Showing results (1531-1540 of 5,977) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|March 19, 2016
PyGlobal: A toolkit for automated compilation of DFT-based descriptorsShilpa R Nath, Sudheer S Kurup, Kaustubh A JoshiJournal of Computational Chemistry|March 20, 2016
Quantum monte carlo study of the energetics of small hydrogenated and fluoride lithium clustersN L Moreira, B G A Brito, J N Teixeira Rabelo, et al.Journal of Computational Chemistry|March 20, 2016
Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the Be(II) complexes of nitrilotriacetic acid and nitrilotri-3-propionic acidIgnacy Cukrowski, Paidamwoyo MangondoJournal of Computational Chemistry|April 20, 2016
CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rhn clustersSudhir K Sahoo, Nisanth N NairJournal of Computational Chemistry|February 26, 2016
LOBSTER: A tool to extract chemical bonding from plane-wave based DFTStefan Maintz, Volker L Deringer, Andrei L Tchougréeff, et al.Journal of Computational Chemistry|April 10, 2016
Walking freely in the energy and temperature space by the modified replica exchange molecular dynamics methodChangjun Chen, Yanzhao HuangJournal of Computational Chemistry|February 19, 2016
Improving B3LYP heats of formation with three-dimensional molecular descriptorsYuwei Zhou, Jianming Wu, Xin XuJournal of Computational Chemistry|July 18, 2015
Molybdatricarbaboranes as examples of isocloso metallaborane deltahedra with three carbon verticesAlexandru Lupan, R Bruce KingJournal of Computational Chemistry|July 26, 2016
The nature of structure and bonding between transition metal and mixed Si-Ge tetramers: A 20-electron superatom systemXiaojun Li, Zhijun Yan, Shuna LiJournal of Computational Chemistry|July 9, 2015
Adsorption-induced changes of intramolecular optical transitions: PTCDA/NaCl and PTCDA/KClManuel Hochheim, Thomas BredowPageof 598