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- 2011
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Mark
A unified treatment of polar solvation using electrostatic fluctuations
(
- Contribution to journal › Article
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Mark
C-S-H/solution interface: Experimental and Monte Carlo studies
(
- Contribution to journal › Article
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Mark
Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration
(
- Contribution to journal › Article
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Mark
Isocyanide in Biochemistry? A Theoretical Investigation of the Electronic Effects and Energetics of Cyanide Ligand Protonation in [FeFe]-Hydrogenases
(
- Contribution to journal › Article
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Mark
Dipolar Order in Molecular Fluids: II. Molecular Influence
(
- Contribution to journal › Article
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Mark
MM/GBSA and LIE estimates of host-guest affinities: dependence on charges and solvation model.
(
- Contribution to journal › Article
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Mark
A classical density functional theory of ionic liquids.
(
- Contribution to journal › Article
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Mark
Calculation of the Molecular and Atomic Properties of Selected Anions in Water.
(
- Contribution to journal › Article
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Mark
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.
(
- Contribution to journal › Article
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Mark
Dipolar Order in Molecular Fluids: I. Toward an Understanding
(
- Contribution to journal › Article
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Mark
Mechanistic and Physiological Implications of the Interplay among Iron-Sulfur Clusters in [FeFe]-Hydrogenases. A QM/MM Perspective
(
- Contribution to journal › Article
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Mark
Orientational Dependence of the Affinity of Guanidinium Ions to the Water Surface
(
- Contribution to journal › Article
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Mark
Some comments and corrections regarding the calculation of electrostatic potential derivatives using the Ewald summation technique
(
- Contribution to journal › Article
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Mark
Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation.
(
- Contribution to journal › Article
-
Mark
Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study
(
- Contribution to journal › Article
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Mark
Classical van der Waals interactions between spherical bodies of dipolar fluid
(
- Contribution to journal › Article
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Mark
Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?
(
- Contribution to journal › Article
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Mark
Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies
(
- Contribution to journal › Article
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Mark
Anisotropic electric fluctuations in polar liquids under spherical confinement
(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Mark
Equation of State of Colloidal Dispersions.
(
- Contribution to journal › Article
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Mark
Conformational Dependence of Isotropic Polarizabilities
(
- Contribution to journal › Article
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Mark
Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures
(
- Contribution to journal › Article
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Mark
The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators
(
- Contribution to journal › Article
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Mark
On the Convergence of QM/MM Energies
(
- Contribution to journal › Article
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Mark
Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA.
(
- Contribution to journal › Article
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Mark
Dressed counterions: Polyvalent and monovalent ions at charged dielectric interfaces
(
- Contribution to journal › Article
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Mark
Arguments for a narrow species concept in Rubus sect. Corylifolii
(
- Contribution to journal › Article
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Mark
Structural Anisotropy in Polar Fluids Subjected to Periodic Boundary Conditions
(
- Contribution to journal › Article
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Mark
How to Select Active Space for Multiconfigurational Quantum Chemistry?
(
- Contribution to journal › Article
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Mark
Fast Generation of Broken-Symmetry States in a Large System Including Multiple Iron-Sulfur Assemblies: Investigation of QM/MM Energies, Clusters Charges, and Spin Populations
(
- Contribution to journal › Article
-
Mark
Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings
(
- Contribution to journal › Article
-
Mark
Investigation at Residue Level of the Early Steps during the Assembly of Two Proteins into Supramolecular Objects
(
- Contribution to journal › Article
-
Mark
Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.
(
- Contribution to journal › Article
-
Mark
Comparison of Methods to Obtain Force-Field Parameters for Metal Sites
(
- Contribution to journal › Article
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Mark
Structure and Phase Behavior of Protein Solutions
2011)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Simulations of Simple Fluids and Surface Forces
2011)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Probing the transition from hydrophilic to hydrophobic solvation with atomic scale resolution
(
- Contribution to journal › Article
- 2010
-
Mark
Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases.
(
- Contribution to journal › Article
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Mark
Utilizing high performance computing for chemistry: parallel computational chemistry
(
- Contribution to journal › Article
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Mark
Functionally Relevant Interplay between the Fe(4)S(4) Cluster and CN(-) Ligands in the Active Site of [FeFe]-Hydrogenases.
(
- Contribution to journal › Article
-
Mark
A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability.
(
- Contribution to journal › Article
-
Mark
How to obtain statistically converged MM/GBSA results.
(
- Contribution to journal › Article
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Mark
On the mechanism of dissolution of cellulose
(
- Contribution to journal › Article
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Mark
Molecular evidence of stereo-specific lactoferrin dimers in solution.
(
- Contribution to journal › Article
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Mark
Infrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds.
(
- Contribution to journal › Article
-
Mark
Dielectric Interpretation of Specificity of Ion Pairing in Water
(
- Contribution to journal › Article
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Mark
Electronic structure and chemical bonding in W-2 molecule
(
- Contribution to journal › Article
-
Mark
An MM/3D-RISM approach for ligand binding affinities.
(
- Contribution to journal › Article
-
Mark
Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method.
(
- Contribution to journal › Article
-
Mark
The effect of polycations on early cement paste
(
- Contribution to journal › Article
-
Mark
Estimates of ligand-binding affinities supported by quantum mechanical methods.
(
- Contribution to journal › Article
-
Mark
Software News and Update MOLCAS 7: The Next Generation
(
- Contribution to journal › Scientific review
-
Mark
An exact calculation of the van der Waals interaction between two spheres of classical dipolar fluid.
(
- Contribution to journal › Article
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Mark
Differential Capacitance of Room Temperature Ionic Liquids: The Role of Dispersion Forces
(
- Contribution to journal › Article
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Mark
Electrostatic Chameleons in Biological Systems.
(
- Contribution to journal › Article
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Mark
Quantum refinement of [FeFe] hydrogenase indicates a dithiomethylamine ligand
(
- Contribution to journal › Article
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Mark
Reversal of Hofmeister Ordering for Pairing of NH4+ vs Alkylated Ammonium Cations with Halide Anions in Water
(
- Contribution to journal › Article
-
Mark
Color-Modulation of firefly luciferin-luciferase system investigated by theoretical approach
(
- Contribution to journal › Published meeting abstract
-
Mark
Two-center potential correlations and its use to determine effective ion-ion interactions and dielectric permittivities in dipolar solvents
(
- Contribution to journal › Article
-
Mark
Depletion interaction between spheres in an ideal equilibrium polymer fluid: Exact asymptotic results
(
- Contribution to journal › Article
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Mark
A five-coordinate [2Fe-2S] cluster.
(
- Contribution to journal › Article
-
Mark
Bulk simulation of polar liquids in spherical symmetry.
(
- Contribution to journal › Article
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Mark
Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies
(
- Contribution to journal › Article
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Mark
Bonding Trends in Molecular Compounds of Lanthanides: The Double-Bonded Carbene Cations LnCH(2) (+) (Ln=Sc, Y, La-Lu).
(
- Contribution to journal › Article
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Mark
On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium Compounds
(
- Contribution to journal › Article
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Mark
Ca/Na Montmorillonite: Structure, Forces and Swelling Properties.
(
- Contribution to journal › Article
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Mark
Multireference calculations on the chemical origin and mechanism of firefly bioluminescence
(
- Contribution to journal › Published meeting abstract
-
Mark
CrRb: A molecule with large magnetic and electric dipole moments
(
- Contribution to journal › Article
-
Mark
Fast Proton Titration Scheme for Multiscale Modeling of Protein Solutions
(
- Contribution to journal › Article
-
Mark
Nonpolar Solvation Free Energies of Protein-Ligand Complexes
(
- Contribution to journal › Article
-
Mark
Basis set representation of the electron density at an atomic nucleus
(
- Contribution to journal › Article
-
Mark
Simulations of high-dielectric Stockmayer fluids in hyperspherical geometry.
(
- Contribution to journal › Article
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Mark
Dressed counterions: Strong electrostatic coupling in the presence of salt
(
- Contribution to journal › Article
-
Mark
Starting-Condition Dependence of Order Parameters Derived from Molecular Dynamics Simulations
(
- Contribution to journal › Article
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Mark
Limitations of the Derjaguin approximation and the Lorentz-Berthelot mixing rule.
(
- Contribution to journal › Article
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Mark
A combined computational and experimental investigation of the [2Fe-2S] cluster in biotin synthase
(
- Contribution to journal › Article
-
Mark
Genetic analysis shows that Rubus vikensis is a distinct species with a disjunct distribution
(
- Contribution to journal › Article
-
Mark
Retardation effects breaking long-range orientational ordering in dipolar fluids.
(
- Contribution to journal › Article
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Mark
Ligand affinities estimated by quantum chemical calculations
(
- Contribution to journal › Article
-
Mark
Rubus sordirosanthus in Halland, southwest Sweden
(
- Contribution to journal › Article
-
Mark
Calculations of accurate energies in proteins with QM/MM methods
2010)(
- Thesis › Doctoral thesis (compilation)
-
Mark
The solvent shell structure of aqueous iodide : X-ray absorption spectroscopy and classical, hybrid QM/MM and full quantum molecular dynamics simulations
(
- Contribution to journal › Article
-
Mark
L-edge XANES analysis of photoexcited metal complexes in solution
(
- Contribution to journal › Article
- 2009
-
Mark
The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals
(
- Contribution to journal › Article
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Mark
Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
(
- Contribution to journal › Article
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Mark
Which functional groups of the molybdopterin ligand should be considered when modeling the active sites of the molybdenum and tungsten cofactors? A density functional theory study.
(
- Contribution to journal › Article
-
Mark
Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach
(
- Contribution to journal › Article
-
Mark
Efficient solution of the self-consistent field theory for block copolymer fluids displaying Schulz-Flory polydispersity
(
- Contribution to journal › Article
-
Mark
Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde
(
- Contribution to journal › Article
-
Mark
On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution.
(
- Contribution to journal › Article
-
Mark
Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3.
(
- Contribution to journal › Article
-
Mark
Studies of Ferric Heme Proteins with Highly Anisotropic/Highly Axial Low Spin (S=1/2) Electron Paramagnetic Resonance Signals with bis-Histidine and Histidine-Methionine Axial Iron Coordination
(
- Contribution to journal › Scientific review
-
Mark
Nonionic polymers and surfactants: Temperature anomalies revisited
(
- Contribution to journal › Article
-
Mark
Interactions between Surfaces in Polydisperse Semiflexible Polymer Solutions
(
- Contribution to journal › Article
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Mark
Covalent vs Electrostatic Interactions in Rare Earth Systems: A Comparative Study of U(III), U(IV), and U(V) and Nd(III) Bonding Properties by DFT and CAS-PT2 Approaches (dagger).
2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(52). p.14760-14765(
- Contribution to journal › Article
-
Mark
Role of Electronic Curve Crossing of Benzene S-1 State in the Photodissociation of Aryl Halides, Effect of Fluorination: RASSI-SO MS-CASPT2 Study
(
- Contribution to journal › Article
-
Mark
An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene
(
- Contribution to journal › Article
-
Mark
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
(
- Contribution to journal › Article
-
Mark
Colloidal interactions in thermal and athermal polymer solutions: The Derjaguin approximation, and exact results for mono- and polydisperse ideal chains
(
- Contribution to journal › Article
-
Mark
Long-Ranged Attractive Forces Induced by Adsorbed Dendrimers: Direct Force Measurements and Computer Simulations
(
- Contribution to journal › Article