Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Andreas V. Copan"'
Autor:
Stephen J. Klippenstein, David H. Bross, Andreas V. Copan, Daniel P. Zaleski, Sarah N. Elliott, Branko Ruscic, Nathan A. Seifert, Lawrence B. Harding, Kevin B. Moore, Hailey R. Weller, Kirill Prozument, Robert W. Field, Raghu Sivaramakrishnan
Publikováno v:
Journal of the American Chemical Society. 143:3124-3142
The development of high-fidelity mechanisms for chemically reactive systems is a challenging process that requires the compilation of rate descriptions for a large and somewhat ill-defined set of reactions. The present unified combination of modeling
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8535e9ae10368700b27c472ac4120b8b
https://doi.org/10.1021/jacs.0c11677
https://doi.org/10.1021/jacs.0c11677
Autor:
Sarah N. Elliott, Kevin B. Moore, Andreas V. Copan, Yuri Georgievskii, Murat Keçeli, Kieran P. Somers, Manik K. Ghosh, Henry J. Curran, Stephen J. Klippenstein
Publikováno v:
Combustion and Flame. :112487
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::39d68fce27369bfa25f3b5519d4648e7
https://doi.org/10.1016/j.combustflame.2022.112487
https://doi.org/10.1016/j.combustflame.2022.112487
Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis
Autor:
Carlo Cavallotti, Kevin B. Moore, Yuri Georgievskii, Henry F. Schaefer, Stephen J. Klippenstein, Andreas V. Copan, Sarah N. Elliott, Murat Keçeli
Large scale implementation of high level computational theoretical chemical kinetics offers the prospect for dramatically improving the fidelity of combustion chemical modeling. To facilitate such efforts, we have developed a suite of codes, collecti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a40dac0855d8e1488047b4a55c0a14c
http://hdl.handle.net/11311/1203899
http://hdl.handle.net/11311/1203899
Publikováno v:
Chemical Physics Letters: X, Vol 3, Iss, Pp-(2019)
There has been a recent surge of interest in using Gaussian process (GP) regression to model chemical energy surfaces. Herein, we discuss an extension of GP modeling called autoregressive Gaussian process (ARGP) modeling, which uses an approximation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b4a89d7a5a305a71e9657a847886d949
http://www.sciencedirect.com/science/article/pii/S2590141919300315
http://www.sciencedirect.com/science/article/pii/S2590141919300315
We present a new approach for simulating X-ray absorption spectra based on linear-response density cumulant theory (LR-DCT) [ Copan , A. V. ; Sokolov , A. Yu. J. Chem. Theory Comput. 2018 , 14 , 4097 - 4108 ]. Our new method combines the LR-ODC-12 fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb3053df2f8f37627ca5364420d054ff
http://arxiv.org/abs/1812.08827
http://arxiv.org/abs/1812.08827
Publikováno v:
Journal of chemical theory and computation. 14(8)
We present a linear-response formulation of density cumulant theory (DCT) that provides a balanced and accurate description of many electronic states simultaneously. In the original DCT formulation, only information about a single electronic state (u
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::932fbb24e1d16ff275dcd91b4136f875
https://pubmed.ncbi.nlm.nih.gov/29928804
https://pubmed.ncbi.nlm.nih.gov/29928804
Publikováno v:
Journal of Chemical Theory and Computation. 10:2389-2398
We present an extensive benchmark study of density cumulant functional theory (DCFT) for thermochemistry and kinetics of closed- and open-shell molecules. The performance of DCFT methods (DC-06, DC-12, ODC-06, and ODC-12) is compared to that of coupl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9edf5ba8de92759443b86afe976afacd
https://doi.org/10.1021/ct5002895
https://doi.org/10.1021/ct5002895
Autor:
Henry F. Schaefer, Andreas V. Copan, Avery E. Wiens, Olivia M. Bernstein, Gustavo J R Aroeira, Jay Agarwal, Elliot C. Rossomme
Publikováno v:
The Journal of Chemical Physics. 148:014305
The methylene amidogen radical (H2CN) plays a role in high-energy material combustion and extraterresterial atmospheres. Recent theoretical work has struggled to match experimental assignments for its CN and antisymmetric CH2 stretching frequencies (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74ee2952eedd885b05b8ae73f62a2df8
https://doi.org/10.1063/1.5004984
https://doi.org/10.1063/1.5004984
Autor:
Zheyue Yang, Beulah S. Narendrapurapu, Nancy A. Richardson, Marissa L. Estep, Henry F. Schaefer, Andreas V. Copan
Publikováno v:
Journal of chemical theory and computation. 9(7)
Density functional theory (DFT) is a widely used method for predicting equilibrium geometries of organometallic compounds involving transition metals, with a wide choice of functional and basis set combinations. A study of the role of basis set size
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dd03221b222d4757c97040c4ca665820
https://pubmed.ncbi.nlm.nih.gov/26583976
https://pubmed.ncbi.nlm.nih.gov/26583976
Peroxy radicals (RO2) are intermediates in fuel combustion, where they engage in efficiency-limiting autoignition reactions. They also participate in atmospheric chemistry leading to the formation of unwanted tropospheric ozone. Advances in spectrosc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::028d79c9a68b3734ccd09c516354ff50