Zobrazeno 1 - 10
of 409
pro vyhledávání: '"Patrick Bultinck"'
Publikováno v:
Communications Chemistry, Vol 6, Iss 1, Pp 1-9 (2023)
Abstract Vibrational Circular Dichroism (VCD) spectra often differ strongly from one conformer to another, even within the same absolute configuration of a molecule. Simulated molecular VCD spectra typically require expensive quantum chemical calcula
Externí odkaz:
https://doaj.org/article/907f93acdeea489dae109da1320798ac
Autor:
Ewoud De Gussem, Kourosch Abbaspour Tehrani, Wouter A. Herrebout, Patrick Bultinck, Christian Johannessen
Publikováno v:
ACS Omega, Vol 4, Iss 9, Pp 14133-14139 (2019)
Externí odkaz:
https://doaj.org/article/654c84e610d34476a8cec229a2097e5f
Autor:
Donald B. Boyd
Publikováno v:
Journal of Medicinal Chemistry. 47:6433-6433
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a3bc4af185f6d4cf2252f0c0e758064a
https://doi.org/10.1021/jm040170c
https://doi.org/10.1021/jm040170c
Publikováno v:
ACS Omega, Vol 3, Iss 10, Pp 12944-12955 (2018)
Externí odkaz:
https://doaj.org/article/fd92c43532554641b20b7f37c99e86ff
Autor:
Patrick Bultinck, Carlos Cárdenas
Publikováno v:
Conceptual Density Functional Theory. :93-109
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e793f5a9a8f3925ffd15d197f5af786
https://doi.org/10.1002/9783527829941.ch6
https://doi.org/10.1002/9783527829941.ch6
Autor:
Daria Van Hende, Laurent Lemmens, Stijn De Baerdemacker, Dimitri Van Neck, Patrick Bultinck, Guillaume Acke
Publikováno v:
JOURNAL OF COMPUTATIONAL CHEMISTRY
Clar’s aromatic π-sextet rule is a widely used qualitative method for assessing the electronic structure of polycyclic benzenoid hydrocarbons. Unfortunately, many of the quantum chemical concordances for this rule have a limited range of applicabi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b94e8d1471824f89632518e52581113e
https://doi.org/10.1002/jcc.26806
https://doi.org/10.1002/jcc.26806
Publikováno v:
Journal of Chemical Theory and Computation. 17:6808-6818
The failure of many density functional approximations can be traced to their behavior under fractional (spin)population redistributions in the asymptotic limit toward infinite bonding distances, which should obey the flat-plane conditions. However, s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::695babc1aea5c41818073cb925334936
https://doi.org/10.1021/acs.jctc.1c00326
https://doi.org/10.1021/acs.jctc.1c00326
Publikováno v:
Molecular Physics.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f762a4f86cfdc26ce2706d446798b38c
https://doi.org/10.1080/00268976.2022.2134831
https://doi.org/10.1080/00268976.2022.2134831
Near-exact treatment of seniority-zero ground and excited states with a Richardson-Gaudin mean-field
Autor:
Charles-Émile Fecteau, Samuel Cloutier, Jean-David Moisset, Jérémy Boulay, Patrick Bultinck, Alexandre Faribault, Paul A. Johnson
Publikováno v:
JOURNAL OF CHEMICAL PHYSICS
Eigenvectors of the reduced Bardeen-Cooper-Schrieffer (BCS) Hamiltonian, Richardson-Gaudin (RG) states, are used as a variational wavefunction ansatz for strongly correlated electronic systems. These states are geminal products whose coefficients are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6aad6b6b93a3089909a98af2de0b7783
https://pubmed.ncbi.nlm.nih.gov/35597662
https://pubmed.ncbi.nlm.nih.gov/35597662
Autor:
Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Solà, Henrik Ottosson
Publikováno v:
Journal of the American Chemical Society, 2022, vol. 144, núm. 19, p. 8560-8575
Articles publicats (D-Q)
El Bakouri, Ouissam Szczepanik, Dariusz W. Jorner, Kjell Ayub, Rabia Bultinck, Patrick Solà i Puig, Miquel Ottosson, Henrik 2022 Three-Dimensional Fully pi-Conjugated Macrocycles: When 3D-Aromatic and when 2D-Aromatic-in-3D? Journal of the American Chemical Society 144 19 8560 8575
DUGiDocs – Universitat de Girona
instname
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Articles publicats (D-Q)
El Bakouri, Ouissam Szczepanik, Dariusz W. Jorner, Kjell Ayub, Rabia Bultinck, Patrick Solà i Puig, Miquel Ottosson, Henrik 2022 Three-Dimensional Fully pi-Conjugated Macrocycles: When 3D-Aromatic and when 2D-Aromatic-in-3D? Journal of the American Chemical Society 144 19 8560 8575
DUGiDocs – Universitat de Girona
instname
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Several fully pi-conjugated macrocycles with puckered or cage-type structures were recently found to exhibit aromatic character according to both experiments and computations. We examine their electronic structures and put them in relation to 3D-arom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68846d4395cc4a25037b0d18a48b9543
http://hdl.handle.net/10256/21205
http://hdl.handle.net/10256/21205
