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- 2020
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Mark
The DIRAC code for relativistic molecular calculations
(
- Contribution to journal › Article
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Mark
Quantum refinement with multiple conformations : Application to the P-cluster in nitrogenase
(
- Contribution to journal › Article
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Mark
A Stable Homoleptic Organometallic Iron(IV) Complex
(
- Contribution to journal › Article
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Mark
Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I
(
- Contribution to journal › Article
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Mark
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
(
- Contribution to journal › Article
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Mark
What Is the Structure of the E4 Intermediate in Nitrogenase?
(
- Contribution to journal › Article
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Mark
Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
(
- Contribution to journal › Article
- 2019
-
Mark
Dispersion forces in inhomogeneous planarly layered media : A one-dimensional model for effective polarizabilities
(
- Contribution to journal › Article
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Mark
Influence of Triplet Surface Properties on Excited-State Deactivation of Expanded Cage Bis(tridentate)Ruthenium(II) Complexes
(
- Contribution to journal › Article
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Mark
The structure and radiative lifetimes of negative ions homologous to N-
(
- Contribution to journal › Article
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Mark
Structure and Energetics of Ligand–Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides : Insight into Solvation Effects and Multipolar Interactions
(
- Contribution to journal › Article
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Mark
Band-selective dynamics in charge-transfer excited iron carbene complexes
(
- Contribution to journal › Article
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Mark
Experimental and theoretical gas phase electronic structure study of tetrakis(dimethylamino) complexes of Ti(IV) and Hf(IV)
(
- Contribution to journal › Article
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Mark
Spectroscopy of kaonic atoms at DAFNE and J-PARC
2019) 15th International Workshop on Meson Physics, MESON 2018(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Mark
Structure and spectrum of the hydrated electron. A combined quantum chemical statistical mechanical simulation
(
- Contribution to journal › Article
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Mark
Modelling the precipitating non-aqueous CO2 capture system AMP-NMP, using the unsymmetric electrolyte NRTL
(
- Contribution to journal › Article
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Mark
Tracing charge transfer in argon dimers by XUV-pump IR-probe experiments at FLASH
(
- Contribution to journal › Article
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Mark
Visualizing the coordination-spheres of photoexcited transition metal complexes with ultrafast hard X-rays
(
- Contribution to journal › Article
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Mark
Dynamical Oligomerisation of Histidine Rich Intrinsically Disordered ProteinS Is Regulated through Zinc-Histidine Interactions
(
- Contribution to journal › Article
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Mark
QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase
(
- Contribution to journal › Article
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Mark
Evaluation of the Tactoid Formation in Clay Systems
2019)(
- Thesis › Licentiate thesis
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Mark
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
(
- Contribution to journal › Article
-
Mark
Theoretical studies of protein-ligand binding
2019)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Temperature Dependence of Intrinsically Disordered Proteins in Simulations : What are We Missing?
(
- Contribution to journal › Article
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Mark
Assessing self-association of intrinsically disordered proteins by coarse-grained simulations and SAXS
2019)(
- Thesis › Licentiate thesis
-
Mark
Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime
(
- Contribution to journal › Article
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Mark
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases
(
- Contribution to journal › Article
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Mark
Evaluating Models of Varying Complexity of Crowded Intrinsically Disordered Protein Solutions against SAXS
(
- Contribution to journal › Article
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Mark
Pyridine-cyanoanthracene bonded exciplex
2019) International Conference of Computational Methods in Sciences and Engineering 2019, ICCMSE 2019 In AIP Conference Proceedings 2186.(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
-
Mark
Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale
(
- Contribution to journal › Article
-
Mark
Two aspects of simulating disorder
2019)(
- Thesis › Licentiate thesis
-
Mark
Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement
(
- Contribution to journal › Article
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Mark
Why does sulfite reductase employ siroheme?
(
- Contribution to journal › Article
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Mark
Bridging the gap between computational chemistry and macromolecular crystallography
2019)(
- Thesis › Doctoral thesis (compilation)
-
Mark
OpenMolcas : From Source Code to Insight
(
- Contribution to journal › Scientific review
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Mark
Excited State Dynamics of Bistridentate and Trisbidentate RuII Complexes of Quinoline-Pyrazole Ligands
(
- Contribution to journal › Article
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Mark
Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations
(
- Contribution to journal › Article
-
Mark
QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I
(
- Contribution to journal › Article
- 2018
-
Mark
Generalized van der Waals Theory of Molecular Fluids in Bulk and at Surfaces
2018)(
- Book/Report › Book
-
Mark
Molecular mechanism of lytic polysaccharide monooxygenases
(
- Contribution to journal › Article
-
Mark
Assessing the stability of free-energy perturbation calculations by performing variations in the method
(
- Contribution to journal › Article
-
Mark
Utilizing Coarse-Grained Modeling and Monte Carlo Simulations to Evaluate the Conformational Ensemble of Intrinsically Disordered Proteins and Regions
(
- Contribution to journal › Article
-
Mark
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
(
- Contribution to journal › Article
-
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
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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
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Mark
Influence of Quantum Interference on the Thermoelectric Properties of Molecular Junctions
(
- Contribution to journal › Article
-
Mark
Arginine "magic" : Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides
(
- Contribution to journal › Article
-
Mark
Specific Cation Effects on SCN– in Bulk Solution and at the Air−Water Interface
(
- Contribution to journal › Article