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Journal of Computational Chemistry|September 5, 2019
Water in Ras Superfamily EvolutionKendra Marcus, Carla MattosJournal of Computational Chemistry|August 25, 2019
Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT ExchangeTalapunur Vikramaditya, Shiang-Tai LinJournal of Computational Chemistry|August 6, 2019
Understanding the Role of Surface Oxygen in Hg Removal on Un-Doped and Mn/Fe-Doped CeO2 (111)Ping Liu, Lixia Ling, Hao Lin, et al.Journal of Computational Chemistry|August 3, 2019
Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral ApproachMark A Vincent, Arnaldo F Silva, Paul L A PopelierJournal of Computational Chemistry|May 9, 2015
Force field-dependent solution properties of glycine oligomersJustin A Drake, B Montgomery PettittJournal of Computational Chemistry|May 29, 2015
An analytical bond-order potential for carbonX W Zhou, D K Ward, M E FosterJournal of Computational Chemistry|May 15, 2015
Pteros 2.0: Evolution of the fast parallel molecular analysis library for C++ and pythonSemen O YesylevskyyJournal of Computational Chemistry|May 16, 2015
A DFT study on the insertion of CO2 into styrene oxide catalyzed by 1-butyl-3-methyl-Imidazolium bromide ionic liquidSandro Marmitt, Paulo F B GonçalvesJournal of Computational Chemistry|August 25, 2025
Fisher Information Density Functional TheoryÁ NagyJournal of Computational Chemistry|July 8, 2015
Atomic-resolution dissection of the energetics and mechanism of isomerization of hydrated ATP-Mg(2+) through the SOMA string methodDavide Branduardi, Fabrizio Marinelli, José D Faraldo-GómezPageof 593