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Journal of Computational Chemistry|October 21, 2018
UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2 O2 (NHCHCO2 )4 : Scope and applicability of Heisenberg modelTakashi Kawakami, Koichi Miyagawa, Sandeep Sharma, et al.Journal of Computational Chemistry|October 21, 2018
Theoretical study of proton coupled electron transfer reaction in the light state of the AppA BLUF photoreceptorYang Xu, Peng Bao, Kai Song, et al.Journal of Computational Chemistry|November 11, 2018
Enhanced sampling method in molecular simulations using genetic algorithm for biomolecular systemsYoshitake Sakae, John E Straub, Yuko OkamotoJournal of Computational Chemistry|November 11, 2018
Theoretical study of lanthanide-based in vivo luminescent probes for detecting hydrogen peroxideMiho Hatanaka, Tomonari WakabayashiJournal of Computational Chemistry|November 11, 2018
Massively parallelization strategy for material simulation using high-dimensional neural network potentialCheng Shang, Si-Da Huang, Zhi-Pan LiuJournal of Computational Chemistry|February 25, 2017
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3Saswata Dasgupta, John M HerbertJournal of Computational Chemistry|February 25, 2017
Calculations of solid-state 43 Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionalsSean T Holmes, Shi Bai, Robbie J Iuliucci, et al.Journal of Computational Chemistry|March 1, 2017
Modeling adsorbate-induced property changes of carbon nanotubesLynn Groß, Marc Philipp Bahlke, Torben Steenbock, et al.Journal of Computational Chemistry|April 6, 2017
A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of Si12 C12 nanostructureZhifeng Lin, Tian Lu, Xun-Lei DingJournal of Computational Chemistry|February 26, 2017
Systematic derivation of implicit solvent models for the study of polymer collapseBin Song, Nathaniel Charest, Herbert Alexander Morriss-Andrews, et al.Pageof 595