Results 21 to 30 of about 11,397,539 (252)

Experimental quantum chemistry and chemical reactivity (Chapter 17)

, 2023
This chapter describes a framework for chemical bonding analysis called Experimental Quantum Chemistry (EQC). In EQC, energies of atoms and molecules are partitioning into terms that can be both quantum mechanically calculated and experimentally ...
Rahm, Martin, Rahm, Martin,
core   +1 more source

Graph transformer neural network for chemical reactivity prediction [PDF]

, 2023
Optimizing the properties of advanced drug candidates can be facilitated by directly introducing certain chemical groups without having to synthesize the molecules from scratch.
David B., Konrad, Uwe, Grether, David F., Nippa, Gisbert, Schneider, Jens, Wolfard, Oliver, Scheidegger, Rainer E., Martin, Alex T., Müller, Clemens, Isert, Kenneth, Atz, Martin, Binder   +10 more
core   +2 more sources

Descriptores globales y locales de la reactividad para el diseño de nuevos fármacos anticancerosos basados en cis-platino(II)

Química Nova, 2013
Density functional theory was used to investigate the global and local reactivity of some cis-platinum(II) complexes including anticancer drugs, such as cisplatin and carboplatin.
Jesús M. López, Adolfo E. Ensuncho, Juana R. Robles   +2 more
doaj   +1 more source

Understanding chemical reactivity in extended systems: exploring models of chemical softness in carbon nanotubes [PDF]

, 2018
Chemical reactivity towards electron transfer is captured by the Fukui function. However, this is not well defined when the system or its ions have degenerate or pseudo-degenerate ground states.
Ayers, Paul W., Fuentealba Rosas, Patricio, Cárdenas Valencia, Carlos, Contreras, Julia, Muñoz, Macarena, Fuentealba, Patricio, Gomez, Tatiana, Cárdenas, Carlos, Gómez T., Ayers P.W., Muñoz M., Cárdenas C., Contreras J., Cárdenas-Valencia, Carlos Alberto, Múñoz, Macarena [Univ Mayor, Nucleo Matemat Fis & Estadist, Fac Ciencias, Manuel Montt 367, Santiago, Chile], Ayers, Paul W, Fuentealba P., Cárdenas, Carlos, Contreras-Garcia, Julia   +18 more
core   +2 more sources

Phase Equalization, Charge Transfer, Information Flows and Electron Communications in Donor–Acceptor Systems

Applied Sciences, 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.
Roman F. Nalewajski
doaj   +1 more source

Theory of Thermo- and Photo-Chemical Reactivity and Its Applications [PDF]

A theory of the chemical reactivity for thermo- and photo-chemical reactions is formulated in terms of the Green’s function and applied to recent observations: the photo-magnetization of a molecular crystal obtained by reduction from 2,2′-biindenyl ...
Aono, Shigeyuki
core   +2 more sources

Valence atom with bohmian quantum potential: the golden ratio approach

Chemistry Central Journal, 2012
Background The alternative quantum mechanical description of total energy given by Bohmian theory was merged with the concept of the golden ratio and its appearance as the Heisenberg imbalance to provide a new density-based description of the valence ...
Putz Mihai V
doaj   +1 more source

A DFT Evaluation of Molecular Reactivity of Volatile Organic Compounds in Support of Chemical Ionization Mass Spectrometry [PDF]

, 2022
Gas-phase molecular properties of volatile organic compounds (VOCs) play an important role in the selection of gas-phase reagent ions for chemical ionization mass spectrometry (CI-MS).
MANJEET, BHATIA, MANJEET BHATIA
core   +2 more sources

Changes in Structure and Reactivity of Ng2 Encapsulated in Fullerenes: A Density Functional Theory Study

Frontiers in Chemistry, 2020
Noble gas can be no noble in certain situations from the perspective of structure, bonding, and reactivity. These situations could be extreme experimental conditions or others.
Meng Li, Xin He, Bin Wang, Dongbo Zhao, Chunying Rong, Pratim K. Chattaraj, Shubin Liu   +6 more
doaj   +1 more source

Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT

Journal of Chemistry, 2018
This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity
Juan Frau, Daniel Glossman-Mitnik
doaj   +1 more source