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- 2024
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Mark
Nonadiabatic Charge Transfer within Photoexcited Nickel Porphyrins
(
- Contribution to journal › Article
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QM/MM study of the catalytic reaction of aphid myrosinase
(
- 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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Charge photogeneration dynamics in non-fullerene polymer solar cells with fluorinated and non-fluorinated acceptors
(
- Contribution to journal › Article
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A multi-scale numerical approach to study monoclonal antibodies in solution
(
- Contribution to journal › Article
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Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
(
- 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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H2 formation from the E2–E4 states of nitrogenase
(
- Contribution to journal › Article
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Modeling Photofunctional Transition Metal Complexes
2024)(
- Thesis › Doctoral thesis (compilation)
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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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C-H Bond Oxidation by MnIV-Oxo Complexes : Hydrogen-Atom Tunneling and Multistate Reactivity
2024) In Inorganic Chemistry(
- Contribution to journal › Article
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Mark
Collective wavefunction of Yrast states in 50Cr
(
- Contribution to journal › Article
- 2023
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N2 binding to the E0–E4 states of nitrogenase
(
- Contribution to journal › Article
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Theory of nuclear motion in RABBITT spectra
(
- Contribution to journal › Article
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Using Cluster Theory to Calculate the Experimental Structure Factors of Antibody Solutions
(
- Contribution to journal › Article
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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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Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
(
- Contribution to journal › Article
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Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
(
- Contribution to journal › Article
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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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Optimization of Chemical Bonding through Defect Formation and Ordering-The Case of Mg7Pt4Ge4
(
- Contribution to journal › Article
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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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Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
(
- Contribution to journal › Article
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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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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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Molecular rearrangement of bicyclic peroxy radicals is a key route to aerosol from aromatics
(
- Contribution to journal › Article
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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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An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
(
- 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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Enhanced Understanding of Structure-Function Relationships for Oxomanganese(IV) Complexes
(
- 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
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Ground State Configurations and Metastable Phases of Charged Linear Rods
(
- Contribution to journal › Article
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The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
(
- Contribution to journal › Article
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Electrostatic interactions control the adsorption of extracellular vesicles onto supported lipid bilayers
(
- 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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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
Free-energy studies of ligand-binding affinities
2023)(
- Thesis › Doctoral thesis (compilation)
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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
Non-Hermitian Hamiltonians for linear and nonlinear optical response : A model for plexcitons
(
- Contribution to journal › Article
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Mark
Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics
(
- Contribution to journal › Article
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Mark
Electrical Conductance and Thermopower of β-Substituted Porphyrin Molecular Junctions─Synthesis and Transport
(
- Contribution to journal › Article
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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
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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Mark
Salt Effects on Caffeine across Concentration Regimes
(
- Contribution to journal › Article
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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
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Mark
Control of spin polarization through recollisions
(
- Contribution to journal › Article