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- 2009
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Mark
Density functional theories of surface interactions in salt solutions
(
- Contribution to journal › Article
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Mark
Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization
(
- Contribution to journal › Article
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Mark
Calculation of Protein-Ligand Interaction Energies by a Fragmentation Approach Combining High-Level Quantum Chemistry with Classical Many-Body Effects
(
- Contribution to journal › Article
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Mark
How accurate are continuum solvation models for drug-like molecules?
(
- Contribution to journal › Article
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Mark
Do quantum mechanical energies calculated for small models of protein-active sites converge?
(
- Contribution to journal › Article
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Mark
Analysing the chromium-chromium multiple bonds using multiconfigurational quantum chemistry
(
- Contribution to journal › Article
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Mark
A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone: Substitution effects and charge-transfer induced electron excitation
(
- Contribution to journal › Article
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Mark
Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods.
(
- Contribution to journal › Article
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Mark
Cobalamins uncovered by modern electronic structure calculations
(
- Contribution to journal › Scientific review
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Mark
Enhanced Protein Steering: Cooperative Electrostatic and van der Waals Forces in Antigen-Antibody Complexes.
(
- Contribution to journal › Article
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Mark
Association and electrostatic steering of alpha-lactalbumin-lysozyme heterodimers
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- Contribution to journal › Article
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Mark
Polyelectrolyte-protein complexation driven by charge regulation
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- Contribution to journal › Article
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Mark
Nondielectric long-range solvation of polar liquids in cubic symmetry
(
- Contribution to journal › Article
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Mark
Simulations of latex particles immersed in dendrimer solutions.
(
- Contribution to journal › Article
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Mark
Ion-Ion Correlation and Charge Reversal at Titrating Solid Interfaces
(
- Contribution to journal › Article
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Mark
Phase Behavior in Suspensions of Highly Charged Colloids.
(
- Contribution to journal › Article
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Mark
How Accurate Can a Force Field Become? A Polarizable Multipole Model Combined with Fragment-wise Quantum-Mechanical Calculations
(
- Contribution to journal › Article
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Mark
Theoretical study of the chemiluminescent decomposition of dioxetanone.
(
- Contribution to journal › Article
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Mark
An improved method to predict the entropy term with the MM/PBSA approach.
(
- Contribution to journal › Article
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Mark
Experimental and Theoretical Investigation of Simple Terminal Group 6 Arsenide As MF3 Molecules
2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(21). p.6064-6069(
- Contribution to journal › Article
-
Mark
On the coupling of intermolecular polarization and repulsion through pseudo-potentials
(
- Contribution to journal › Article
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Mark
Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model
(
- Contribution to journal › Article
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Mark
Density fitting with auxiliary basis sets from Cholesky decompositions
(
- Contribution to journal › Article
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Mark
Conformational dependence of charges in protein simulations
(
- Contribution to journal › Article
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Mark
Electronic structure and chemical bonding in the ground states of Tc-2 and Re-2
(
- Contribution to journal › Article
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Mark
As UF3 Molecule with a Weak Triple Bond to Uranium
(
- Contribution to journal › Article
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Mark
Systematic truncation of the virtual space in multiconfigurational perturbation theory
(
- Contribution to journal › Article
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Mark
Electric multipole moment fluctuations in polar liquids.
(
- Contribution to journal › Article
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Mark
Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities
(
- Contribution to journal › Article
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Mark
Quantum mechanical/molecular mechanical (QM/MM) methods and applications in bioinorganic chemistry
2009) p.33-42(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
A first-principles approach to protein–ligand interaction
2009)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Rubus sect. Corylifolii in the province of Halland, SW Sweden
(
- Contribution to journal › Article
-
Mark
Isotope effects in the reactions of chloroform isotopologues with Cl, OH, and OD
(
- Contribution to journal › Article
-
Mark
Ion binding to biomolecules
2009) p.217-230(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2008
-
Mark
A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties.
(
- Contribution to journal › Article
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Mark
The Influence of X-Rays on the Structural Studies of Peroxide-Derived Myoglobin Intermediates
(
- Contribution to journal › Scientific review
-
Mark
A DFT investigation on structural and redox properties of a synthetic Fe6S6 assembly closely related to the [FeFe]-hydrogenases active site
(
- Contribution to journal › Article
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Mark
Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds
(
- Contribution to journal › Article
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Mark
Interaction of Nanometric Clay Platelets
(
- Contribution to journal › Article
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Mark
Ion-ion correlation attraction in a molecular solvent.
(
- Contribution to journal › Article
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Mark
Exact density functional theory for ideal polymer fluids with nearest neighbor bonding constraints
(
- Contribution to journal › Article
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Mark
Weak- and strong-coupling electrostatic interactions between asymmetrically charged planar surfaces
(
- Contribution to journal › Article
-
Mark
Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations
(
- Contribution to journal › Article
-
Mark
On the accuracy of density functional theory to predict shifts in nuclear magnetic resonance shielding constants due to hydrogen bonding
(
- Contribution to journal › Article
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Mark
On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution.
(
- Contribution to journal › Article
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Mark
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO(2) and Cu(2)O(2) systems.
(
- Contribution to journal › Article
-
Mark
Block polyelectrolytes and colloidal stability.
(
- Contribution to journal › Article
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Mark
Transition-state docking of flunitrazepam and progesterone in cytochrome P450
(
- Contribution to journal › Article
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Mark
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
(
- Contribution to journal › Article
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Mark
Analytic derivatives for the Cholesky representation of the two-electron integrals.
(
- Contribution to journal › Article
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Mark
Theoretical pressure and dielectric second virial coefficients of CO-Ar
(
- Contribution to journal › Article
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Mark
Linear scaling multireference singles and doubles configuration interaction.
(
- Contribution to journal › Article
-
Mark
Density functional theory for polymer fluids with molecular weight polydispersity
(
- Contribution to journal › Article
-
Mark
Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
(
- Contribution to journal › Article
-
Mark
Secondary bonding interactions in biomimetic [2Fe-2S] clusters
(
- Contribution to journal › Article
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Mark
PHYS 611-Macroconfiguration based approach for heavy element compounds: Implementation of relativistic generalized van Vleck perturbation theory (GVVPT3)
2008) 235th American-Chemical-Society National Meeting In Abstracts of Papers of the American Chemical Society 235. p.611-611(
- Contribution to journal › Published meeting abstract
-
Mark
QM/MM-PBSA method to estimate free energies for reactions in proteins
(
- Contribution to journal › Article
-
Mark
Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(50). p.13058-13065(
- Contribution to journal › Article
-
Mark
Proceedings of the 7th Liquid Matter Conference (Lund, Sweden, 27 June-1 July 2008) PREFACE
(
- Contribution to journal › Debate/Note/Editorial
-
Mark
Effects of different boundary conditions on the long-range structure of polar liquids
(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
-
Mark
New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(45). p.11431-11435(
- Contribution to journal › Article
-
Mark
Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole
(
- Contribution to journal › Article
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Mark
Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.
(
- Contribution to journal › Article
-
Mark
PHYS 142-Cholesky decomposition in computational chemistry
2008) 235th American-Chemical-Society National Meeting In Abstracts of Papers of the American Chemical Society 235. p.142-142(
- Contribution to journal › Published meeting abstract
-
Mark
The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)
(
- Contribution to journal › Article
-
Mark
Mapping the d-d Excited-State Manifolds of Transition Metal beta-Diiminato-Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(50). p.12792-12798(
- Contribution to journal › Article
-
Mark
Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants
(
- Contribution to journal › Article
-
Mark
Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles
(
- Contribution to journal › Article
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Mark
Like-charge attraction in a slit system: pressure components for the primitive model and molecular solvent simulations
(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Mark
A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(35). p.8030-8037(
- Contribution to journal › Article
-
Mark
Simulating equilibrium surface forces in polymer solutions using a canonical grid method
(
- Contribution to journal › Article
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Mark
Protonation of the proximal histidine ligand in heme peroxidases.
(
- Contribution to journal › Article
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Mark
Simulations of surface forces in polyelectrolyte solutions.
(
- Contribution to journal › Article
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Mark
Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation
(
- Contribution to journal › Article
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Mark
Induction correction model for rotation of two or three dihedral angles.
(
- Contribution to journal › Article
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Mark
Variation of polarizability in the [4n+2] annulene series: from [22]- to [66]-annulene
(
- Contribution to journal › Article
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Mark
Ab initio investigation on the chemical origin of the firefly bioluminescence
(
- Contribution to journal › Article
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Mark
FAUNUS: An object oriented framework for molecular simulation
(
- Contribution to journal › Article
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Mark
An intramolecular induction correction model of the molecular dipole moment.
(
- Contribution to journal › Article
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Mark
Vibrational Contributions to Indirect Spin-Spin Coupling Constants Calculated via Variational Anharmonic Approaches.
(
- Contribution to journal › Article
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Mark
A theoretical study of the binding and electronic spectrum of the Mo-2 molecule
(
- Contribution to journal › Article
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Mark
Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: Implementation and applications
(
- Contribution to journal › Article
-
Mark
Sulfoxide, sulfur, and nitrogen oxidation and dealkylation by cytochrome P450
(
- Contribution to journal › Article
-
Mark
Ion specific protein assembly and hydrophobic surface forces
(
- Contribution to journal › Article
-
Mark
Polymer Mediated Surface Forces
2008)(
- Thesis › Doctoral thesis (monograph)
-
Mark
Development and Application of a First Principle Molecular Model for Solvent Effects
2008)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Accuracy of typical approximations in classical models of intermolecular polarization
(
- Contribution to journal › Article
-
Mark
A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands
2008) p.27-56(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Model simulations of the adsorption of statherin to solid surfaces : Effects of surface charge and hydrophobicity
(
- Contribution to journal › Article
-
Mark
Patchy proteins, anions and the Hofmeister series
(
- Contribution to journal › Article
-
Mark
Specific ion binding to macromolecules : Effects of hydrophobicity and ion pairing
(
- Contribution to journal › Article
- 2007
-
Mark
Multiconfigurational quantum chemical methods for molecular systems containing actinides
(
- Contribution to journal › Scientific review
-
Mark
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
(
- Contribution to journal › Article
-
Mark
Many-body polarization, a cause of asymmetric solvation of ions and quadrupoles
(
- Contribution to journal › Article
-
Mark
A simple correlation-corrected theory of systems described by screened Coulomb interactions
(
- Contribution to journal › Article
-
Mark
Performance of density functionals for first row transition metal systems
(
- Contribution to journal › Article
-
Mark
Structural insights into the active-ready form of [FeFe]-Hydrogenase and mechanistic details of its inhibition by carbon monoxide
(
- Contribution to journal › Article
-
Mark
Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations
(
- Contribution to journal › Article
-
Mark
A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases
(
- Contribution to journal › Article
-
Mark
Theoretical predictions of the coordination of water to the polar headgroup of dimethyldodecylamine-N-oxide
(
- Contribution to journal › Article