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- 2024
-
Side-group switching between metal-to-ligand charge-transfer and metal-centered excited state properties in iron(II) N-heterocyclic carbene complexes
(2024)
In Coordination Chemistry Reviews
506.
- Contribution to journal › Scientific review
-
A multi-scale numerical approach to study monoclonal antibodies in solution
(2024)
In APL Bioengineering
8(1).
- Contribution to journal › Article
-
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
(2024)
In Journal of Physical Chemistry A
128(7).
p.1358-1374
- Contribution to journal › Article
-
A comprehensive exploration of structural and electronic properties of molybdenum clusters
(2024)
In APL Materials
12(3).
- Contribution to journal › Article
-
QM/MM study of the catalytic reaction of aphid myrosinase
(2024)
In International Journal of Biological Macromolecules
262.
- Contribution to journal › Article
-
Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
(2024)
In Journal of Chemical Physics
160(7).
- Contribution to journal › Article
-
Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
(2024)
In Journal of Chemical Physics
160(8).
- Contribution to journal › Article
-
Modeling Photofunctional Transition Metal Complexes
(2024)
- Thesis › Doctoral thesis (compilation)
-
How Rigidity and Conjugation of Bidentate Ligands Affect the Geometry and Photophysics of Iron N-Heterocyclic Complexes : A Comparative Study
(2024)
In Inorganic Chemistry
63(10).
p.4461-4473
- Contribution to journal › Article
-
Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles
(2024)
In Proceedings of the National Academy of Sciences of the United States of America
121(2).
- Contribution to journal › Article
-
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
(2024)
In Inorganic Chemistry
63(6).
p.2909-2918
- Contribution to journal › Article
-
H2 formation from the E2–E4 states of nitrogenase
(2024)
In Physical Chemistry Chemical Physics
26(2).
p.1364-1375
- Contribution to journal › Article
- 2023
-
Electrostatic interactions control the adsorption of extracellular vesicles onto supported lipid bilayers
(2023)
In Journal of Colloid and Interface Science
650.
p.883-891
- Contribution to journal › Article
-
An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
(2023)
In The Journal of chemical physics
159(11).
- Contribution to journal › Article
-
Phase transitions of ionic fluids in nanoporous electrodes
(2023)
In European Physical Journal E
46(10).
- Contribution to journal › Article
-
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
(2023)
In Journal of Physical Chemistry A
127(47).
p.9974-9984
- Contribution to journal › Article
-
Salt Effects on Caffeine across Concentration Regimes
(2023)
In Journal of Physical Chemistry B
127(48).
p.10253-10265
- Contribution to journal › Article
-
Multifaceted Deactivation Dynamics of Fe(II) N-Heterocyclic Carbene Photosensitizers
(2023)
In Journal of Physical Chemistry A
127(48).
p.10210-10222
- Contribution to journal › Article
-
Ligand-centered to metal-centered activation of a Rh(iii) photosensitizer revealed by ab initio molecular dynamics simulations
(2023)
In Chemical Science
14(47).
p.13713-13721
- Contribution to journal › Article
-
A numerical study on orientational arrest and size segregation of dense particle flows using discrete element modeling
(2023)
- Thesis › Licentiate thesis
-
Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
(2023)
In Scientific Reports
13(1).
- Contribution to journal › Article
-
Molecular Mobility in Keratin-Rich Materials Monitored by Nuclear Magnetic Resonance : A Tool for the Evaluation of Structure-Giving Properties
(2023)
In Biomacromolecules
24(6).
p.2661-2673
- Contribution to journal › Article
-
Free-energy studies of ligand-binding affinities
(2023)
- Thesis › Doctoral thesis (compilation)
-
Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
(2023)
In Langmuir
39(22).
p.7642-7647
- Contribution to journal › Article
-
Direct Determination of the Rate of Intersystem Crossing in a Near-IR Luminescent Cr(III) Triazolyl Complex
(2023)
In Journal of the American Chemical Society
145(22).
p.12081-12092
- Contribution to journal › Article
-
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
(2023)
In The Journal of chemical physics
159(4).
- Contribution to journal › Article
-
Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
(2023)
In Journal of Physical Chemistry B
127(20).
p.4480-4495
- Contribution to journal › Article
-
Chemometrics in Protein Formulation : Stability Governed by Repulsion and Protein Unfolding
(2023)
In Molecular Pharmaceutics
20(6).
p.2951-2965
- Contribution to journal › Article
-
(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
(2023)
In Taxon
72(3).
p.672-673
- Contribution to journal › Debate/Note/Editorial
-
Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
(2023)
In Journal of Chemical Theory and Computation
19(17).
p.5924-5937
- Contribution to journal › Article
-
Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
(2023)
In Journal of Chemical Theory and Computation
- Contribution to journal › Article
-
Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation
(2023)
In Journal of Chemical Theory and Computation
- Contribution to journal › Article
-
Anion-Specific Adsorption of Carboxymethyl Cellulose on Cellulose
(2023)
In Langmuir : the ACS journal of surfaces and colloids
39(42).
p.15014-15021
- Contribution to journal › Article
-
Particle Adsorption Using a Quartz Crystal Microbalance with Dissipation by Applying a Kelvin-Voigt-Based Viscoelastic Model and the Gauss-Newton Method
(2023)
In Analytical Chemistry
95(41).
p.15286-15292
- Contribution to journal › Article
-
Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
(2023)
In Inorganic Chemistry
62(48).
p.19433-19445
- Contribution to journal › Article
-
A study of hydroelastic fluid-structure interaction with application to immersed cantilevers
(2023)
- Thesis › Doctoral thesis (compilation)
-
Anisotropic protein-protein interactions in dilute and concentrated solutions
(2023)
In Journal of Colloid and Interface Science
629.
p.794-804
- Contribution to journal › Article
-
N2 binding to the E0–E4 states of nitrogenase
(2023)
In Dalton Transactions
52(26).
p.9104-9120
- Contribution to journal › Article
-
Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines
(2023)
In Langmuir : the ACS journal of surfaces and colloids
39(22).
p.7694-7706
- Contribution to journal › Article
-
A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
(2023)
In Physical Chemistry Chemical Physics
25(12).
p.8767-8778
- Contribution to journal › Article
-
Competing dynamics of intramolecular deactivation and bimolecular charge transfer processes in luminescent Fe(iii) N-heterocyclic carbene complexes
(2023)
In Chemical Science
14(13).
p.3569-3579
- Contribution to journal › Article
-
Computational Studies of Metalloenzymes
(2023)
- Thesis › Doctoral thesis (compilation)
-
Histidine oxidation in lytic polysaccharide monooxygenase
(2023)
In Journal of Biological Inorganic Chemistry
28(3).
p.317-328
- Contribution to journal › Article
-
Ground State Configurations and Metastable Phases of Charged Linear Rods
(2023)
In ACS Omega
8(6).
p.6040-6051
- Contribution to journal › Article
-
Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
(2023)
In Electrochimica Acta
437.
- Contribution to journal › Article
-
From dilute to concentrated solutions of intrinsically disordered proteins : Interpretation and analysis of collected data
(2023)
In Methods in Enzymology
678.
p.299-330
- Chapter in Book/Report/Conference proceeding › Book chapter
-
MultiPsi : A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
(2023)
In Wiley Interdisciplinary Reviews: Computational Molecular Science
13(6).
- Contribution to journal › Article
-
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
(2023)
In Journal of Chemical Theory and Computation
19(20).
p.6933-6991
- Contribution to journal › Article
-
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
(2023)
In Biochimica et Biophysica Acta - Proteins and Proteomics
1871(4).
- Contribution to journal › Article
-
Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
(2023)
In Journal of Chemical Theory and Computation
19(10).
p.2863-2872
- Contribution to journal › Article