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1 .
Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method
저자
by
Buu Q. Pham
;
Laura Carrington
;
Ananta Tiwari
;
Sarom S. Leang
;
Melisa Alkan
, et al.
소스
The Journal of Chemical Physics
. 158
Full Text (AIP)
Scopus
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7 .
Generalized Analytic Approach for Determination of Multidimensional Franck–Condon Factors: Simulated Photoelectron Spectra of Polynuclear Aromatic Hydrocarbons
저자
by
Kim K. Baldridge
;
Tosaporn Sattasathuchana
;
Jay S. Siegel
.
소스
Journal of Chemical Theory and Computation
. 16:4521-4532
Web of Science
Scopus
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5 .
An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory
저자
by
Tosaporn Sattasathuchana
;
Peng Xu
;
Mark S. Gordon
.
소스
The Journal of Physical Chemistry A
. 123:8460-8475
Web of Science
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5 .
Outcomes of OpenMP Hackathon: OpenMP Application Experiences with the Offloading Model (Part I)
저자
by
Melisa Alkan
;
Keren Zhou
;
Christopher S. Daley
;
William Huhn
;
Swaroop Pophale
, et al.
소스
OpenMP: Enabling Massive Node-Level Parallelism ISBN: 9783030852610
IWOMP
DOE / OSTI
Open Access (OpenAIRE)
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7 .
Correction to 'An Efficient Analytic Approach for Calculation of Multi-Dimensional Franck-Condon Factors and Associated Photoelectron Spectra'
저자
by
Tosaporn Sattasathuchana
;
Riccardo Murri
;
Kim K. Baldridge
.
소스
Journal of chemical theory and computation
. 16(7)
Open Access (OpenAIRE)
Scopus
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5 .
Recent developments in the general atomic and molecular electronic structure system
저자
by
Tosaporn Sattasathuchana
;
Laura Carrington
;
Jun Shen
;
Emilie B. Guidez
;
Lyudmila V. Slipchenko
, et al.
소스
The Journal of chemical physics
. 152(15)
Full Text (AIP)
Open Access (OpenAIRE)
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7 .
Computation of host–guest binding free energies with a new quantum mechanics based mining minima algorithm
저자
by
Peng Xu
;
Tosaporn Sattasathuchana
;
Hussna Yasini
;
Kilinoelani Montgomery
;
Iara F. M. Pedreira
, et al.
소스
J Chem Phys
Full Text (AIP)
Open Access (OpenAIRE)
Web of Science
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7 .
Synthesis and full characterization of an iridium B–H activation intermediate of the monocarba-closo-dodecaborate anion
저자
by
Yunjun Shen
;
Tosaporn Sattasathuchana
;
Yani Pan
;
Simon Duttwyler
;
Kim K. Baldridge
, et al.
소스
Chemical Communications
. 53:176-179
Full Text (RSC Gold)
Web of Science
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7 .
On the Origins of Nonradiative Excited State Relaxation in Aryl Sulfoxides Relevant to Fluorescent Chemosensing
저자
by
Laura Zoppi
;
Lijun Yang
;
Nathaniel S. Finney
;
Rahul S. Kathayat
;
Kim K. Baldridge
, et al.
소스
Journal of the American Chemical Society
. 138:15889-15895
Open Access (OpenAIRE)
Web of Science
Scopus
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7 .
An Efficient Analytic Approach for Calculation of Multi-Dimensional Franck-Condon Factors and Associated Photoelectron Spectra
저자
by
Tosaporn Sattasathuchana
;
Riccardo Murri
;
Kim K. Baldridge
.
소스
Journal of chemical theory and computation
. 13(5)
Scopus
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