Zobrazeno 1 - 10
of 55
pro vyhledávání: '"A. J. W. Thom"'
Autor:
J. S. Spencer, N. S. Blunt, W. A. Vigor, Fionn D. Malone, W. M. C. Foulkes, James J. Shepherd, A. J. W. Thom
Publikováno v:
Journal of Open Research Software, Vol 3, Iss 1, Pp e9-e9 (2015)
The HANDE quantum Monte Carlo project offers accessible stochastic algorithms for general use for scientists in the field of quantum chemistry. HANDE is an ambitious and general high-performance code developed by a geographically-dispersed team with
Externí odkaz:
https://doaj.org/article/76bb234af30741a79d5c85ac681fdcb9
Publikováno v:
Physical Review Research, Vol 4, Iss 2, p 023243 (2022)
Unitary coupled cluster (UCC) approaches are an appealing route to utilizing quantum hardware to perform quantum chemistry calculations, as quantum computers can in principle perform UCC calculations in a polynomially scaling fashion, as compared wit
Externí odkaz:
https://doaj.org/article/6a678078cd704444811b0de8a13ff418
Autor:
Maria-Andreea Filip, Alex J. W. Thom
The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of expressing a multi-configurational wavefunction in the fundamentally s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ecf5242055e93da9d9a11dcd9e2431d5
Publikováno v:
The journal of physical chemistry. C, Nanomaterials and interfaces. 126(33)
Electrochemical carbon dioxide capture recently emerged as a promising alternative approach to conventional energy-intensive carbon-capture methods. A common electrochemical capture approach is to employ redox-active molecules such as quinones. Upon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::565168024621ad3dd7523f22a084da14
https://pubmed.ncbi.nlm.nih.gov/36051254
https://pubmed.ncbi.nlm.nih.gov/36051254
Publikováno v:
Physical Review E. 105
In quantum Monte Carlo (QMC) methods, energy estimators are calculated as (functions of) statistical averages of quantities sampled during a calculation. Associated statistical errors of these averages are often estimated. This error estimation is no
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f7a6751ffab3523642d12293b4daa0c4
https://doi.org/10.1103/physreve.105.045313
https://doi.org/10.1103/physreve.105.045313
Electrochemical carbon dioxide capture has recently emerged as a promising alternative approach to conventional energy-intensive carbon capture methods. A common electrochemical capture approach is to employ redox-active molecules such as quinones. U
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::73b90b089abd7b9294bde8ab8f576f99
https://doi.org/10.26434/chemrxiv-2022-8zt6r-v2
https://doi.org/10.26434/chemrxiv-2022-8zt6r-v2
Publikováno v:
Journal of Chemical Theory and Computation. 16:7400-7412
Self-consistent-field (SCF) approximations formulated using Hartree-Fock (HF) or Kohn-Sham density-functional theory (KS-DFT) have the potential to yield multiple solutions. However, the formal relationship between multiple solutions identified using
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9053c44f0cadc5d043a86905fc446500
https://doi.org/10.1021/acs.jctc.0c00822
https://doi.org/10.1021/acs.jctc.0c00822
Autor:
Weitao Yang, Neepa T. Maitra, Matteo Gatti, Emmanuel Fromager, Gianluca Levi, M. J. P. Hodgson, Donald G. Truhlar, Matthew R. Ryder, Nikitas I. Gidopoulos, Lionel Lacombe, Kieron Burke, Duncan Gowland, Trygve Helgaker, Eduardo Maurina Morais, Pina Romaniello, Manasi R. Mulay, Andreas Savin, Paola Gori-Giorgi, Andrew M. Teale, Lucia Reining, Jack Wetherell, Pierre-François Loos, Katarzyna Pernal, Jan Gerit Brandenburg, Nisha Mehta, Filippo Monti, Alex J. W. Thom, Sara Giarrusso, Dumitru Sirbu
Publikováno v:
Faraday Discussions. 224:483-508
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f7ba11691c0a5f37dccba792c1ee107d
https://doi.org/10.1039/d0fd90026e
https://doi.org/10.1039/d0fd90026e
Autor:
Takefumi Yoshida, Brian K. Breedlove, Hiroyoshi Ohtsu, David Chukwuma Izuogu, Alex J. W. Thom, Tadashi Yamaguchi, Hitoshi Abe, Masahiro Yamashita, Habib Md. Ahsan, Haitao Zhang
Publikováno v:
Dalton Transactions. 49(No. 8):2652-2660
An air-stable heterometallic Bi-Pt complex with the formula [BiPt(SAc)5]n (1; SAc = thioacetate) was synthesized. The crystal structure, natural bond orbital (NBO) and local orbital locator (LOL) analyses, localized orbital bonding analysis (LOBA), a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c31d1e20113da0cf548d53b2a484ec84
http://t2r2.star.titech.ac.jp/cgi-bin/publicationinfo.cgi?q_publication_content_number=CTT100859300
http://t2r2.star.titech.ac.jp/cgi-bin/publicationinfo.cgi?q_publication_content_number=CTT100859300
Autor:
Tetsu Sato, Shinya Takaishi, Alex J. W. Thom, Norihisa Hoshino, Goulven Cosquer, Haitao Zhang, Tomoyuki Akutagawa, Yoji Horii, David Chukwuma Izuogu, Ahmed Shabana, Masahiro Yamashita, Hitoshi Abe, Takefumi Yoshida, Kentaro Fuku
Lanthanide (Ln) compounds are common research targets in the field of magnetism and optics. Their properties arise from the electron localized in the f-orbital. Moreover, the effect of the covalency between lanthanide and ligands on magnetism attract
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::04a871982d6bf46938a783f190a40783
https://doi.org/10.26434/chemrxiv-2021-rpkq9
https://doi.org/10.26434/chemrxiv-2021-rpkq9