Zobrazeno 1 - 10
of 80
pro vyhledávání: '"Ludwik Komorowski"'
Publikováno v:
ACS Omega, Vol 7, Iss 9, Pp 7745-7758 (2022)
Externí odkaz:
https://doaj.org/article/32409a99a6cc40ddb08d1e60f597314f
Publikováno v:
The Journal of Chemical Physics. 158
Local density functional theory derivatives of the electron density have been calculated analytically for the set of canonical hydrogenic orbitals; original solutions have been obtained using the novel density gradient theorem. Results for the first
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4ffa8e61cba173f781795aa9582a2a0b
https://doi.org/10.1063/5.0142656
https://doi.org/10.1063/5.0142656
Autor:
Piotr Ordon, Ludwik Komorowski
Publikováno v:
Chemical Reactivity ISBN: 9780323902571
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0abf03a04bd01fc772579e9a9359c1d8
https://doi.org/10.1016/b978-0-32-390257-1.00016-4
https://doi.org/10.1016/b978-0-32-390257-1.00016-4
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
Autor:
Piotr Ordon, Ludwik Komorowski
The theoretic foundations of the novel method for the comprehensive studies on the mechanism of the evolution of the electronic structure in a chemical reaction have been presented. Our method provides quantification for both the sequence of bond for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1a371ba60e669acc02a03b47e5320ed7
https://doi.org/10.26434/chemrxiv-2022-lj2g5
https://doi.org/10.26434/chemrxiv-2022-lj2g5
Publikováno v:
ACS omega. 7(9)
Important reactivity measures such as the local softness, the Fukui function, and the global hardness have been calculated directly from first principles with the use of the electron density function, beyond the finite difference approximation. Our r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b1500a5a5ac5b97ac43b73396a3d51a2
https://pubmed.ncbi.nlm.nih.gov/35284764
https://pubmed.ncbi.nlm.nih.gov/35284764
Publikováno v:
The Journal of Physical Chemistry A. 124:328-338
Computational scheme to obtain bond softening index λ, defined within the conceptual DFT, has been obtained with the use of the reaction fragility (RF) concept. Numerical results were obtained with the RF spectra for the proton transfer reaction in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3cf0bd65875a10048f2157fd37cbd2c
https://doi.org/10.1021/acs.jpca.9b09426
https://doi.org/10.1021/acs.jpca.9b09426
Publikováno v:
The journal of physical chemistry. A. 124(6)
The concept of a connectivity matrix, essential for the reaction fragility (RF) spectra technique for monitoring electron density evolution in a chemical reaction, has been supported with a novel formulation for the diagonal matrix elements; their di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b57b8e5ef11b5f9718d98a7d08fae0d9
https://pubmed.ncbi.nlm.nih.gov/31962040
https://pubmed.ncbi.nlm.nih.gov/31962040
Publikováno v:
The journal of physical chemistry. A. 123(19)
The newly developed method of fragility spectra for observation of bond breaking and formation upon a reaction has been applied to the canonical reaction series of the double proton transfer (DPT). Formic acid and its thio-analogues HCXYH (X, Y = O,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f202fd2a34ec519c6c715ed5d349c4a4
https://pubmed.ncbi.nlm.nih.gov/31008601
https://pubmed.ncbi.nlm.nih.gov/31008601
Publikováno v:
The Journal of Physical Chemistry A. 120:3780-3787
Definite algorithms for calculation of the atomic contributions to the reaction force Fξ and the reaction force constant kξ (the first and the second derivatives of the energy over the reaction path step) are presented. The electronic part in the a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae5b1d8dc4185aa90a592c111972e799
https://doi.org/10.1021/acs.jpca.6b03408
https://doi.org/10.1021/acs.jpca.6b03408