Showing results (1681-1690 of 5,933) with videos related to
Sort By:
Pageof 594
Journal of Computational Chemistry|December 17, 2019
Oversampling Free Energy Perturbation Simulation in Determination of the Ligand-Binding Free EnergySon Tung Ngo, Trung Hai Nguyen, Nguyen Thanh Tung, et al.Journal of Computational Chemistry|December 18, 2019
A size-modified poisson-boltzmann ion channel model in a solvent of multiple ionic species: Application to voltage-dependent anion channelDexuan Xie, Said H Audi, Ranjan K DashJournal of Computational Chemistry|November 4, 2020
A model electronic Hamiltonian to describe low-lying d-d and metal-to-ligand charge-transfer excited states of [Fe(bpy)3 ]2Satoru Iuchi, Nobuaki KogaJournal of Computational Chemistry|October 24, 2020
Geometric analysis of anharmonic downward distortion following pathsShuichi Ebisawa, Takuro Tsutsumi, Tetsuya TaketsuguJournal of Computational Chemistry|November 24, 2020
Prediction of lattice energy of benzene crystals: A robust theoretical approachAnh L P Nguyen, Thomas G Mason, Benny D Freeman, et al.Journal of Computational Chemistry|November 2, 2020
Comparative DFT study of vibrational, electronic, and optical properties of energetic alkali metal salts based on nitrogen-rich 5-aminotetrazolePrathap Kumar Jharapla, Subrata Mondal, Ganapathy VaitheeswaranJournal of Computational Chemistry|September 4, 2020
Assessing the validity of DLPNO-CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactionsPedro Paiva, Maria J Ramos, Pedro A FernandesJournal of Computational Chemistry|September 28, 2020
Portably parallel construction of a configuration-interaction wave function from a matrix-product state using the Charm++ frameworkTing Wang, Yingjin Ma, Lian Zhao, et al.Journal of Computational Chemistry|September 1, 2020
Toward universal substituent constants: Model chemistry sensitivity of descriptors from the quantum theory of atoms in moleculesKevin M Lefrancois-Gagnon, Robert C MawhinneyJournal of Computational Chemistry|November 20, 2019
Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale PropertiesChaofeng Hou, Chenglong Zhang, Wei Ge, et al.Pageof 594