Zobrazeno 1 - 10
of 235
pro vyhledávání: '"Roman F. Nalewajski"'
Autor:
Roman F. Nalewajski
Publikováno v:
Entropy, Vol 23, Iss 4, p 483 (2021)
In this article, sources of information in electronic states are reexamined and a need for the resultant measures of the entropy/information content, combining contributions due to probability and phase/current densities, is emphasized. Probability d
Externí odkaz:
https://doaj.org/article/cabdb160e67c47cc81ae661d64324d25
Autor:
Roman F. Nalewajski
Publikováno v:
Entropy, Vol 22, Iss 7, p 749 (2020)
The classical (modulus/probability) and nonclassical (phase/current) components of molecular states are reexamined and their information contributions are summarized. The state and information continuity relations are discussed and a nonclassical cha
Externí odkaz:
https://doaj.org/article/e4d0b8ffffd748b1a17893a60d8f7cbe
Autor:
Roman F. Nalewajski
Publikováno v:
Applied Sciences, Vol 10, Iss 10, p 3615 (2020)
Subsystem phases and electronic flows involving the acidic and basic sites of the donor (B) and acceptor (A) substrates of chemical reactions are revisited. The emphasis is placed upon the phase–current relations, a coherence of elementary probabil
Externí odkaz:
https://doaj.org/article/a5c6dcf7f49740329d7b9886947252d9
Autor:
Roman F. Nalewajski
Publikováno v:
Applied Sciences, Vol 9, Iss 6, p 1262 (2019)
Several applications of quantum mechanics and information theory to chemical reactivity problems are presented with emphasis on equivalence of variational principles for the constrained minima of the system electronic energy and its kinetic energy co
Externí odkaz:
https://doaj.org/article/21e6c9ae901a4fe0a3f04da1eb67d424
Autor:
Roman F. Nalewajski
Publikováno v:
International Journal of Molecular Sciences, Vol 3, Iss 4, Pp 237-259 (2002)
Abstract: Recent studies on applications of the information theoretic concepts to molecular systems are reviewed. This survey covers the information theory basis of the Hirshfeld partitioning of molecular electron densities, its generalization to man
Externí odkaz:
https://doaj.org/article/60893fc35ebd4a7eb350890ee29c58a6
Autor:
Roman F. Nalewajski
Publikováno v:
Current Physical Chemistry. 12:95-116
Abstract: The quantum entanglement of molecular fragments in reactive systems is approached. The "external" (inter-fragment) and “internal” (intra-fragment) correlation energies are expressed in terms of the DFT average correlation holes resultin
Autor:
Roman F. Nalewajski
Publikováno v:
Current Physical Chemistry. 12:11-23
Abstract: Finite-difference expressions for the chemical potential (negative electronegativity) and hardness (inverse softness) descriptors of molecular and donor-acceptor systems are summarized and chemically “biased” (informed) and “unbiased
Autor:
James S.M. Anderson, Rodrigo Báez-Grez, Robert Balawender, Prasanta Bandyopadhyay, Yoshio Barrera, Carlos Cárdenas, Jyotirmoy Deb, Frank De Proft, Nidhi Deswal, Harkishan Dua, Jorge Garza, Paul Geerlings, Igor Barden Grillo, Wojciech Grochala, Aabid Hamid, Diego Inostroza, Savaş Kaya, Eugene S. Kryachko, Aleksey E. Kuznetsov, Bruno Landeros-Rivera, Juan Pablo Mojica-Sánchez, Samuel L.C. Moors, Roman F. Nalewajski, Sourav Pal, Debolina Paul, Ricardo Pino-Rios, Gerd Bruno Rocha, Ram Kinkar Roy, Jesús Sánchez-Márquez, Utpal Sarkar, Md. Motin Seikh, Thijs Stuyver, Paweł Szarek, William Tiznado, Gabriel Aires Urquiza-Carvalho, Ruben Van Lommel, Rubicelia Vargas, Margarita Viniegra, Alexander A. Voityuk, László von Szentpály, Sergei F. Vyboishchikov, Osvaldo Yañez
Publikováno v:
Chemical Reactivity ISBN: 9780323902595
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5418f9ce00984519f241640ebccc6ccd
https://doi.org/10.1016/b978-0-32-390259-5.00005-6
https://doi.org/10.1016/b978-0-32-390259-5.00005-6
Autor:
Roman F. Nalewajski
Publikováno v:
Chemical Reactivity ISBN: 9780323902571
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::84e38b724043a491ae8a69ec4dc79feb
https://doi.org/10.1016/b978-0-32-390257-1.00014-0
https://doi.org/10.1016/b978-0-32-390257-1.00014-0
Autor:
Khamdam Akbarov, P.D. Astudillo-Sánchez, Leandro Ayarde-Henríquez, Elyor Berdimurodov, Uğur Bozkaya, Ramon Carbó-Dorca, C. Cárdenas, Andrés Cedillo, Tanmoy Chakraborty, Eduardo Chamorro, Héctor Hernández Corzo, Manuel Díaz-Tinoco, Mario Duque-Noreña, Rocío Durán, R. Flores-Moreno, J.A. Flores-Ramos, Evelio Francisco, Marek Freindorf, P. Fuentealba, Miguel Gallegos, Cristian Guerra, Lei Guo, Savaş Kaya, Abduvali Kholikov, Ludwik Komorowski, Elfi Kraka, Ricardo A. Matute, Á. Nagy, Roman F. Nalewajski, Piotr Ordon, Daniela E. Ortega, J.V. Ortiz, Filip Pawłowski, Ángel Martín Pendás, Patricia Pérez, Martin Rahm, Elizabeth Rincón, J. Valdez-Ruvalcaba, Nery Villegas-Escobar, László von Szentpály, Emily Z. Wang, Yi-Gui Wang
Publikováno v:
Chemical Reactivity ISBN: 9780323902571
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a4e89d07f15f6ecfee335e854eb5fbdc
https://doi.org/10.1016/b978-0-32-390257-1.00005-x
https://doi.org/10.1016/b978-0-32-390257-1.00005-x