Computational Chemistry
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- 2024
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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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Mark
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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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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Mark
Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles
(
- Contribution to journal › Article
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Interplay of halogen bonding and solvation in protein-ligand binding
(
- Contribution to journal › Article
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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
QM/MM study of the catalytic reaction of aphid myrosinase
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- Contribution to journal › Article
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Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
(
- Contribution to journal › Article
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Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
(
- Contribution to journal › Article
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Cluster Formation Induced by Local Dielectric Saturation in Restricted Primitive Model Electrolytes
(
- 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
Influence of Selective Carbon 1s Excitation on Auger–Meitner Decay in the ESCA Molecule
(
- Contribution to journal › Article
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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)
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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
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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H2 formation from the E2–E4 states of nitrogenase
(
- 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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Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
(
- 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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A comprehensive exploration of structural and electronic properties of molybdenum clusters
(
- Contribution to journal › Article
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Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins
(
- Contribution to journal › Article
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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
- 2023
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Mark
A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
(
- Contribution to journal › Article
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Mark
Computational Studies of Metalloenzymes
2023)(
- Thesis › Doctoral thesis (compilation)
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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
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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Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines
(
- Contribution to journal › Article
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Ground State Configurations and Metastable Phases of Charged Linear Rods
(
- Contribution to journal › Article
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Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
(
- Contribution to journal › Article
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Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
(
- Contribution to journal › Article
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Anisotropic protein-protein interactions in dilute and concentrated solutions
(
- 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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Electrostatic interactions control the adsorption of extracellular vesicles onto supported lipid bilayers
(
- Contribution to journal › Article
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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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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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Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
(
- Contribution to journal › Article
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Mark
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)
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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
Phase transitions of ionic fluids in nanoporous electrodes
(
- 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
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Mark
Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
(
- Contribution to journal › Article
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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
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
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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Mark
(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
(
- Contribution to journal › Debate/Note/Editorial
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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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An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
(
- 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
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
Direct Determination of the Rate of Intersystem Crossing in a Near-IR Luminescent Cr(III) Triazolyl Complex
(
- Contribution to journal › Article
- 2022
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Mark
Interactions between conducting surfaces in salt solutions
(
- Contribution to journal › Article
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Mark
Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand
(
- Contribution to journal › Article
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Mark
Polymer-Mediated Interactions and Phase Behaviour of Polymer-Particle Dispersions
2022)(
- Thesis › Doctoral thesis (compilation)
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Mark
On stability and relaxation techniques for partitioned fluid-structure interaction simulations
(
- Contribution to journal › Article
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Mark
The influence of hydrodynamic damping on the motion of an immersed elastic cantilever
(
- 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
Modeling of inorganic ions in aqueous solution
2022)(
- Thesis › Doctoral thesis (compilation)
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Mark
Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
(
- Contribution to journal › Article
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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
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Electro-mechanically switchable hydrocarbons based on [8]annulenes
(
- Contribution to journal › Article
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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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Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids
(
- Contribution to journal › Article
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Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
(
- Contribution to journal › Article
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A program system for self-consistent embedded potentials for ionic crystals
(
- Contribution to journal › Article
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Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins
(
- 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)
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Mark
Interfacial behaviours of ionic fluids : Theory and simulations
2022)(
- Thesis › Doctoral thesis (compilation)
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Mark
Benchmarking ANO-R basis set for multiconfigurational calculations
(
- Contribution to journal › Article
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Mark
Combining crystallography with quantum mechanics
(
- Contribution to journal › Scientific review
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Mark
Self-Interactions of Two Monoclonal Antibodies : Small-Angle X-ray Scattering, Light Scattering, and Coarse-Grained Modeling
(
- 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
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Mark
New relativistic quantum chemical methods for understanding light-induced therapeutics
(
- Contribution to journal › Scientific review
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Mark
Design Two Novel Tetrahydroquinoline Derivatives against Anticancer Target LSD1 with 3D-QSAR Model and Molecular Simulation
(
- Contribution to journal › Article
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Mark
Photophysical Integrity of the Iron(III) Scorpionate Framework in Iron(III)-NHC Complexes with Long-Lived 2LMCT Excited States
(
- Contribution to journal › Article
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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
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Mark
Towards a multiconfigurational description of the electronic structure in solids
2022)(
- Thesis › Doctoral thesis (compilation)
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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
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Mark
Ultrafast laser spectroscopy uncovers mechanisms of light energy conversion in photosynthesis and sustainable energy materials
(
- Contribution to journal › Article
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Mark
Conformation- and phosphorylation-dependent electron tunnelling across self-assembled monolayers of tau peptides
(
- Contribution to journal › Article
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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