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ACS 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 ReiherNature Communications|May 27, 2026
Chemical bonding concepts emerge naturally from maximally entangled atomic orbitalsLexin Ding, Eduard Matito, Christian SchillingThe Journal of Physical Chemistry Letters|June 24, 2024
Quantum Information Orbitals (QIO): Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body TrivialityKe Liao, Lexin Ding, Christian SchillingThe Journal of Physical Chemistry Letters|December 4, 2023
Quantum Information-Assisted Complete Active Space Optimization (QICAS)Lexin Ding, Stefan Knecht, Christian SchillingThe Journal of Chemical Physics|June 4, 2020
Nuclear-electronic all-particle density matrix renormalization groupAndrea Muolo, Alberto Baiardi, Robin Feldmann, et al.Pageof 26