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Angewandte Chemie (International Ed. in English)|November 23, 2017
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane MonooxygenaseLili Cao, Octav Caldararu, Amy C Rosenzweig, et al.
RSC Advances|May 2, 2022
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structuresOctav Caldararu, Majda Misini Ignjatović, Esko Oksanen, et al.
Physical Chemistry Chemical Physics : PCCP|January 13, 2010
On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictionsKestutis Aidas, Kurt V Mikkelsen, Jacob Kongsted
The Journal of Physical Chemistry. B|November 25, 2025
Activation Mechanism of Jumping Spider Rhodopsin-1 Revealed by Classical Molecular DynamicsDuccio Di Prima, Peter Reinholdt, Jacob Kongsted
The Journal of Physical Chemistry. B|March 15, 2024
Color Tuning in Bovine Rhodopsin through Polarizable EmbeddingDuccio Di Prima, Peter Reinholdt, Jacob Kongsted
Journal of Chemical Theory and Computation|November 9, 2018
Modeling of Magnetic Circular Dichroism and UV/Vis Absorption Spectra Using Fluctuating Charges or Polarizable Embedding within a Resonant-Convergent Response Theory FormalismPeter Reinholdt, Morten S Nørby, Jacob Kongsted
The Journal of Physical Chemistry. A|May 26, 2026
Assessment of Excited-State Methods for One- and Two-Photon Absorption in the Retinal Protonated Schiff BaseDuccio Di Prima, Peter Reinholdt, Jacob Kongsted
Physical Chemistry Chemical Physics : PCCP|November 28, 2022
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 studiesAnna Rovaletti, Ulf Ryde, Giorgio Moro, et al.
The Journal of Physical Chemistry. B|June 8, 2010
An MM/3D-RISM approach for ligand binding affinitiesSamuel Genheden, Tyler Luchko, Sergey Gusarov, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|October 1, 2011
Reduction potentials and acidity constants of Mn superoxide dismutase calculated by QM/MM free-energy methodsJimmy Heimdal, Markus Kaukonen, Martin Srnec, et al.
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