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- 2024
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Mark
Interplay of halogen bonding and solvation in protein-ligand binding
(
- Contribution to journal › Article
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Mark
A comprehensive exploration of structural and electronic properties of molybdenum clusters
(
- 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
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
Side-group switching between metal-to-ligand charge-transfer and metal-centered excited state properties in iron(II) N-heterocyclic carbene complexes
(
- Contribution to journal › Scientific review
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A multi-scale numerical approach to study monoclonal antibodies in solution
(
- Contribution to journal › Article
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Mark
Tailoring the Photophysical Properties of a Homoleptic Iron(II) Tetra N-Heterocyclic Carbene Complex by Attaching an Imidazolium Group to the (C∧N∧C) Pincer Ligand─A Comparative Study
(
- 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
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Mark
Modeling Photofunctional Transition Metal Complexes
2024)(
- Thesis › Doctoral thesis (compilation)
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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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H2 formation from the E2–E4 states of nitrogenase
(
- 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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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
Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles
(
- Contribution to journal › Article
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Mark
QM/MM Studies of Nitrogenase
2024)(
- Thesis › Doctoral thesis (compilation)
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Mark
An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes
(
- Contribution to journal › Article
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Mark
Influence of Selective Carbon 1s Excitation on Auger–Meitner Decay in the ESCA Molecule
(
- 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
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Mark
Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
(
- Contribution to journal › Article
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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
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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Unraveling the Binding Mode of Cyclic Adenosine–Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations
(
- 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
Perspective: multi-configurational methods in bio-inorganic chemistry
(
- Contribution to journal › Scientific review
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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
- 2023
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Mark
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
(
- Contribution to journal › Article
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Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
(
- 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
Multifaceted Deactivation Dynamics of Fe(II) N-Heterocyclic Carbene Photosensitizers
(
- 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
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Mark
Ligand-centered to metal-centered activation of a Rh(iii) photosensitizer revealed by ab initio molecular dynamics simulations
(
- Contribution to journal › Article
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Mark
Phase transitions of ionic fluids in nanoporous electrodes
(
- Contribution to journal › Article
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Mark
Anion-Specific Adsorption of Carboxymethyl Cellulose on Cellulose
(
- Contribution to journal › Article
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Mark
A study of hydroelastic fluid-structure interaction with application to immersed cantilevers
2023)(
- Thesis › Doctoral thesis (compilation)
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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
Particle Adsorption Using a Quartz Crystal Microbalance with Dissipation by Applying a Kelvin-Voigt-Based Viscoelastic Model and the Gauss-Newton Method
(
- Contribution to journal › Article
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Mark
Computational Studies of Metalloenzymes
2023)(
- Thesis › Doctoral thesis (compilation)
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Mark
Ground State Configurations and Metastable Phases of Charged Linear Rods
(
- 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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A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
(
- 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
Anisotropic protein-protein interactions in dilute and concentrated solutions
(
- Contribution to journal › Article
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Mark
Histidine oxidation in lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
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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
From dilute to concentrated solutions of intrinsically disordered proteins : Interpretation and analysis of collected data
(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
(
- Contribution to journal › Article
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An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
(
- 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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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
Electrostatic interactions control the adsorption of extracellular vesicles onto supported lipid bilayers
(
- 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
Chemometrics in Protein Formulation : Stability Governed by Repulsion and Protein Unfolding
(
- Contribution to journal › Article
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(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
(
- Contribution to journal › Debate/Note/Editorial
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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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Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
(
- 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
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Molecular Mobility in Keratin-Rich Materials Monitored by Nuclear Magnetic Resonance : A Tool for the Evaluation of Structure-Giving Properties
(
- Contribution to journal › Article
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Mark
Free-energy studies of ligand-binding affinities
2023)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
(
- Contribution to journal › Article
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Mark
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
(
- Contribution to journal › Article
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Mark
Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines
(
- Contribution to journal › Article
- 2022
-
Mark
Combining crystallography with quantum mechanics
(
- Contribution to journal › Scientific review
-
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
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Mark
From dilute to concentrated solutions of intrinsically disordered proteins: Sample preparation and data collection
(
- Chapter in Book/Report/Conference proceeding › Book chapter
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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
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Mark
A modified Jarzynski free-energy estimator to eliminate non-conservative forces and its application in nanoparticle-membrane interactions
(
- Contribution to journal › Article
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Mark
Anion-cation contrast of small molecule solvation in salt solutions
(
- Contribution to journal › Article
-
Mark
Interfacial behaviours of ionic fluids : Theory and simulations
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Interactions between conducting surfaces in salt solutions
(
- Contribution to journal › Article
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Mark
Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
(
- Contribution to journal › Article
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Mark
Computational protein crystallography : How to get the most out of your data
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins
(
- Contribution to journal › Article
-
Mark
Polymer-Mediated Interactions and Phase Behaviour of Polymer-Particle Dispersions
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
Clustering and cross-linking of the wheat storage protein α-gliadin : A combined experimental and theoretical approach
(
- Contribution to journal › Article
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Mark
Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
(
- Contribution to journal › Article
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Mark
A program system for self-consistent embedded potentials for ionic crystals
(
- Contribution to journal › Article
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Mark
Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioning
(
- Contribution to journal › Article
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Mark
Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
(
- Contribution to journal › Article
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Mark
Electronic polarization effects on membrane translocation of anti-cancer drugs
(
- Contribution to journal › Article
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Mark
Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids
(
- 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
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Mark
Hybrids between Rubus caesius and Rubus sect. Corylifolii (Rosaceae) and their relation to R. cyclomorphus, R. tiliaster, R. glauciformis, R. slesvicensis and R. firmus
(
- Contribution to journal › Article
-
Mark
Towards a multiconfigurational description of the electronic structure in solids
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Electro-mechanically switchable hydrocarbons based on [8]annulenes
(
- Contribution to journal › Article
-
Mark
Bone mineral : A trojan horse for bone cancers. Efficient mitochondria targeted delivery and tumor eradication with nano hydroxyapatite containing doxorubicin
(
- Contribution to journal › Article
-
Mark
Benchmarking ANO-R basis set for multiconfigurational calculations
(
- Contribution to journal › Article
-
Mark
Modeling of inorganic ions in aqueous solution
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
(
- Contribution to journal › Article
-
Mark
Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
(
- Contribution to journal › Article
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Mark
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
(
- Contribution to journal › Article
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Mark
Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
(
- Contribution to journal › Article
-
Mark
New relativistic quantum chemical methods for understanding light-induced therapeutics
(
- Contribution to journal › Scientific review
-
Mark
Dip-and-pull ambient pressure photoelectron spectroscopy as a spectroelectrochemistry tool for probing molecular redox processes
(
- Contribution to journal › Article
-
Mark
Design Two Novel Tetrahydroquinoline Derivatives against Anticancer Target LSD1 with 3D-QSAR Model and Molecular Simulation
(
- 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
Photophysical Integrity of the Iron(III) Scorpionate Framework in Iron(III)-NHC Complexes with Long-Lived 2LMCT Excited States
(
- Contribution to journal › Article
-
Mark
Borylation in the Second Coordination Sphere of FeIICyanido Complexes and Its Impact on Their Electronic Structures and Excited-State Dynamics
(
- Contribution to journal › Article
-
Mark
Ultrafast laser spectroscopy uncovers mechanisms of light energy conversion in photosynthesis and sustainable energy materials
(
- Contribution to journal › Article
-
Mark
On stability and relaxation techniques for partitioned fluid-structure interaction simulations
(
- Contribution to journal › Article
-
Mark
The influence of hydrodynamic damping on the motion of an immersed elastic cantilever
(
- Contribution to journal › Article
-
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
Conformation- and phosphorylation-dependent electron tunnelling across self-assembled monolayers of tau peptides
(
- Contribution to journal › Article
-
Mark
Self-Interactions of Two Monoclonal Antibodies : Small-Angle X-ray Scattering, Light Scattering, and Coarse-Grained Modeling
(
- Contribution to journal › Article
- 2021
-
Mark
Direct Evidence for Reaction between Cellulose and CO2from Nuclear Magnetic Resonance
(
- Contribution to journal › Article
-
Mark
Engineering the Oxidative Potency of Non-Heme Iron(IV) Oxo Complexes in Water for C-H Oxidation by a cis Donor and Variation of the Second Coordination Sphere
(
- 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
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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
Quantum-refinement studies of the bidentate ligand of V‑nitrogenase and the protonation state of CO-inhibited Mo‑nitrogenase
(
- Contribution to journal › Article
-
Mark
Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands
(
- Contribution to journal › Article
-
Mark
On the Thermodynamic Solvation of Biomolecules in Solution
2021)(
- Thesis › Doctoral thesis (compilation)
-
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
Coarse-grained and atomistic modelling of phosphorylated intrinsically disordered proteins
2021)(
- Thesis › Doctoral thesis (compilation)
-
Mark
From Attraction to Repulsion to Attraction: Non-Monotonic Temperature Dependence of Polymer-Mediated Interactions in Colloidal Dispersions
(
- Contribution to journal › Article
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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
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Mark
Microsecond Photoluminescence and Photoreactivity of a Metal-Centered Excited State in a Hexacarbene-Co(III) Complex
(
- Contribution to journal › Article
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Mark
Charge Interactions in a Highly Charge-Depleted Protein
(
- Contribution to journal › Article
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Mark
Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
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Mark
Polymer-Like Self-Assembled Structures from Particles with Isotropic Interactions : Dependence upon the Range of the Attraction
(
- Contribution to journal › Article
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Mark
Impact of arginine−phosphate interactions on the reentrant condensation of disordered proteins
(
- Contribution to journal › Article
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Mark
Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C
(
- Contribution to journal › Article
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Mark
Design of robust 2,2′-bipyridine ligand linkers for the stable immobilization of molecular catalysts on silicon(111) surfaces
(
- Contribution to journal › Article
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Mark
Virtual cell model for osmotic pressure calculation of charged biomolecules
(
- Contribution to journal › Article
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Mark
Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps
(
- Contribution to journal › Article
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Mark
Norske bjørnebær 6. Sørlandsbjørnebær Rubus ”firmus”
(
- Contribution to journal › Article
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Mark
Can the results of quantum refinement be improved with a continuum-solvation model?
(
- Contribution to journal › Article
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Mark
Two-Substrate Glyoxalase i Mechanism : A Quantum Mechanics/Molecular Mechanics Study
(
- Contribution to journal › Article
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Mark
The Effects of Chain Length on the Structural Properties of Intrinsically Disordered Proteins in Concentrated Solutions
(
- Contribution to journal › Article
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Mark
The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
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Mark
Building polymer-like clusters from colloidal particles with isotropic interactions, in aqueous solution
(
- Contribution to journal › Article
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Mark
Photofunctionality of iron(III) N-heterocyclic carbenes and related d5 transition metal complexes
(
- Contribution to journal › Scientific review
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Mark
Overcharging and Free Energy Barriers for Equally Charged Surfaces Immersed in Salt Solutions
(
- Contribution to journal › Article
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Mark
Orientational arrest in dense suspensions of elliptical particles under oscillatory shear flows
(
- Contribution to journal › Article
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Mark
Self-Diffusive Properties of the Intrinsically Disordered Protein Histatin 5 and the Impact of Crowding Thereon : A Combined Neutron Spectroscopy and Molecular Dynamics Simulation Study
2021) In Journal of Physical Chemistry B(
- Contribution to journal › Article
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Mark
PED in 2021 : A major update of the protein ensemble database for intrinsically disordered proteins
(
- Contribution to journal › Article
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Mark
Oxygen chemistry of halogen-doped CeO2(111)
(
- Contribution to journal › Article
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Mark
Molecular dynamics simulations of phosphorylated intrinsically disordered proteins : A force field comparison
(
- Contribution to journal › Article
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Mark
Charge Regulation during Amyloid Formation of α-Synuclein
(
- Contribution to journal › Article
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Mark
The effect of multisite phosphorylation on the conformational properties of intrinsically disordered proteins
(
- Contribution to journal › Article
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Mark
Comparison of the accuracy of DFT methods for reactions with relevance to nitrogenase
(
- Contribution to journal › Article
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Mark
Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity
(
- Contribution to journal › Article
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Mark
Hybrids between Rubus idaeus and Rubus sect. Corylifolii and their relation to R. pruinosus and R. rosanthus
(
- Contribution to journal › Article
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Mark
Electrostatics Drive Oligomerization and Aggregation of Human Interferon Alpha-2a
(
- Contribution to journal › Article
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Mark
Dye-sensitized solar cells based on Fe N-heterocyclic carbene photosensitizers with improved rod-like push-pull functionality
(
- Contribution to journal › Article
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Mark
Directional shear jamming of frictionless ellipses
(
- Contribution to journal › Article
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Mark
Resonant X-ray photo-oxidation of light-harvesting iron (II/III) N-heterocyclic carbene complexes
(
- Contribution to journal › Article
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Mark
On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies
(
- Contribution to journal › Article
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Mark
Phase Transitions of Oppositely Charged Colloidal Particles Driven by Alternating Current Electric Field
(
- Contribution to journal › Article
- 2020
-
Mark
Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering
(
- Contribution to journal › Article
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Mark
Non-monotonic phase behaviour of a mixture containing non-adsorbing particles and polymerising rod-like molecules
(
- Contribution to journal › Article
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Mark
Importance of the iron–sulfur component and of the siroheme modification in the resting state of sulfite reductase
(
- Contribution to journal › Article
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Mark
A numerical study of partitioned fluid-structure interaction applied to a cantilever in incompressible turbulent flow
(
- Contribution to journal › Article
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Mark
Hot Branching Dynamics in a Light-Harvesting Iron Carbene Complex Revealed by Ultrafast X-ray Emission Spectroscopy
(
- Contribution to journal › Article
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Mark
Phosphorylation of a Disordered Peptide - Structural Effects and Force Field Inconsistencies
(
- Contribution to journal › Article
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Mark
Integrating All-Atom and Coarse-Grained Simulations - Toward Understanding of IDPs at Surfaces
(
- Contribution to journal › Article
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Mark
Anomalous Salt Dependence Reveals an Interplay of Attractive and Repulsive Electrostatic Interactions in α-synuclein Fibril Formation
(
- 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
Tracing the Full Bimolecular Photocycle of Iron(III)-Carbene Light Harvesters in Electron-Donating Solvents
(
- Contribution to journal › Article
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Mark
HERFD-XANES probes of electronic structures of ironII/IIIcarbene complexes
(
- Contribution to journal › Article
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Mark
The extracellular juncture domains in the intimin passenger adopt a constitutively extended conformation inducing restraints to its sphere of action
(
- Contribution to journal › Article
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Mark
Transition from steady shear to oscillatory shear rheology of dense suspensions
(
- Contribution to journal › Article
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Mark
Accuracy and precision of statistical descriptors obtained from multidimensional diffusion signal inversion algorithms
(
- Contribution to journal › Article
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Mark
Interactions in aqueous salt solutions : Atomistic modelling versus experiment
2020)(
- Thesis › Licentiate thesis
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Mark
Spontaneous Formation of Cushioned Model Membranes Promoted by an Intrinsically Disordered Protein
(
- Contribution to journal › Article
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Mark
Physicochemical characterisation of KEIF€-the intrinsically disordered N-terminal region of magnesium transporter A
(
- Contribution to journal › Article
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Mark
An Exact Ewald Summation Method in Theory and Practice
2020) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 124(19). p.3943-3946(
- 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
Bjärebjörnbär, ett nytt krypbjörnbär i Skåne
(
- 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
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Mark
Tuning the selective permeability of polydisperse polymer networks
(
- 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
Automated orientation of water molecules in neutron crystallographic structures of proteins
(
- Contribution to journal › Article
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Mark
Structural biology of calcium phosphate nanoclusters sequestered by phosphoproteins
(
- Contribution to journal › Scientific review
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Mark
Strong-coupling theory of counterions with hard cores between symmetrically charged walls
(
- Contribution to journal › Article
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Mark
A semi-GCMC simulation study of electrolytic capacitors with adsorbed titrating peptides
(
- Contribution to journal › Article
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Mark
Electrostatically Driven Structure Formation in Clay Dispersions
2020)(
- Thesis › Doctoral thesis (compilation)
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Mark
Numerical study of dense particle flows under planar shear
2020)(
- Thesis › Doctoral thesis (compilation)
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Mark
Glutenin and gliadin, a piece in the puzzle of their structural properties in the cell described through monte carlo simulations
(
- Contribution to journal › Article
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Mark
Determining Rg of IDPs from SAXS Data
(
- Contribution to journal › Article
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Mark
Coarse-Grained Modelling of Protein Adsorption
2020)(
- Thesis › Doctoral thesis (compilation)
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Mark
N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods
(
- Contribution to journal › Article
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Mark
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
(
- Contribution to journal › Article
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Mark
The ANO-R Basis Set
(
- Contribution to journal › Article
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Mark
Generalized Moment Correction for Long-Ranged Electrostatics
(
- Contribution to journal › Article
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Mark
Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems
(
- Contribution to journal › Article
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Mark
Modern quantum chemistry with [Open]Molcas
(
- Contribution to journal › Article
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Mark
Grand canonical simulations of ions between charged conducting surfaces using exact 3D Ewald summations
(
- Contribution to journal › Article
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Mark
Nanoplatelet interactions in the presence of multivalent ions : The effect of overcharging and stability
(
- Contribution to journal › Article
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Mark
Adsorption of Fibrinogen on Silica Surfaces-The Effect of Attached Nanoparticles
(
- Contribution to journal › Article
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Mark
Photophysics and photochemistry of iron carbene complexes for solar energy conversion and photocatalysis
(
- Contribution to journal › Scientific review
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Mark
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
(
- Contribution to journal › Article
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Mark
Non-radiative decay and fragmentation in water molecules after 1a1-14a1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy
(
- Contribution to journal › Article
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Mark
Unifying viscous and inertial regimes of discontinuous shear thickening suspensions
(
- Contribution to journal › Article
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Mark
FragHAR : Towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins
(
- Contribution to journal › Article
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Mark
Site-Selective Orbital Interactions in an Ultrathin Iron-Carbene Photosensitizer Film
(
- Contribution to journal › Article
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Mark
Computational Studies of Nitrogenase
2020)(
- Thesis › Doctoral thesis (compilation)
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Mark
Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells
(
- Contribution to journal › Article
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Mark
The DIRAC code for relativistic molecular calculations
(
- Contribution to journal › Article
- 2019
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Mark
Extremely large differences in DFT energies for nitrogenase models
(
- Contribution to journal › Article
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Mark
Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects
(
- 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
Trapping of Gas Bubbles in Water at a Finite Distance below a Water-Solid Interface
(
- Contribution to journal › Article
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Mark
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
(
- 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
Assessing self-association of intrinsically disordered proteins by coarse-grained simulations and SAXS
2019)(
- Thesis › Licentiate thesis
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Mark
Many-body effects in a binary nano-particle mixture dispersed in ideal polymer solutions
(
- Contribution to journal › Article
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Mark
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
(
- Contribution to journal › Article
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Mark
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
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Mark
Assessing the Intricate Balance of Intermolecular Interactions upon Self-Association of Intrinsically Disordered Proteins
(
- Contribution to journal › Article
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Mark
Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime
(
- Contribution to journal › Article
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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
Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data
(
- Contribution to journal › Article
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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
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
On short-ranged pair-potentials for long-range electrostatics
(
- Contribution to journal › Article
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Mark
Effect of excess charge carriers and fluid medium on the magnitude and sign of the Casimir-Lifshitz torque
(
- Contribution to journal › Article
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Mark
Are crystallographic : B-factors suitable for calculating protein conformational entropy?
(
- Contribution to journal › Article
-
Mark
Two aspects of simulating disorder
2019)(
- Thesis › Licentiate thesis
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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
-
Mark
Impact of effective polarisability models on the near-field interaction of dissolved greenhouse gases at ice and air interfaces
(
- Contribution to journal › Article
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Mark
Intermolecular interactions play a role in the distribution and transport of charged contrast agents in a cartilage model
(
- Contribution to journal › Article
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Mark
Intercalation of cationic peptides within Laponite layered clay minerals in aqueous suspensions : The effect of stoichiometry and charge distance matching
(
- Contribution to journal › Article
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Mark
Synthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor
(
- Contribution to journal › Article
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Mark
Local Rheology Relation with Variable Yield Stress Ratio across Dry, Wet, Dense, and Dilute Granular Flows
(
- 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
Modeling the assembly of oppositely charged lock- and key-colloids
(
- Contribution to journal › Article
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Mark
Why does sulfite reductase employ siroheme?
(
- Contribution to journal › Article
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Mark
Local Grand Canonical Monte Carlo Simulation Method for Confined Fluids
(
- Contribution to journal › Article
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Mark
Theoretical insights into the aerobic hydrogenase activity of molybdenum-copper CO dehydrogenase
(
- Contribution to journal › Article
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Mark
Polyelectrolyte-nanoplatelet complexation : Is it possible to predict the state diagram?
(
- 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
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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
Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy
(
- 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