Computational Chemistry
1 – 50 of 1090
- show: 50
- |
- sort: year (new to old)
Close
Embed this list
<iframe src=" "
width=" "
height=" "
allowtransparency="true"
frameborder="0">
</iframe>
- 2024
-
Mark
H2 formation from the E2–E4 states of nitrogenase
(
- Contribution to journal › Article
-
Mark
Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles
(
- Contribution to journal › Article
-
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
-
Mark
A comprehensive exploration of structural and electronic properties of molybdenum clusters
(
- Contribution to journal › Article
-
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
-
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
-
Mark
A multi-scale numerical approach to study monoclonal antibodies in solution
(
- Contribution to journal › Article
-
Mark
Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
(
- Contribution to journal › Article
-
Mark
QM/MM study of the catalytic reaction of aphid myrosinase
(
- Contribution to journal › Article
-
Mark
Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
(
- 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
-
Mark
Interplay of halogen bonding and solvation in protein-ligand binding
(
- Contribution to journal › Article
- 2023
-
Mark
Anisotropic protein-protein interactions in dilute and concentrated solutions
(
- Contribution to journal › Article
-
Mark
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
(
- Contribution to journal › Article
-
Mark
Histidine oxidation in lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
-
Mark
A study of hydroelastic fluid-structure interaction with application to immersed cantilevers
2023)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
(
- Contribution to journal › Article
-
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
-
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
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
-
Mark
Salt Effects on Caffeine across Concentration Regimes
(
- Contribution to journal › Article
-
Mark
Multifaceted Deactivation Dynamics of Fe(II) N-Heterocyclic Carbene Photosensitizers
(
- Contribution to journal › Article
-
Mark
A numerical study on orientational arrest and size segregation of dense particle flows using discrete element modeling
2023)(
- Thesis › Licentiate thesis
-
Mark
Ligand-centered to metal-centered activation of a Rh(iii) photosensitizer revealed by ab initio molecular dynamics simulations
(
- Contribution to journal › Article
-
Mark
Direct Determination of the Rate of Intersystem Crossing in a Near-IR Luminescent Cr(III) Triazolyl Complex
(
- Contribution to journal › Article
-
Mark
Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
(
- Contribution to journal › Article
-
Mark
Chemometrics in Protein Formulation : Stability Governed by Repulsion and Protein Unfolding
(
- Contribution to journal › Article
-
Mark
(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
(
- Contribution to journal › Debate/Note/Editorial
-
Mark
Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
(
- Contribution to journal › Article
-
Mark
Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
(
- Contribution to journal › Article
-
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
-
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
-
Mark
An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
(
- Contribution to journal › Article
-
Mark
Anion-Specific Adsorption of Carboxymethyl Cellulose on Cellulose
(
- Contribution to journal › Article
-
Mark
Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
(
- Contribution to journal › Article
-
Mark
A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
(
- Contribution to journal › Article
-
Mark
N2 binding to the E0–E4 states of nitrogenase
(
- Contribution to journal › Article
-
Mark
Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines
(
- Contribution to journal › Article
-
Mark
Competing dynamics of intramolecular deactivation and bimolecular charge transfer processes in luminescent Fe(iii) N-heterocyclic carbene complexes
(
- Contribution to journal › Article
-
Mark
Electrostatic interactions control the adsorption of extracellular vesicles onto supported lipid bilayers
(
- Contribution to journal › Article
-
Mark
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
(
- Contribution to journal › Article
-
Mark
Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
(
- Contribution to journal › Article
-
Mark
MultiPsi : A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
(
- Contribution to journal › Article
-
Mark
Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
(
- Contribution to journal › Article
-
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
-
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
Ground State Configurations and Metastable Phases of Charged Linear Rods
(
- Contribution to journal › Article