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Physical Review Letters|October 2, 2019
Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry DilemmaJoonho Lee, Luke W Bertels, David W Small, et al.The Journal of Chemical Physics|February 24, 2019
Mutually polarizable QM/MM model with in situ optimized localized basis functionsJacek Dziedzic, Teresa Head-Gordon, Martin Head-Gordon, et al.The Journal of Physical Chemistry Letters|January 21, 2025
Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion InteractionsJoseph P Heindel, Lukas Kim, Martin Head-Gordon, et al.Journal of the American Chemical Society|March 12, 2004
Aromaticity of four-membered-ring 6pi-electron systems: N2S2 and Li2C4H4Yousung Jung, Thomas Heine, Paul V R Schleyer, et al.The Journal of Chemical Physics|June 24, 2017
Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scatteringAlec F White, Evgeny Epifanovsky, C William McCurdy, et al.Physical Chemistry Chemical Physics : PCCP|September 8, 2020
Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic moleculesTamar Stein, Partha P Bera, Timothy J Lee, et al.Journal of Chemical Theory and Computation|November 29, 2018
Generalized Unitary Coupled Cluster Wave functions for Quantum ComputationJoonho Lee, William J Huggins, Martin Head-Gordon, et al.The Journal of Physical Chemistry Letters|December 15, 2021
Regularized Second-Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Computational CostJames Shee, Matthias Loipersberger, Adam Rettig, et al.Journal of Chemical Theory and Computation|December 2, 2022
Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set LimitJoonho Lee, Adam Rettig, Xintian Feng, et al.The Journal of Physical Chemistry. A|December 8, 2005
Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean fieldGregory J O Beran, Brian Austin, Alex Sodt, et al.Pageof 44