Juraj Fedor

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

A Practicable Real‐Space Measure and Visualization of Static Electron‐Correlation Effects

Effect of Linseed Supplementation on Total Longissimus Muscle Lipid Composition and Shelf-Life of Beef From Young Maremmana Bulls

Associative Versus Dissociative Mechanisms of Phosphate Monoester Hydrolysis: On the Interpretation of Activation Entropies

Diffractive Imaging of C60 Structural Deformations Induced by Intense Femtosecond Midinfrared Laser Fields

Are Mixed Explicit/Implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models

Why nature really chose phosphate

Quantitative exploration of the molecular origin of the activation of GTPase

Computer Simulation of Liquids

Polarizability effect in strong-field ionization: Quenching of the low-energy structure in C60

Transition from SAMO to Rydberg State Ionization in C₆₀ in Femtosecond Laser Fields

Dineopentyl Phosphate Hydrolysis: Evidence for Stepwise Water Attack

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

Addressing Open Questions about Phosphate Hydrolysis Pathways by Careful Free Energy Mapping

Enzymatic Mechanisms of Phosphate and Sulfate Transfer

Single, double and triple ionization of tetraphenyl iron(III) porphyrin chloride

Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pK_a, Redox Reactions and Solvation Free Energies

Massively parallel molecular-dynamics simulation of ice crystallisation and melting: The roles of system size, ensemble, and electrostatics

Formylglycine, a Post-Translationally Generated Residue with Unique Catalytic Capabilities and Biotechnology Applications

Quantifying the Mechanism of Phosphate Monoester Hydrolysis in Aqueous Solution by Evaluating the Relevant Ab Initio QM/MM Free-Energy Surfaces

A Comprehensive Review on Lipid Oxidation in Meat and Meat Products

Single-Photon Ionization of Organic Molecules Beyond 10 kDa

Macro-atom versus many-electron effects in ultrafast ionization of C60

Effects of Charge Localization on the Orbital Energies of Bithiophene Clusters

On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phosphate Diester Hydrolysis in Solution

Experimental test of recollision effects in double ionization of magnesium by near-infrared circularly polarized fields

Anisotropic hot electron emission from fullerenes

Uptake of atmospheric molecules by ice nanoparticles: Pickup cross sections

The electronic structure of TEMPO, its cation and anion

Oxidation of sterols: Energetics of C–H and O–H bond cleavage

Kinetic-energy release in Coulomb explosion of metastable C3H52+

On the physical properties and mechanism of action of arylsulfate sulfohydrolase II from Aspergillus oryzae

Mass spectrometry of hydrogen bonded clusters of heterocyclic molecules: Electron ionization vs. photoionization