Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Edwin Posada"'
Publikováno v:
Revista Colombiana de Química, Vol 40, Iss 1, Pp 35-45 (2011)
En este trabajo se presenta una versiónrediseñada y optimizada del programaAPMO (Any Particle Molecular Orbital).APMO es una implementación computacionaldel método del orbital molecularnuclear y electrónico (OMNE) en nivelesde teoría Hartree-Fo
Externí odkaz:
https://doaj.org/article/a45f7feb1dbb4d238cde2860601d1ce1
Publikováno v:
Frontiers in Oncology, Vol 14 (2024)
Externí odkaz:
https://doaj.org/article/877b7439e6fb403fbe50735d7b242457
Publikováno v:
The Journal of chemical physics. 148(8)
The any particle molecular orbital grid-based Hartree-Fock approach (APMO-GBHF) is proposed as an initial step to perform multi-component post-Hartree-Fock, explicitly correlated, and density functional theory methods without basis set errors. The me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9a0f44bd3ddb4aa34be8287eaf4d51d
https://pubmed.ncbi.nlm.nih.gov/29495795
https://pubmed.ncbi.nlm.nih.gov/29495795
Autor:
Félix Moncada, Néstor F. Aguirre, Roberto Flores-Moreno, Manuel Díaz-Tinoco, Sergio A. González, Jonathan Romero, Jorge Charry, Edwin Posada, Andrés Reyes
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
7 pags.; 7 figs.
LOWDIN is a computational program that implements the Any Particle Molecular Orbital (APMO) method. The current version of the code encompasses Hartree-Fock, second-order Møller-Plesset, configuration interaction, density funct
LOWDIN is a computational program that implements the Any Particle Molecular Orbital (APMO) method. The current version of the code encompasses Hartree-Fock, second-order Møller-Plesset, configuration interaction, density funct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::adcb5474fd1beedb6fb762f8a3adadb8
https://doi.org/10.1002/qua.24500
https://doi.org/10.1002/qua.24500
Publikováno v:
Chemical Physics. 400:103-107
An efficient nuclear molecular orbital methodology is presented. This approach combines an auxiliary density functional theory for electrons (ADFT) and a localized Hartree product (LHP) representation for the nuclear wave function. A series of test c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::627023ebe15275020f46cb6a6753b677
https://doi.org/10.1016/j.chemphys.2012.03.005
https://doi.org/10.1016/j.chemphys.2012.03.005
Publikováno v:
The journal of physical chemistry. A. 118(40)
The any-particle molecular orbital method at the full configuration interaction level has been employed to study atoms in which one electron has been replaced by a negative muon. In this approach electrons and muons are described as quantum waves. A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26d56d460c36ab43d7e7b817e55f0e3a
https://pubmed.ncbi.nlm.nih.gov/25188920
https://pubmed.ncbi.nlm.nih.gov/25188920
Autor:
Andrés Reyes, María Pilar de Lara-Castells, Edwin Posada, Alexander O. Mitrushchenkov, Pablo Villarreal, Néstor F. Aguirre, Gerardo Delgado-Barrio, Malgorzata Biczysko
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
An interface between the APMO code and the electronic structure package MOLPRO is presented. The any particle molecular orbital APMO code [González et al., Int. J. Quantum Chem. 108, 1742 (2008)] implements the model where electrons and light nuclei
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1a3e0eab7b7c7024f44345198b4546a3
http://hdl.handle.net/10261/87471
http://hdl.handle.net/10261/87471
Publikováno v:
The Journal of chemical physics. 137(7)
In this work we propose an extended propagator theory for electrons and other types of quantum particles. This new approach has been implemented in the LOWDIN package and applied to sample calculations of atomic and small molecular systems to determi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97405565ea26ce09c8add49927f1c6ce
https://pubmed.ncbi.nlm.nih.gov/22920101
https://pubmed.ncbi.nlm.nih.gov/22920101
Autor:
Na Sun, Yi-Te Lee, Ryan Y. Zhang, Rueihung Kao, Pai-Chi Teng, Yingying Yang, Peng Yang, Jasmine J. Wang, Matthew Smalley, Pin-Jung Chen, Minhyung Kim, Shih-Jie Chou, Lirong Bao, Jing Wang, Xinyue Zhang, Dongping Qi, Juvelyn Palomique, Nicolas Nissen, Steven-Huy B. Han, Saeed Sadeghi, Richard S. Finn, Sammy Saab, Ronald W. Busuttil, Daniela Markovic, David Elashoff, Hsiao-hua Yu, Huiying Li, Anthony P. Heaney, Edwin Posadas, Sungyong You, Ju Dong Yang, Renjun Pei, Vatche G. Agopian, Hsian-Rong Tseng, Yazhen Zhu
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-12 (2020)
Extracellular vesicles (EVs) are present in circulation at relatively early stages of disease, providing potential opportunities for early cancer diagnosis. Here, the authors report a covalent chemistry-based hepatocellular carcinoma (HCC)-specific E
Externí odkaz:
https://doaj.org/article/7cae50dc76a9464fb0cb00c27a2f9b1f
Autor:
Neil Bhowmick, Edwin Posadas, Leigh Ellis, Stephen J Freedland, Dolores Di Vizio, Michael R Freeman, Dan Theodorescu, Robert Figlin, Jun Gong
Publikováno v:
Frontiers in Bioscience-Elite, Vol 15, Iss 1, p 2 (2023)
Glutamine is a conditionally essential amino acid important for cancer cell proliferation through intermediary metabolism leading to de novo synthesis of purine and pyrimidine nucleotides, hexosamine biosytnehsis, fatty acid synthesis through reducti
Externí odkaz:
https://doaj.org/article/9ae98a7503054195bf56c3fa1525c21f