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Nature Communications|June 22, 2024
Nanoscale chemical reaction exploration with a quantum magnifying glassKatja-Sophia Csizi, Miguel Steiner, Markus ReiherACS Central Science|March 14, 2018
The Matter Simulation (R)evolutionAlán Aspuru-Guzik, Roland Lindh, Markus ReiherChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 26, 2011
Identifying protein β-turns with vibrational Raman optical activityThomas Weymuth, Christoph R Jacob, Markus ReiherFaraday Discussions|February 17, 2011
An enquiry into theoretical bioinorganic chemistry: how heuristic is the character of present-day quantum chemical methods?Maren Podewitz, Martin T Stiebritz, Markus ReiherInorganic Chemistry|December 21, 2005
Theoretical study of catalytic dinitrogen reduction under mild conditionsMarkus Reiher, Boris Le Guennic, Barbara KirchnerJournal of Chemical Theory and Computation|November 26, 2015
Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl ComplexesKatharina Boguslawski, Christoph R Jacob, Markus ReiherThe Journal of Physical Chemistry. B|July 30, 2010
A local-mode model for understanding the dependence of the extended amide III vibrations on protein secondary structureThomas Weymuth, Christoph R Jacob, Markus ReiherThe Journal of Chemical Physics|June 21, 2011
Construction of CASCI-type wave functions for very large active spacesKatharina Boguslawski, Konrad H Marti, Markus ReiherInorganic Chemistry|December 17, 2013
Theoretical 57Fe Mössbauer spectroscopy for structure elucidation of [Fe] hydrogenase active site intermediatesJoël Gubler, Arndt R Finkelmann, Markus ReiherThe Journal of Physical Chemistry. B|April 14, 2009
Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrationsChristoph R Jacob, Sandra Luber, Markus ReiherPageof 27