Results 91 to 100 of about 546,805 (215)

Bond-Order Time Series Analysis for Detecting Reaction Events in Ab Initio Molecular Dynamics Simulations. [PDF]

, 2020
Ab initio molecular dynamics is able to predict novel reaction mechanisms by directly observing the individual reaction events that occur in simulation trajectories.
Hutchings, Marshall, Liu, Johnson, Qiu, Yudong, Song, Chenchen, Wang, Lee-Ping   +4 more
core   +1 more source

Spectroscopy and Quantum-Dynamics: From Vibrations to Reactions

CHIMIA, 2002
The physical understanding of chemical reactivity builds on the connection between structural and dynamical molecular properties, such as the specific dynamical properties of functional groups which determine a molecule's chemical behavior ...
David Luckhaus
doaj   +1 more source

On topological properties of block shift and hierarchical hypercube networks

Open Physics, 2018
Networks play an important role in electrical and electronic engineering. It depends on what area of electrical and electronic engineering, for example there is a lot more abstract mathematics in communication theory and signal processing and networking ...
Guirao Juan Luis García, Siddiqui Muhammad Kamran, Hussain Asif   +2 more
doaj   +1 more source

Bader's interatomic surface and Bohmian mechanics

, 2002
A Thomas-Fermi statistical analysis of Bader's interatomic surface developed in a previous work (L.Delle Site, Phys.Lett.A 286 61-64 (2001)) is here extended by considering exchange effects and electron density's inhomogeneity at basic level via Thomas ...
Site, L. Delle
core   +1 more source

Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative

Frontiers in Chemistry, 2018
This computational study assessed eight fixed RSH (range-separated hybrid) density functionals that include CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD related to the Def2TZVP basis sets together with the SMD solvation model in the ...
Juan Frau, Daniel Glossman-Mitnik, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

On the status of the Michaelis-Menten equation and its implications for enzymology [PDF]

, 2008
The Michaelis-Menten equation (MME) is considered to be the fundamental equation describing the rates of enzyme-catalysed reactions, and thus the 'physicochemical key' to understanding all life processes.
Sosale Chandrasekhar
core   +1 more source

Predicting toxicity of triazole fungicide: A molecular-based insight into triadimefon and triadimenol

Results in Chemistry
Background: Triazole fungicides, such as triadimefon (TF) and its stereoisomeric metabolite, triadimenol (TN), remain cornerstone agrochemicals. However, their stereochemistry may affect shape reactivity, intermolecular recognition, and ecotoxicity in ...
Áureo B. Souza, Ronaldo G. Freitas Junior, Ana L.M. Monteiro, Leonardo R. de Almeida, Lucas D. Dias, Lucas B. Ribeiro de Carvalho, Hamilton B. Napolitano, Leonardo L. Borges, Antônio S.N. Aguiar   +8 more
doaj   +1 more source

Inter-cluster reactivity of Metallo-aromatic and anti-aromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation

, 2005
Local reactivity descriptors such as the condensed local softness and Fukui function have been employed to investigate the inter-cluster reactivity of the metallo-aromatic (Al4Li- and Al4Na-) and anti-aromatic (Al4Li4 and Al4Na4) compounds.
Aromaticity, Chako S., Chandra A. K., Chen Z., Curioni A., Curioni A., Datta A., De Proft F., De Proft F., For, Fowler P. W., Fowler P. W., Geerlings P., Haskal E. I., Havenith R. W. A., Hohenberg K., Kido J., Krishnamurty S., Kumar V., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Li X., Li X., Lowdin P. O., Lowdin P. O., Mendez F., Nembach E., Nguyen L. T., Parr R. G., Parr R. G., Parr R. G., Parr R. G., Parr R. G., Pearson R. G., Pearson R. G., Pearson R. G., Perdew J. P., Ritter S. K., Roy R. K., Schmidt M. W., Shetty S., Shetty S., Tang J. X., Yang W., Yang W., Zhai H. J., Zhai H. J., Zhang Y.   +52 more
core   +1 more source

Internal Rotation of Disilane and Related Molecules:a Density Functional Study

, 2002
DFT calculations performed on Si_2H_6, Si_2F_6, Si_2Cl_6, and Si_2Br_6 are reported. The evolution of the energy, the chemical potential and the molecular hardness, as a function of torsion angle, is studied.
Agrawal, Aldo H Romero, Alejandro Toro-Labbé, Asknes, Ayers, Badenhoop, Brunck, Chattaraj, Chattaraj, Cho, Dreizler, Felipe Valencia, Frisch, Jensen, Jones, Leszczynski, Loudon, March, Marquez, Marquez, McMurry, Miguel Kiwi, Parr, Parr, Parr, Parr, Pearson, Pearson, Pearson, Pophristic, Pophristic, Pophristic, Reed, Ricardo Ramı́rez, Romero, Schranz, Toro-Labbé, Tosa, Tosa, Urban   +39 more
core   +1 more source

A THEORY OF CHEMICAL REACTIVITY. CALCULATION OF RATES OF REACTIONS AND EQUILIBRIUM CONSTANTS. [PDF]

Journal of the American Chemical Society, 1921
n ...
openaire   +1 more source