
Mark
Luscus: molecular viewer and editor for MOLCAS.
(
- Contribution to journal › Article
-
Mark
Unraveling the quantum state mixing of excitonic and vibronic excitations in the dynamics of molecular aggregates
(
- Contribution to journal › Article
-
Mark
Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H-2 Binding Site in Open and Closed Protein Conformations
(
- Contribution to journal › Article
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Mark
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
(
- Contribution to journal › Scientific review
-
Mark
A Heteroleptic Ferrous Complex with Mesoionic Bis(1,2,3-triazol-5-ylidene) Ligands: Taming the MLCT Excited State of Iron(II).
(
- Contribution to journal › Article
-
Mark
Evaluating Force Fields for the Computational Prediction of Ionized Arginine and Lysine Side-Chains Partitioning into Lipid Bilayers and Octanol
(
- Contribution to journal › Article
-
Mark
Amphipathic Membrane-Active Peptides Recognize and Stabilize Ruptured Membrane Pores: Exploring Cause and Effect with Coarse-Grained Simulations
(
- Contribution to journal › Article
-
Mark
Temperature-Dependent Optical Properties of Flexible Donor - Acceptor Polymers
(
- Contribution to journal › Article
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Mark
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
(
- Contribution to journal › Article
-
Mark
Molecular Dynamics Simulations of NaCl Permeation in Bihydrated Montmorillonite Inter layer Nanopores
(
- Contribution to journal › Article
-
Mark
Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment
(
- Contribution to journal › Article
-
Mark
D-A(1)-D-A(2) Copolymers with Extended Donor Segments for Efficient Polymer Solar Cells
(
- Contribution to journal › Article
-
Mark
Simulation of the isotropic EXAFS spectra for the S2 and S3 structures of the oxygen evolving complex in photosystem II.
(
- Contribution to journal › Article
-
Mark
On the stability of aqueous dispersions containing conducting colloidal particles.
(
- Contribution to journal › Article
-
Mark
Spectroscopic identification of ethanol-water conformers by large-amplitude hydrogen bond librational modes.
(
- Contribution to journal › Article
-
Mark
A Many-Body Hamiltonian for Nanoparticles Immersed in a Polymer Solution
(
- Contribution to journal › Article
-
Mark
Computational Predictions of Conjugated Polymer Properties for Photovoltaic Applications
2015)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Coarse-Grained Models of Ionic Solutions
2015)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Assessment of Computational Methods for Ligand Binding
2015)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Classical Density Functional Theory of Ionic Solutions
2015) p.17-38(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2014
-
Mark
The neutron structure of urate oxidase resolves a long-standing mechanistic conundrum and reveals unexpected changes in protonation.
(
- Contribution to journal › Article
-
Mark
Prediction of SAMPL4 host-guest binding affinities using funnel metadynamics
(
- Contribution to journal › Article
-
Mark
Orbital Topology Controlling Charge Injection in Quantum-Dot-Sensitized Solar Cells
(
- Contribution to journal › Article
-
Mark
Material Dependence of Water Interactions with Metal Oxide Nanoparticles: TiO2, SiO2, GeO2, and SnO2
(
- Contribution to journal › Scientific review
-
Mark
Effect of arginine-rich cell penetrating peptides on membrane pore formation and life-times: a molecular simulation study
(
- Contribution to journal › Article
-
Mark
Surface Effects on Aggregation Kinetics of Amyloidogenic Peptides
(
- Contribution to journal › Article
-
Mark
Theoretical Fe-57 Mossbauer spectroscopy: isomer shifts of [Fe]- hydrogenase intermediates
(
- Contribution to journal › Article
-
Mark
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase
(
- Contribution to journal › Article
-
Mark
Large Equatorial Ligand Effects on C-H Bond Activation by Nonheme Iron(IV)-oxo Complexes
(
- Contribution to journal › Article
-
Mark
Underlying mechanisms behind adhesion of fermented milk to packaging surfaces
(
- Contribution to journal › Article
-
Mark
The growth of charged platelets
(
- Contribution to journal › Article
-
Mark
Interaction and Aggregation of Charged Platelets in Electrolyte Solutions: A Coarse-Graining Approach.
(
- Contribution to journal › Article
-
Mark
Effect of patchwise slip on fluid flow
(
- Contribution to journal › Article