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- 2024
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Mark
C-H Bond Oxidation by MnIV-Oxo Complexes : Hydrogen-Atom Tunneling and Multistate Reactivity
(
- Contribution to journal › Article
-
Mark
Collective wavefunction of Yrast states in 50Cr
(
- Contribution to journal › Article
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Mark
Convergence criteria for single-step free-energy calculations : the relation between the Π bias measure and the sample variance
2024) In Chemical Science(
- Contribution to journal › Article
-
Mark
Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
(
- Contribution to journal › Article
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Mark
Aβ Oligomer Dissociation Is Catalyzed by Fibril Surfaces
2024) In ACS Chemical Neuroscience(
- Contribution to journal › Article
-
Mark
Proton Transfer Kinetics in Histidine Side Chains Determined by pH-Dependent Multi-Nuclear NMR Relaxation
(
- Contribution to journal › Article
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Mark
Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins
(
- Contribution to journal › Article
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Mark
Translocation of Antimicrobial Peptides across Model Membranes : The Role of Peptide Chain Length
(
- Contribution to journal › Article
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Mark
Exploring the Functional Landscape of the p53 Regulatory Domain : The Stabilizing Role of Post-Translational Modifications
(
- Contribution to journal › Article
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Mark
H2 formation from the E2–E4 states of nitrogenase
(
- Contribution to journal › Article
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Mark
Excited-state dynamics of 4-hydroxyisoindoline-1,3-dione and its derivative as fluorescent probes
(
- Contribution to journal › Article
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Mark
Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
(
- Contribution to journal › Article
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Mark
Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation
(
- Contribution to journal › Article
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Mark
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
(
- Contribution to journal › Article
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Mark
Nonadiabatic Charge Transfer within Photoexcited Nickel Porphyrins
(
- Contribution to journal › Article
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Mark
QM/MM study of the catalytic reaction of aphid myrosinase
(
- Contribution to journal › Article
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Mark
Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
(
- Contribution to journal › Article
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Mark
Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
(
- Contribution to journal › Article
-
Mark
Modeling Photofunctional Transition Metal Complexes
2024)(
- Thesis › Doctoral thesis (compilation)
-
Mark
How Rigidity and Conjugation of Bidentate Ligands Affect the Geometry and Photophysics of Iron N-Heterocyclic Complexes : A Comparative Study
(
- Contribution to journal › Article
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Mark
Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
(
- Contribution to journal › Article
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Mark
Cluster Formation Induced by Local Dielectric Saturation in Restricted Primitive Model Electrolytes
(
- Contribution to journal › Article
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Mark
Perspective: multi-configurational methods in bio-inorganic chemistry
(
- Contribution to journal › Scientific review
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Mark
Using Iron L-Edge and Nitrogen K-Edge X-ray Absorption Spectroscopy to Improve the Understanding of the Electronic Structure of Iron Carbene Complexes
(
- Contribution to journal › Article
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Mark
QM/MM Studies of Nitrogenase
2024)(
- Thesis › Doctoral thesis (compilation)
-
Mark
An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes
(
- Contribution to journal › Article
-
Mark
Charge photogeneration dynamics in non-fullerene polymer solar cells with fluorinated and non-fluorinated acceptors
(
- Contribution to journal › Article
-
Mark
A multi-scale numerical approach to study monoclonal antibodies in solution
(
- Contribution to journal › Article
- 2023
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Mark
Electrostatic interactions control the adsorption of extracellular vesicles onto supported lipid bilayers
(
- Contribution to journal › Article
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Mark
Molecular rearrangement of bicyclic peroxy radicals is a key route to aerosol from aromatics
(
- Contribution to journal › Article
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Mark
Direct Determination of the Rate of Intersystem Crossing in a Near-IR Luminescent Cr(III) Triazolyl Complex
(
- Contribution to journal › Article
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Mark
Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
(
- Contribution to journal › Article
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Mark
Solvent-Dependent Structural Dynamics in the Ultrafast Photodissociation Reaction of Triiodide Observed with Time-Resolved X-ray Solution Scattering
(
- Contribution to journal › Article
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Mark
Optimization of Chemical Bonding through Defect Formation and Ordering-The Case of Mg7Pt4Ge4
(
- Contribution to journal › Article
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Mark
Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
(
- Contribution to journal › Article
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Mark
Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
(
- Contribution to journal › Article
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Mark
Synthesis of phosphine derivatives of [Fe2(CO)6(μ-sdt)] (sdt = SCH2SCH2S) and investigation of their proton reduction capabilities
(
- Contribution to journal › Article
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Mark
Non-Hermitian Hamiltonians for linear and nonlinear optical response : A model for plexcitons
(
- Contribution to journal › Article
-
Mark
Ground State Configurations and Metastable Phases of Charged Linear Rods
(
- Contribution to journal › Article
-
Mark
Computational Studies of Metalloenzymes
2023)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Theory of nuclear motion in RABBITT spectra
(
- Contribution to journal › Article
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Mark
Competing dynamics of intramolecular deactivation and bimolecular charge transfer processes in luminescent Fe(iii) N-heterocyclic carbene complexes
(
- Contribution to journal › Article
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Mark
N2 binding to the E0–E4 states of nitrogenase
(
- Contribution to journal › Article
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Mark
Using Cluster Theory to Calculate the Experimental Structure Factors of Antibody Solutions
(
- Contribution to journal › Article
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Mark
Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
(
- Contribution to journal › Article
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Mark
MultiPsi : A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
(
- Contribution to journal › Article
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Mark
Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
(
- Contribution to journal › Article
-
Mark
Free-energy studies of ligand-binding affinities
2023)(
- Thesis › Doctoral thesis (compilation)
-
Mark
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
(
- Contribution to journal › Article
-
Mark
From dilute to concentrated solutions of intrinsically disordered proteins : Interpretation and analysis of collected data
(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Histidine oxidation in lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
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Mark
First-principles study of luminescence and electronic properties of Ce-doped Y2SiO5
(
- Contribution to journal › Article
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Mark
An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
(
- Contribution to journal › Article
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Mark
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
(
- Contribution to journal › Article
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Mark
The Role of Energy Offsets on Charge Photogeneration Dynamics in Y-Series Molecules-Based Polymer Solar Cells
(
- Contribution to journal › Article
-
Mark
Enhanced Understanding of Structure-Function Relationships for Oxomanganese(IV) Complexes
(
- Contribution to journal › Article
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Mark
Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
(
- Contribution to journal › Article
-
Mark
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
(
- Contribution to journal › Article
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Mark
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
(
- Contribution to journal › Article
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Mark
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
(
- Contribution to journal › Article
-
Mark
Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
(
- Contribution to journal › Article
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Mark
First-Row d6 Metal Complex Enables Photon Upconversion and Initiates Blue Light-Dependent Polymerization with Red Light
(
- Contribution to journal › Article
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Mark
Salt Effects on Caffeine across Concentration Regimes
(
- Contribution to journal › Article
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Mark
Tuning perovskite nanocrystal superlattices for superradiance in the presence of disorder
(
- Contribution to journal › Article
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Mark
A numerical study on orientational arrest and size segregation of dense particle flows using discrete element modeling
2023)(
- Thesis › Licentiate thesis
-
Mark
Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics
(
- Contribution to journal › Article
-
Mark
Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
(
- Contribution to journal › Article
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Mark
Exploring the effect of electric field on charge-transfer states at non-fullerene D/A interface
(
- Contribution to journal › Article
-
Mark
Two-body dissociation of isoxazole following double photoionization - an experimental PEPIPICO and theoretical DFT and MP2 study
(
- Contribution to journal › Article
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Mark
Control of spin polarization through recollisions
(
- Contribution to journal › Article
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Mark
Characterizing the multi-dimensional reaction dynamics of dihalomethanes using XUV-induced Coulomb explosion imaging
(
- Contribution to journal › Article
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Mark
Beyond-Mean-Field with an Effective Hamiltonian Mapped from an Energy Density Functional
2023) 28th International Nuclear Physics Conference, INPC 2022 In Journal of Physics: Conference Series 2586.(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
-
Mark
Ligand-centered to metal-centered activation of a Rh(iii) photosensitizer revealed by ab initio molecular dynamics simulations
(
- Contribution to journal › Article
-
Mark
Electrical Conductance and Thermopower of β-Substituted Porphyrin Molecular Junctions─Synthesis and Transport
(
- Contribution to journal › Article
- 2022
-
Mark
Combining crystallography with quantum mechanics
(
- Contribution to journal › Scientific review
-
Mark
Electron transport via tyrosine-doped oligo-alanine peptide junctions : role of charges and hydrogen bonding
(
- Contribution to journal › Article
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Mark
How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H2-evolving Mo oxides/sulphides as case studies
(
- Contribution to journal › Article
-
Mark
Modeling difference x-ray scattering observations from an integral membrane protein within a detergent micelle
(
- Contribution to journal › Article
-
Mark
Aggregation of gluten proteins - from wheat seed biology to hydrogels : Scientific modelling based primarily on Monte-Carlo and HPLC methods
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Towards a multiconfigurational description of the electronic structure in solids
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand
(
- Contribution to journal › Article
-
Mark
Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments
(
- Contribution to journal › Article
-
Mark
From dilute to concentrated solutions of intrinsically disordered proteins: Sample preparation and data collection
(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Molecular dynamics simulations and solid-state nuclear magnetic resonance spectroscopy measurements of C–H bond order parameters and effective correlation times in a POPC-GM3 bilayer
(
- Contribution to journal › Article
-
Mark
Extending relativistic linear response theory to address solvent effects
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase
(
- Contribution to journal › Article
-
Mark
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
(
- Contribution to journal › Article
-
Mark
A modified Jarzynski free-energy estimator to eliminate non-conservative forces and its application in nanoparticle-membrane interactions
(
- Contribution to journal › Article
-
Mark
Anion-cation contrast of small molecule solvation in salt solutions
(
- Contribution to journal › Article
-
Mark
Polymer-Mediated Interactions and Phase Behaviour of Polymer-Particle Dispersions
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Assessing the structural and dynamical properties of concentrated solutions of the disordered proteins Histatin 5 and its tandem repeat
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Periodic corner holes on the Si(111)-7×7 surface can trap silver atoms
(
- Contribution to journal › Article
-
Mark
Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
(
- Contribution to journal › Article
-
Mark
Electronic polarization effects on membrane translocation of anti-cancer drugs
(
- Contribution to journal › Article
-
Mark
Nuclear spectra from low-energy interactions
(
- Contribution to journal › Article
-
Mark
Resonant inelastic soft x-ray scattering on LaPt2Si2
(
- Contribution to journal › Article
-
Mark
Computational protein crystallography : How to get the most out of your data
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Interfacial behaviours of ionic fluids : Theory and simulations
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Modeling of inorganic ions in aqueous solution
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Benchmarking ANO-R basis set for multiconfigurational calculations
(
- Contribution to journal › Article
-
Mark
Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
(
- Contribution to journal › Article
-
Mark
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
(
- Contribution to journal › Article
-
Mark
Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
(
- Contribution to journal › Article
-
Mark
A program system for self-consistent embedded potentials for ionic crystals
(
- Contribution to journal › Article
-
Mark
Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins
(
- Contribution to journal › Article
-
Mark
Structure of an Ultrathin Oxide on Pt3Sn(111) Solved by Machine Learning Enhanced Global Optimization**
(
- Contribution to journal › Article
-
Mark
Coherent acoustic phonon oscillations and transient critical point parameters of Ge from femtosecond pump‐probe ellipsometry
(
- Contribution to journal › Article
-
Mark
Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
(
- Contribution to journal › Article
-
Mark
Photophysical Integrity of the Iron(III) Scorpionate Framework in Iron(III)-NHC Complexes with Long-Lived 2LMCT Excited States
(
- Contribution to journal › Article
-
Mark
The origin of enhanced O2+ production from photoionized CO2 clusters
2022) In Communications Chemistry(
- Contribution to journal › Article
-
Mark
New relativistic quantum chemical methods for understanding light-induced therapeutics
(
- Contribution to journal › Scientific review
-
Mark
Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
(
- Contribution to journal › Article
- 2021
-
Mark
Photofunctionality of iron(III) N-heterocyclic carbenes and related d5 transition metal complexes
(
- Contribution to journal › Scientific review
-
Mark
Integrated bioelectronic proton-gated logic elements utilizing nanoscale patterned Nafion
(
- Contribution to journal › Article
-
Mark
Deep learning for inverse problems in quantum mechanics
(
- Contribution to journal › Article
-
Mark
Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands
(
- Contribution to journal › Article
-
Mark
The effect of multisite phosphorylation on the conformational properties of intrinsically disordered proteins
(
- Contribution to journal › Article
-
Mark
QM/MM study of the binding of H2 to MoCu CO dehydrogenase : development and applications of improved H2 van der Waals parameters
(
- Contribution to journal › Article
-
Mark
QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues
(
- Contribution to journal › Article
-
Mark
Confinement-induced fluid-fluid phase transitions in simple fluid mixtures, under bulk supra-critical conditions
(
- Contribution to journal › Article
-
Mark
Structural transitions at electrodes, immersed in simple ionic liquid models
(
- Contribution to journal › Article
-
Mark
Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins
2021)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Combustion chemistry of methoxymethanol. Part I : Chemical kinetics of hydrogen-abstraction reactions and the unimolecular reactions of the product [C2H5O2] radicals
(
- Contribution to journal › Article
-
Mark
Exploring ligand dynamics in protein crystal structures with ensemble refinement
(
- Contribution to journal › Article
-
Mark
Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments
2021)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Electronic isotope shift factors for the Ir 5d76s24F9/2→(odd,J=9/2) line at 247.587 nm
(
- Contribution to journal › Article
-
Mark
Building polymer-like clusters from colloidal particles with isotropic interactions, in aqueous solution
(
- Contribution to journal › Article
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Mark
From Attraction to Repulsion to Attraction: Non-Monotonic Temperature Dependence of Polymer-Mediated Interactions in Colloidal Dispersions
(
- Contribution to journal › Article
-
Mark
Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity
(
- Contribution to journal › Article
-
Mark
Comparison of the accuracy of DFT methods for reactions with relevance to nitrogenase
(
- Contribution to journal › Article
-
Mark
Coarse-grained and atomistic modelling of phosphorylated intrinsically disordered proteins
2021)(
- Thesis › Doctoral thesis (compilation)
-
Mark
On the Thermodynamic Solvation of Biomolecules in Solution
2021)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Molecular dynamics simulations of phosphorylated intrinsically disordered proteins : A force field comparison
(
- Contribution to journal › Article
-
Mark
The Effects of Chain Length on the Structural Properties of Intrinsically Disordered Proteins in Concentrated Solutions
(
- Contribution to journal › Article
-
Mark
Impact of arginine−phosphate interactions on the reentrant condensation of disordered proteins
(
- Contribution to journal › Article
-
Mark
Directional shear jamming of frictionless ellipses
(
- Contribution to journal › Article
-
Mark
Overcharging and Free Energy Barriers for Equally Charged Surfaces Immersed in Salt Solutions
(
- Contribution to journal › Article
-
Mark
Virtual cell model for osmotic pressure calculation of charged biomolecules
(
- Contribution to journal › Article
-
Mark
Can the results of quantum refinement be improved with a continuum-solvation model?
(
- Contribution to journal › Article
-
Mark
Direct Evidence for Reaction between Cellulose and CO2from Nuclear Magnetic Resonance
(
- Contribution to journal › Article
-
Mark
PED in 2021 : A major update of the protein ensemble database for intrinsically disordered proteins
(
- Contribution to journal › Article
- 2020
-
Mark
N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods
(
- Contribution to journal › Article
-
Mark
Interactions in aqueous salt solutions : Atomistic modelling versus experiment
2020)(
- Thesis › Licentiate thesis
-
Mark
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
(
- Contribution to journal › Article
-
Mark
The ANO-R Basis Set
(
- Contribution to journal › Article
-
Mark
Crystallization kinetics and the role of equilibrium in carbon capture systems with gas-liquid-solid equilibrium : Case study of AMP in NMP solution
(
- Contribution to journal › Article
-
Mark
Design and synthesis of photoactive iron n-heterocyclic carbene complexes
(
- Contribution to journal › Scientific review
-
Mark
Cis- and trans molybdenum oxo complexes of a prochiral tetradentate aminophenolate ligand : Synthesis, characterization and oxotransfer activity
(
- Contribution to journal › Article
-
Mark
Photodetector Based on Spontaneously Grown Strongly Coupled MAPbBr3/N-rGO Hybrids Showing Enhanced Performance
(
- Contribution to journal › Article
-
Mark
Structural Characterization of a Series of N5-Ligated MnIV-Oxo Species
(
- Contribution to journal › Article
-
Mark
Phosphorylation of a Disordered Peptide - Structural Effects and Force Field Inconsistencies
(
- Contribution to journal › Article
-
Mark
Unifying viscous and inertial regimes of discontinuous shear thickening suspensions
(
- Contribution to journal › Article
-
Mark
FragHAR : Towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins
(
- Contribution to journal › Article
-
Mark
Coarse-Grained Modelling of Protein Adsorption
2020)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Hot Branching Dynamics in a Light-Harvesting Iron Carbene Complex Revealed by Ultrafast X-ray Emission Spectroscopy
(
- Contribution to journal › Article
-
Mark
Generalized Moment Correction for Long-Ranged Electrostatics
(
- Contribution to journal › Article
-
Mark
Influence of tryptophan mutation on the direct electron transfer of immobilized tobacco peroxidase
(
- Contribution to journal › Article
-
Mark
A Stable Homoleptic Organometallic Iron(IV) Complex
(
- Contribution to journal › Article
-
Mark
Deepening into the nucleation and fission processes of nano-hydrated ammonia clusters - A combined theoretical and experimental study
2020) 31st International Conference on Photonic, Electronic and Atomic Collisions, ICPEAC 2019 In Journal of Physics: Conference Series 1412.(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
-
Mark
Accurate Backbone 13C and 15N Chemical Shift Tensors in Galectin-3 Determined by MAS NMR and QM/MM : Details of Structure and Environment Matter
(
- Contribution to journal › Article
-
Mark
Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I
(
- Contribution to journal › Article
-
Mark
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
(
- Contribution to journal › Article
-
Mark
What Is the Structure of the E4 Intermediate in Nitrogenase?
(
- Contribution to journal › Article
-
Mark
Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
(
- Contribution to journal › Article
-
Mark
Electrostatically Driven Structure Formation in Clay Dispersions
2020)(
- Thesis › Doctoral thesis (compilation)
-
Mark
New nonlinear optical crystal of rhodamine 590 acid phthalate
(
- Contribution to journal › Article
-
Mark
Transition from steady shear to oscillatory shear rheology of dense suspensions
(
- Contribution to journal › Article
-
Mark
Nanoplatelet interactions in the presence of multivalent ions : The effect of overcharging and stability
(
- Contribution to journal › Article
-
Mark
Quantum refinement with multiple conformations : Application to the P-cluster in nitrogenase
(
- Contribution to journal › Article
-
Mark
The DIRAC code for relativistic molecular calculations
(
- Contribution to journal › Article
- 2019
-
Mark
Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime
(
- Contribution to journal › Article
-
Mark
Dispersion forces in inhomogeneous planarly layered media : A one-dimensional model for effective polarizabilities
(
- Contribution to journal › Article
-
Mark
Influence of Triplet Surface Properties on Excited-State Deactivation of Expanded Cage Bis(tridentate)Ruthenium(II) Complexes
(
- Contribution to journal › Article
-
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
-
Mark
Assessing self-association of intrinsically disordered proteins by coarse-grained simulations and SAXS
2019)(
- Thesis › Licentiate thesis
-
Mark
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
(
- Contribution to journal › Article
-
Mark
Temperature Dependence of Intrinsically Disordered Proteins in Simulations : What are We Missing?
(
- Contribution to journal › Article
-
Mark
Visualizing the coordination-spheres of photoexcited transition metal complexes with ultrafast hard X-rays
(
- Contribution to journal › Article
-
Mark
Evaluation of the Tactoid Formation in Clay Systems
2019)(
- Thesis › Licentiate thesis
-
Mark
Theoretical studies of protein-ligand binding
2019)(
- Thesis › Doctoral thesis (compilation)
-
Mark
QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase
(
- Contribution to journal › Article
-
Mark
Dynamical Oligomerisation of Histidine Rich Intrinsically Disordered ProteinS Is Regulated through Zinc-Histidine Interactions
(
- Contribution to journal › Article
-
Mark
Experimental and theoretical gas phase electronic structure study of tetrakis(dimethylamino) complexes of Ti(IV) and Hf(IV)
(
- Contribution to journal › Article
-
Mark
Evaluating Models of Varying Complexity of Crowded Intrinsically Disordered Protein Solutions against SAXS
(
- Contribution to journal › Article
-
Mark
Excited State Dynamics of Bistridentate and Trisbidentate RuII Complexes of Quinoline-Pyrazole Ligands
(
- Contribution to journal › Article
-
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
-
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
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
-
Mark
Why does sulfite reductase employ siroheme?
(
- 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
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
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
Tracing charge transfer in argon dimers by XUV-pump IR-probe experiments at FLASH
(
- Contribution to journal › Article
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Mark
Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale
(
- Contribution to journal › Article
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Mark
QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I
(
- 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
- 2018
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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
A classical density functional theory for the asymmetric restricted primitive model of ionic liquids
(
- Contribution to journal › Article
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Mark
On the difference between additive and subtractive QM/MM calculations
(
- Contribution to journal › Article
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Mark
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
(
- Contribution to journal › Article
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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
Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
(
- Contribution to journal › Article
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Mark
Semiempirical breakdown curves of C2N(+) and C3N(+) molecules; application to products branching ratios predictions of physical and chemical processes involving these adducts
(
- 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
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
(
- Contribution to journal › Article
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Mark
Utilizing Coarse-Grained Modeling and Monte Carlo Simulations to Evaluate the Conformational Ensemble of Intrinsically Disordered Proteins and Regions
(
- Contribution to journal › Article
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Mark
Assessing the stability of free-energy perturbation calculations by performing variations in the method
(
- Contribution to journal › Article
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Mark
Protein-water interactions studied by molecular dynamics simulations
2018)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
(
- Contribution to journal › Article
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Mark
Specific Cation Effects on SCN– in Bulk Solution and at the Air−Water Interface
(
- Contribution to journal › Article
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Mark
Small and Large, Charged Molecules in Solution and at Interfaces
2018)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Osmotic pressure in polyelectrolyte solutions : cell-model and bulk simulations
(
- Contribution to journal › Article
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Mark
Arginine "magic" : Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides
(
- Contribution to journal › Article
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Mark
Multiconfigurational short-range density-functional theory for open-shell systems
(
- Contribution to journal › Article
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Mark
A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculations
(
- Contribution to journal › Article
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Mark
Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
(
- Contribution to journal › Article
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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
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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
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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
Molecular mechanism of lytic polysaccharide monooxygenases
(
- Contribution to journal › Article
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Mark
Generalized van der Waals Theory of Molecular Fluids in Bulk and at Surfaces
2018)(
- Book/Report › Book
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Mark
Nonclassical Hydrophobic Effect in Micellization : Molecular Arrangement of Non-Amphiphilic Structures
(
- Contribution to journal › Article
- 2017
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Mark
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
(
- Contribution to journal › Article
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Mark
Supramolecular assembly of thermoresponsive steroidal surfactant with oppositely charged thermoresponsive block copolymer
(
- Contribution to journal › Article
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Mark
Assembling oppositely charged lock and key responsive colloids: A mesoscale analog of adaptive chemistry
(
- Contribution to journal › Article
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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
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Mark
Automatic procedure for generating symmetry adapted wavefunctions
(
- Contribution to journal › Article
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Mark
Relativistic Polarizable Embedding
(
- Contribution to journal › Article
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Mark
Structural Characterization of Histatin 5-Spermidine Conjugates : A Combined Experimental and Theoretical Study
(
- Contribution to journal › Article
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Mark
Quantum chemical calculations of the structural influence on electronic properties in TiO2 nanocrystals
(
- Contribution to journal › Article
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Mark
Molecular Simulations of Melittin-Induced Membrane Pores
(
- Contribution to journal › Article
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Mark
Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?
(
- Contribution to journal › Article
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Mark
How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? the Curse of Exponential Averaging
(
- Contribution to journal › Article
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Mark
Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies
(
- Contribution to journal › Article
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Mark
Swelling and Microstructure of Nanoplatelet Systems
2017)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Multiscale Modelling of Lytic Polysaccharide Monooxygenases
(
- Contribution to journal › Article
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Mark
A low-spin Fe(iii) complex with 100-ps ligand-to-metal charge transfer photoluminescence
(
- Contribution to journal › Article
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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
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Mark
Assessing Structural and thermodynamical properties of IDP's through Synchrotron X-ray Scattering and Monte Carlo Simulations
2017)(
- Thesis › Licentiate thesis
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Mark
Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens
(
- Contribution to journal › Article
- 2016
-
Mark
Flocculated Laponite-PEG/PEO dispersions with monovalent salt, a SAXS and simulation study.
(
- Contribution to journal › Article
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Mark
Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
(
- Contribution to journal › Article
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Mark
On the complexation of whey proteins
(
- Contribution to journal › Article