Showing results (1311-1320 of 11,387) with videos related to
Sort By:
Pageof 1,139
Journal of Chemical Theory and Computation|November 19, 2015
X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theoryRanelka G Fernando, Mary C Balhoff, Kenneth LopataJournal of Chemical Theory and Computation|November 19, 2015
Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular OrbitalsShaopeng Li, Linping Hu, Liang Peng, et al.Journal of Chemical Theory and Computation|November 19, 2015
The Energy Difference between the Triply-Bridged and All-Terminal Structures of Co₄(CO)₁₂, Rh₄(CO)₁₂, and Ir₄(CO)₁₂: A Difficult Test for Conventional Density Functional MethodsHairong Ding, Yunxiang Lu, Yaoming Xie, et al.Journal of Chemical Theory and Computation|November 19, 2015
One-Electron Energies from the Two-Component GW MethodMichael Kühn, Florian WeigendJournal of Chemical Theory and Computation|November 19, 2015
Infrared and Raman Spectroscopy of Liquid Water through "First-Principles" Many-Body Molecular DynamicsGregory R Medders, Francesco PaesaniJournal of Chemical Theory and Computation|November 19, 2015
A Kinetic Monte Carlo Study of Fullerene Adsorption within a Pc-PBBA Covalent Organic Framework and Implications for Electron TransportBrian T Koo, Philip G Berard, Paulette ClancyJournal of Chemical Theory and Computation|November 19, 2015
Biasing Potential Replica Exchange Multisite λ-Dynamics for Efficient Free Energy CalculationsKira A Armacost, Garrett B Goh, Charles L BrooksJournal of Chemical Theory and Computation|November 19, 2015
Prediction of Small Molecule Hydration Thermodynamics with Grid Cell TheoryGeorgios Gerogiokas, Gaetano Calabro, Richard H Henchman, et al.Journal of Chemical Theory and Computation|November 19, 2015
Sensitivity of ab Initio vs Empirical Methods in Computing Structural Effects on NMR Chemical Shifts for the Example of PeptidesChris Vanessa Sumowski, Matti Hanni, Sabine Schweizer, et al.Journal of Chemical Theory and Computation|November 19, 2015
Systematic Study of Locally Dense Basis Sets for NMR Shielding ConstantsDavid M Reid, Rika Kobayashi, Michael A CollinsPageof 1,139