Results 31 to 40 of about 546,805 (215)

Theoretical Study for Chemical Reactivity Descriptors of Tetrathiafulvalene in gas phase and solvent phases based on Density Functional Theory

, 2021
The aim of the study is to investigate the effects of solvent polarity on the frontier molecular orbitals energy gap and global chemical reactivity of Tetrathiafulvalene in order to understand the stability and reactivity of Tetrathiafulvalene in a ...
Hanaa Shahab, Yousif M. Husain
semanticscholar   +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

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

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

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

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

Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors

, 2018
This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the Solvation Model based on Density (SMD) for the computation of the structure, molecular properties and ...
J. Frau, N. Flores-Holguín, D. Glossman‐Mitnik   +2 more
semanticscholar   +1 more source

Reactivity Boundaries to Separate the Fate of a Chemical Reaction Associated with an Index-two saddle [PDF]

, 2013
Reactivity boundaries that divide the destination and the origin of trajectories are of crucial importance to reveal the mechanism of reactions. We investigate whether such reactivity boundaries can be extracted for higher index saddles in terms of a ...
Kawai, Shinnosuke, Komatsuzaki, Tamiki, Li, Chun-Biu, Nagahata, Yutaka, Teramoto, Hiroshi   +4 more
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