Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Leila Pujal"'
Publikováno v:
Inquiry@Queen's Undergraduate Research Conference Proceedings. 17
Discovering and characterizing novel compounds to serve society is the overarching goal of chemical sciences. Nowadays, experimental and computational methods provide complementary approaches for navigating the vast diversity of chemical space to ide
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ff2e54317fa3680f61ba62e65177b3e
https://doi.org/10.24908/iqurcp16340
https://doi.org/10.24908/iqurcp16340
Publikováno v:
Conceptual Density Functional Theory. :649-661
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4197c48c7e03535e613b03ba3ce86eae
https://doi.org/10.1002/9783527829941.ch32
https://doi.org/10.1002/9783527829941.ch32
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48dd74d1bf7a42b391f021e6022a435b
https://doi.org/10.1002/jcc.26468
https://doi.org/10.1002/jcc.26468
Autor:
Leila Pujal, Maximilian van Zyl, Esteban Vöhringer-Martinez, Toon Verstraelen, Patrick Bultinck, Paul W. Ayers, Farnaz Heidar-Zadeh
Publikováno v:
JOURNAL OF CHEMICAL PHYSICS
We develop a variational procedure for the iterative Hirshfeld (HI) partitioning scheme. The main practical advantage of having a variational framework is that it provides a formal and straightforward approach for imposing constraints (e.g., fixed ch
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6ae4a90c37629f781541b81d12c9fb4
https://doi.org/10.1063/5.0089466
https://doi.org/10.1063/5.0089466