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The Journal of Physical Chemistry. A|July 13, 2006
Theoretical study of the electronic gas-phase spectrum of glycine, alanine, and related amines and carboxylic acidsAnders Osted, Jacob Kongsted, Ove ChristiansenPlos One|June 5, 2014
Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibitionVasanthanathan Poongavanam, Casper Steinmann, Jacob KongstedJournal of Chemical Theory and Computation|December 16, 2025
Linear Response Selected Configuration InteractionPeter Reinholdt, Erik Kjellgren, Jacob KongstedJournal of Computational Chemistry|November 28, 2017
Can MM/GBSA calculations be sped up by system truncation?Majda Misini Ignjatović, Paulius Mikulskis, Pär Söderhjelm, et al.Inorganic Chemistry|July 3, 2007
A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenasesClaudio Greco, Maurizio Bruschi, Luca De Gioia, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|September 6, 2006
The role of axial ligands for the structure and function of chlorophyllsJimmy Heimdal, Kasper P Jensen, Ajitha Devarajan, et al.The Journal of Physical Chemistry. B|November 2, 2017
QM/MM Study of the Conversion of Oxophlorin into Verdoheme by Heme OxygenaseFatemeh Sadat Alavi, Mansour Zahedi, Nasser Safari, et al.Journal of Chemical Theory and Computation|November 20, 2015
pH-Induced Modulation of One- and Two-Photon Absorption Properties in a Naphthalene-Based Molecular ProbeN Arul Murugan, Jacob Kongsted, Hans ÅgrenJournal of Chemical Theory and Computation|November 26, 2015
Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different WavelengthsErik Donovan Hedegård, Frank Jensen, Jacob KongstedJournal of Medicinal Chemistry|October 27, 2006
Prediction of activation energies for hydrogen abstraction by cytochrome p450Lars Olsen, Patrik Rydberg, Thomas H Rod, et al.Pageof 47