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- 2024
-
Influence of Selective Carbon 1s Excitation on Auger–Meitner Decay in the ESCA Molecule
(2024)
In Journal of Physical Chemistry Letters
15(16).
p.4286-4293
- Contribution to journal › Article
-
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
-
Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
(2024)
In Dalton Transactions
53(27).
p.11500-11513
- Contribution to journal › Article
-
Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins
(2024)
In Journal of Chemical Information and Modeling
64(15).
p.6105-6114
- Contribution to journal › Article
-
Translocation of Antimicrobial Peptides across Model Membranes : The Role of Peptide Chain Length
(2024)
In Molecular Pharmaceutics
21(8).
p.4082-4097
- Contribution to journal › Article
-
Exploring the Functional Landscape of the p53 Regulatory Domain : The Stabilizing Role of Post-Translational Modifications
(2024)
In Journal of Chemical Theory and Computation
20(14).
p.5842-5853
- 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
-
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
-
Interplay of halogen bonding and solvation in protein-ligand binding
(2024)
In iScience
27(4).
- Contribution to journal › Article
-
Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
(2024)
In Journal of Chemical Theory and Computation
20(6).
- Contribution to journal › Article
-
Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation
(2024)
In Journal of Chemical Theory and Computation
20(3).
p.1423-1433
- 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
-
Unraveling the Binding Mode of Cyclic Adenosine–Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations
(2024)
In Molecules
29(11).
- Contribution to journal › Article
-
Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
(2024)
In Inorganic Chemistry
63(34).
p.15951-15963
- Contribution to journal › Article
-
Cluster Formation Induced by Local Dielectric Saturation in Restricted Primitive Model Electrolytes
(2024)
In The Journal of Physical Chemistry Letters
15(32).
p.8326-8333
- Contribution to journal › Article
-
Perspective: multi-configurational methods in bio-inorganic chemistry
(2024)
In Physical Chemistry Chemical Physics
26(25).
p.17443-17455
- Contribution to journal › Scientific review
-
Using Iron L-Edge and Nitrogen K-Edge X-ray Absorption Spectroscopy to Improve the Understanding of the Electronic Structure of Iron Carbene Complexes
(2024)
In Inorganic Chemistry
63(27).
p.12457-12468
- Contribution to journal › Article
-
QM/MM Studies of Nitrogenase
(2024)
- Thesis › Doctoral thesis (compilation)
-
An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes
(2024)
In Physical Chemistry Chemical Physics
26(29).
p.19921-19933
- Contribution to journal › Article
-
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
-
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
- 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
-
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
-
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
-
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
-
Ground State Configurations and Metastable Phases of Charged Linear Rods
(2023)
In ACS Omega
8(6).
p.6040-6051
- Contribution to journal › Article
-
Computational Studies of Metalloenzymes
(2023)
- Thesis › Doctoral thesis (compilation)
-
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
-
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
-
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
-
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
-
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)
-
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
-
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
-
Histidine oxidation in lytic polysaccharide monooxygenase
(2023)
In Journal of Biological Inorganic Chemistry
28(3).
p.317-328
- Contribution to journal › Article
-
A study of hydroelastic fluid-structure interaction with application to immersed cantilevers
(2023)
- Thesis › Doctoral thesis (compilation)
-
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
-
An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
(2023)
In The Journal of chemical physics
159(11).
- 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
-
Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
(2023)
In Electrochimica Acta
437.
- Contribution to journal › Article
-
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
(2023)
In Physical Chemistry Chemical Physics
25(8).
p.6153-6163
- Contribution to journal › Article
-
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
-
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
(2023)
In Molecules
28(1).
- 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
-
Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
(2023)
In Journal of Physical Chemistry A
127(44).
p.9381-9388
- 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
-
A numerical study on orientational arrest and size segregation of dense particle flows using discrete element modeling
(2023)
- Thesis › Licentiate thesis
-
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
-
Phase transitions of ionic fluids in nanoporous electrodes
(2023)
In European Physical Journal E
46(10).
- 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
- 2022
-
Combining crystallography with quantum mechanics
(2022)
In Current Opinion in Structural Biology
72.
p.18-26
- Contribution to journal › Scientific review
-
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
(2022)
In Physical chemistry chemical physics : PCCP
24(48).
p.29471-29479
- Contribution to journal › Article
-
Hybrids between Rubus caesius and Rubus sect. Corylifolii (Rosaceae) and their relation to R. cyclomorphus, R. tiliaster, R. glauciformis, R. slesvicensis and R. firmus
(2022)
In Nordic Journal of Botany
2022(12).
- Contribution to journal › Article
-
Ultrafast laser spectroscopy uncovers mechanisms of light energy conversion in photosynthesis and sustainable energy materials
(2022)
In Chemical Physics Reviews
3(4).
- Contribution to journal › Article
-
Bone mineral : A trojan horse for bone cancers. Efficient mitochondria targeted delivery and tumor eradication with nano hydroxyapatite containing doxorubicin
(2022)
In Materials Today Bio
14.
- Contribution to journal › Article
-
Towards a multiconfigurational description of the electronic structure in solids
(2022)
- Thesis › Doctoral thesis (compilation)
-
Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand
(2022)
In Chemistry - A European Journal
28(14).
- Contribution to journal › Article
-
Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments
(2022)
In Frontiers in Molecular Biosciences
9.
- Contribution to journal › Article
-
From dilute to concentrated solutions of intrinsically disordered proteins: Sample preparation and data collection
(2022)
In Methods in Enzymology
677.
p.457-478
- Chapter in Book/Report/Conference proceeding › Book chapter
-
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
(2022)
In Physical Chemistry Chemical Physics
24(41).
p.25588-25601
- Contribution to journal › Article
-
Extending relativistic linear response theory to address solvent effects
(2022)
- Thesis › Doctoral thesis (compilation)
-
QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase
(2022)
In Inorganic Chemistry
61(45).
p.18067-18076
- Contribution to journal › Article
-
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
(2022)
In Angewandte Chemie (International edition)
61(39).
- Contribution to journal › Article
-
A modified Jarzynski free-energy estimator to eliminate non-conservative forces and its application in nanoparticle-membrane interactions
(2022)
In Physical Chemistry Chemical Physics
24(6).
p.3647-3654
- Contribution to journal › Article
-
Anion-cation contrast of small molecule solvation in salt solutions
(2022)
In Physical Chemistry Chemical Physics
24(5).
p.3238-3249
- Contribution to journal › Article
-
Polymer-Mediated Interactions and Phase Behaviour of Polymer-Particle Dispersions
(2022)
- Thesis › Doctoral thesis (compilation)
-
Clustering and cross-linking of the wheat storage protein α-gliadin : A combined experimental and theoretical approach
(2022)
In International Journal of Biological Macromolecules
211.
p.592-615
- Contribution to journal › Article
-
Assessing the structural and dynamical properties of concentrated solutions of the disordered proteins Histatin 5 and its tandem repeat
(2022)
- Thesis › Doctoral thesis (compilation)
-
Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioning
(2022)
In International Journal of Biological Macromolecules
211.
p.506-513
- Contribution to journal › Article
-
Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
(2022)
In Journal of Chemical Theory and Computation
18(6).
p.3671-3686
- Contribution to journal › Article
-
Electronic polarization effects on membrane translocation of anti-cancer drugs
(2022)
In Physical Chemistry Chemical Physics
24(20).
p.12281-12292
- Contribution to journal › Article
-
Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids
(2022)
In Journal of Chemical Theory and Computation
18(6).
p.3766-3780
- Contribution to journal › Article
-
Electro-mechanically switchable hydrocarbons based on [8]annulenes
(2022)
In Nature Communications
13(1).
- Contribution to journal › Article
-
Computational protein crystallography : How to get the most out of your data
(2022)
- Thesis › Doctoral thesis (compilation)
-
Interfacial behaviours of ionic fluids : Theory and simulations
(2022)
- Thesis › Doctoral thesis (compilation)
-
Modeling of inorganic ions in aqueous solution
(2022)
- Thesis › Doctoral thesis (compilation)
-
Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
(2022)
In Journal of the American Chemical Society
144(7).
p.2921-2932
- Contribution to journal › Article
-
Benchmarking ANO-R basis set for multiconfigurational calculations
(2022)
In Electronic Structure
4(1).
- Contribution to journal › Article
-
Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
(2022)
In Solid State Phenomena
338.
p.123-128
- Contribution to journal › Article
-
Borylation in the Second Coordination Sphere of FeIICyanido Complexes and Its Impact on Their Electronic Structures and Excited-State Dynamics
(2022)
In Inorganic Chemistry
61(40).
p.15853-15863
- Contribution to journal › Article
-
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
(2022)
In ACS Physical Chemistry Au
2(3).
p.247-259
- Contribution to journal › Article
-
Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
(2022)
In Frontiers in Chemistry
10.
- Contribution to journal › Article
-
A program system for self-consistent embedded potentials for ionic crystals
(2022)
In Chemical Physics
562.
- Contribution to journal › Article