Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Taewon David Kim"'
Autor:
Timothy B. Dunn, Ramón Alain Miranda-Quintana, K. Eurídice Juárez-Mercado, José L. Medina-Franco, Chenglong Li, Gustavo M. Seabra, Taewon David Kim
Publikováno v:
Journal of Chemical Information and Modeling. 62:2186-2201
The quantification of chemical diversity has many applications in drug discovery, organic chemistry, food, and natural product chemistry, to name a few. As the size of the chemical space is expanding rapidly, it is imperative to develop efficient met
Autor:
Leila Pujal, Toon Verstraelen, Maarten Cools-Ceuppens, Michael Richer, Esteban Vöhringer-Martinez, Raymundo Hernández-Esparza, Taewon David Kim, Braden D. Kelly, Alireza Tehrani, Paul W. Ayers, Farnaz Heidar-Zadeh, William Adams, Matthew Chan, Valerii S. Chuiko, Fanwang Meng, Xiaotian Derrick Yang, Luis Macaya
Publikováno v:
JOURNAL OF COMPUTATIONAL CHEMISTRY
IOData is a free and open-source Python library for parsing, storing, and converting various file formats commonly used by quantum chemistry, molecular dynamics, and plane-wave density-functional-theory software programs. In addition, IOData supports
Autor:
Taewon David Kim, Ramón Alain Miranda-Quintana, K. Eurídice Juárez-Mercado, José L. Medina-Franco, José J. Naveja, E. Alexis Flores-Padilla
The importance of epigenetic drug and probe discovery is on the rise. This is not only paramount to identify and develop therapeutic treatments associated with epigenetic processes but also to understand the underlying epigenetic mechanisms involved
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f8efef58e7995dfa4fc6f28159d9152
https://doi.org/10.26434/chemrxiv-2021-0pq98
https://doi.org/10.26434/chemrxiv-2021-0pq98
Publikováno v:
Journal of Mathematical Chemistry. 57:1755-1769
We analyze the problem of selecting the model that best describes a given dataset. We focus on the case where the best model is the one with the smallest error, respect to the reference data. To select the best model, we consider two components: (a)
Autor:
Fanwang Meng, Michael Richer, Alireza Tehrani, Jonathan La, Taewon David Kim, Paul W. Ayers, Farnaz Heidar-Zadeh
Publikováno v:
Computer Physics Communications. 276:108334
We present a Flexible Ansatz for N-body Configuration Interaction (FANCI) that includes any multideterminant wavefunction. This ansatz is a generalization of the Configuration Interaction (CI) wavefunction, where the coefficients are replaced by a sp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16e315194b2b54db5716232e0acc67d1
http://arxiv.org/abs/2102.01171
http://arxiv.org/abs/2102.01171
Autor:
Paul A. Johnson, Stijn De Baerdemacker, Peter A. Limacher, Taewon David Kim, Patrick Bultinck, Farnaz Heidar-Zadeh, Paul W. Ayers, Michael Richer, Ramón Alain Miranda-Quintana, Dimitri Van Neck
Publikováno v:
COMPUTATIONAL AND THEORETICAL CHEMISTRY
We discuss some strategies for extending recent geminal-based methods to open-shells by replacing the geminal-creation operators with more general composite boson creation operators, and even creation operators that mix fermionic and bosonic componen
Publikováno v:
Theoretica Chimica Acta
Artículos CONICYT
CONICYT Chile
instacron:CONICYT
Artículos CONICYT
CONICYT Chile
instacron:CONICYT
We provide a new proof for Pearson’s hard/soft acid/base (HSAB) principle. Unlike alternative proofs, we do not presuppose a simplified parabolic dependence on the energy of the system with respect to changes in its number of electrons. Instead, we
Autor:
Cristina E. González-Espinoza, Matthew Chan, Stijn Fias, Michael Richer, Carlos Cárdenas, Taewon David Kim, Esteban Vöhringer-Martinez, Farnaz Heidar-Zadeh, Toon Verstraelen, Anand H. G. Patel, Xiaotian Derrick Yang, Paul W. Ayers, Caitlin Lanssens, Marco Franco-Pérez, Ramón Alain Miranda-Quintana
Publikováno v:
CHEMICAL PHYSICS LETTERS
Chemical Physics Letters
Artículos CONICYT
CONICYT Chile
instacron:CONICYT
Chemical Physics Letters
Artículos CONICYT
CONICYT Chile
instacron:CONICYT
We present explicit formulas for arbitrary-order derivatives of the energy, grand potential, electron density, and higher-order response functions with respect to the number of electrons, and the chemical potential for any smooth and differentiable m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::635b9fc1fdfe5294b4756a7559d418e0
https://biblio.ugent.be/publication/8157993/file/8161072
https://biblio.ugent.be/publication/8157993/file/8161072
Autor:
Paul A. Johnson, Patrick Bultinck, Dimitri Van Neck, Stijn De Baerdemacker, Paul W. Ayers, Taewon David Kim, Peter A. Limacher
Publikováno v:
MOLECULAR PHYSICS
Molecular Physics
Molecular Physics
The orbital dependence of closed-shell wavefunction energies is investigated by performing doubly-occupied configuration interaction (DOCI) calculations, representing the most general class of these wavefunctions. Different local minima are examined
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a2b740a4bf7068d4c21e42cf96e9f7db
https://biblio.ugent.be/publication/4397928/file/4401143
https://biblio.ugent.be/publication/4397928/file/4401143