Results 21 to 30 of about 487,810 (325)

Partition theory: A very simple illustration [PDF]

, 2007
We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)].
Burke, Kieron, Cohen, Morrel H., Wasserman, Adam   +2 more
core   +1 more source

Shining light on the microscopic resonant mechanism responsible for cavity-mediated chemical reactivity [PDF]

Nature Communications, 2021
Strong light–matter interaction in cavity environments is emerging as a promising approach to control chemical reactions in a non-intrusive and efficient manner.
C. Schäfer, Johannes Flick, Enrico Ronca, P. Narang, Á. Rubio   +4 more
semanticscholar   +1 more source

Relative Stability and Local Curvature Analysis in Carbon Nanotori [PDF]

, 2015
We introduce a concise formalism to characterize nanometer-sized tori based on carbon nanotubes and to determine their stability by combining {\em ab initio} density functional calculations with a continuum elasticity theory approach that requires only ...
Chuang, Chern, Guan, Jie, Jin, Bih-Yaw, Tomanek, David, Witalka, David, Zhu, Zhen   +5 more
core   +2 more sources

Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET

Pharmaceuticals, 2022
Bioactive peptides are chemical compounds created through the covalent bonding of amino acids, known as amide or peptide bonds. Due to their unusual chemistry and various biological effects, marine bioactive peptides have garnered considerable research ...
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Environment-mediated structure, surface redox activity and reactivity of ceria nanoparticles [PDF]

, 2013
Nanomaterials, with potential application as bio-medicinal agents, exploit the chemical properties of a solid, with the ability to be transported (like a molecule) to a variety of bodily compartments.
Asati, Cornell, Das, Dean C. Sayle, Feng, Gale, Günter Möbus, Harding, Humphrey, Jacobson, Karakoti, Mai, Marco Molinari, Migani, Mobus, Molinari, Momma, Nolan, Patil, Patil, Pedone, Sayle, Sayle, Sayle, Sayle, Shibata, Soumen Das, Stack, Stark, Stephen C. Parker, Sudipta Seal, Thi X. T. Sayle, Umananda M. Bhatta, Vyas, Walsh, Watson, Xu, Yoshida, Zhang, Zhang, Zhou   +40 more
core   +1 more source

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

Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethylene [PDF]

, 2014
Using time dependent density functional theory (TDDFT) we examine the energy, angular and time-resolved photoelectron spectra (TRPES) of ethylene in a pump-probe setup.
Crawford-Uranga, Alison, De Giovannini, Umberto, Kurth, Stefan, Mowbray, Duncan John, Rubio, Angel   +4 more
core   +2 more sources

Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity [PDF]

Journal of Chemical Information and Modeling, 2021
There is a lack of scalable quantitative measures of reactivity that cover the full range of functional groups in organic chemistry, ranging from highly unreactive C-C bonds to highly reactive naked ions. Measuring reactivity experimentally is costly and
Mohammadamin Tavakoli, Aaron Mood, D. V. Vranken, P. Baldi   +3 more
semanticscholar   +1 more source

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

A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2) [PDF]

, 2018
Indexación: Scopus.A theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the ...
Candia, L.G., Ghamami, S., Govindarajan, M., Lashgari, A., Romero, P.M., Salgado-Morán, G.   +5 more
core   +2 more sources