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Journal of Chemical Theory and Computation|March 7, 2024
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large SystemsTosaporn Sattasathuchana, Peng Xu, Colleen Bertoni, et al.The Journal of Chemical Physics|April 26, 2023
Multi-level parallelization of quantum-chemical calculationsDmitri G Fedorov, Buu Q PhamThe Journal of Chemical Physics|April 28, 2023
Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller-Plesset perturbation methodBuu Q Pham, Laura Carrington, Ananta Tiwari, et al.Physical Chemistry Chemical Physics : PCCP|February 8, 2013
Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectraAlister J Page, Chien-Pin Chou, Buu Q Pham, et al.Journal of Computational Chemistry|June 18, 2014
Density functional theory study on mechanisms of epoxy-phenol curing reactionMy-Phuong Pham, Buu Q Pham, Lam K Huynh, et al.Journal of Chemical Theory and Computation|October 26, 2021
Electronic Structure Theory Calculations Using Modern Architectures: KNL vs HaswellTaylor Harville, Mark S GordonThe Journal of Physical Chemistry. A|August 25, 2006
Methanol-water mixtures: a microsolvation study using the effective fragment potential methodIvana Adamovic, Mark S GordonThe Journal of Chemical Physics|December 3, 2008
Reaction mechanism of the direct gas phase synthesis of H(2)O(2) catalyzed by Au(3)Bosiljka Njegic, Mark S GordonThe Journal of Chemical Physics|December 3, 2008
Predicting accurate vibrational frequencies for highly anharmonic systemsBosiljka Njegic, Mark S GordonJournal of Chemical Theory and Computation|October 25, 2023
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP DirectivesDipayan Datta, Mark S GordonPageof 25