Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Keiran C. Thompson"'
Autor:
Cody R. Aldaz, Dean Lahana, Keiran C. Thompson, Todd J. Martínez, Elisa Pieri, Alexander M. Chang
Publikováno v:
Chemical Science
The ab initio nanoreactor has previously been introduced to automate reaction discovery for ground state chemistry. In this work, we present the nonadiabatic nanoreactor, an analogous framework for excited state reaction discovery. We automate the st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4939fe5e1abdc192bf55d537b078ce40
http://europepmc.org/articles/PMC8171323
http://europepmc.org/articles/PMC8171323
Autor:
Keiran C. Thompson, Amelia Woodward, Benjamin Choi, Augustin Braun, Todd J. Martínez, Hayley Weir
Publikováno v:
Chemical Science
Inputting molecules into chemistry software, such as quantum chemistry packages, currently requires domain expertise, expensive software and/or cumbersome procedures. Leveraging recent breakthroughs in machine learning, we develop ChemPix: an offline
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ccbfbf596e71fbd17a3a393cf621a32
https://doi.org/10.1039/d1sc02957f
https://doi.org/10.1039/d1sc02957f
Publikováno v:
Journal of Chemical Information and Modeling. 60:2126-2137
The encapsulation and commoditization of electronic structure arise naturally as interoperability, and the use of nontraditional compute resources (e.g., new hardware accelerators, cloud computing) remains important for the computational chemistry co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfed90cc2f17d9687c6ba604c5ba9804
https://doi.org/10.1021/acs.jcim.9b01152
https://doi.org/10.1021/acs.jcim.9b01152
Publikováno v:
Journal of Chemical Theory and Computation. 14:1737-1753
Symmetry-adapted perturbation theory (SAPT) is a valuable method for analyzing intermolecular interactions. The functional group SAPT partition (F-SAPT) has been introduced to provide additional insight into the origins of noncovalent interactions. U
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::72aa918e91caff65b4bd92f970442403
https://doi.org/10.1021/acs.jctc.7b01053
https://doi.org/10.1021/acs.jctc.7b01053
Publikováno v:
The Journal of chemical physics. 150(16)
The development of high throughput reaction discovery methods such as the ab initio nanoreactor demands massive numbers of reaction rate calculations through the optimization of minimum energy reaction paths. These are often generated from interpolat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7fa23d73481311c43bdcd21d8fabc66
https://pubmed.ncbi.nlm.nih.gov/31042909
https://pubmed.ncbi.nlm.nih.gov/31042909
Publikováno v:
The Journal of Physical Chemistry A. 108:5564-5572
Resonance Raman (RR) Stokes and anti-Stokes experiments were performed on C 6 0 in benzene, toluene, and CS 2 solutions in the low energy region 240-300 cm - 1 with the laser probing the first-allowed electronic transition, "A". Two bands were eviden
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b2219dacff09a6fadbdf896b3dd8f802
https://doi.org/10.1021/jp036834w
https://doi.org/10.1021/jp036834w
Publikováno v:
Chemical Physics Letters. 370:14-20
The accuracy of expanding the response of a molecule to an external electric field, E , as a power series in the field is investigated in the model hydrogen-bonded complex, ClH:NH 3 . Even at field strengths large enough to cause dramatic structural
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8445027f9973fbbbe6d0e08baa9dd49c
https://doi.org/10.1016/s0009-2614(03)00045-9
https://doi.org/10.1016/s0009-2614(03)00045-9
Publikováno v:
The Journal of Chemical Physics. 108:8302-8316
We present a method for expressing a potential energy surface (PES) for polyatomic molecules as an interpolation of local Taylor expansions in internal coordinates. This approach extends and replaces an earlier method which was only directly applicab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b19172ea2564d6e91e025d357db7f452
https://doi.org/10.1063/1.476259
https://doi.org/10.1063/1.476259
Publikováno v:
The Journal of Chemical Physics. 108:564-578
We present a new method for expressing a molecular potential energy surface (PES) as an interpolation of local Taylor expansions. By using only Cartesian coordinates for the atomic positions, this method avoids redundancy problems associated with the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::11486e16d8cd340d4eeecec4f9765795
https://doi.org/10.1063/1.475419
https://doi.org/10.1063/1.475419
Autor:
Michael A. Collins, Keiran C. Thompson
Publikováno v:
Journal of the Chemical Society, Faraday Transactions. 93:871-878
We present some refinements of a recently developed scheme for interpolating and iteratively improving molecular potential-energy surfaces (PES). By comparison with an analytic surface for the OH+H 2 →H 2 O+H reaction, we show that an accurate and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::394d28e0545e3ed98273d0893a8a0e2f
https://doi.org/10.1039/a606038b
https://doi.org/10.1039/a606038b