Results 71 to 80 of about 11,852,044 (174)

Calculation of crystal optical properties from molecular electron density

, 2013
We have recently developed a method to obtain distributed atomic polarizabilities adopting a partitioning of the molecular electron density (for example, the Quantum Theory of Atoms in Molecules, [1]), calculated with or without an applied electric field.
Krawczuk, Anna Malgorzata, Rezende dos Santos, Leonardo Humberto, Macchi, Piero   +2 more
core   +1 more source

Ultra-low electron temperatures in nanostructured samples [PDF]

, 2015
Nanostructured samples, be it semiconducting or metallic ones, have received considerable experimental and theoretical attention due to the manifold of possibilities to investigate fundamental physics. Not only are they viable candidates for realizations
Casparis, Lucas
core   +1 more source

Understanding of the Stability of Acyclic Nitronic Acids in the Light of Molecular Electron Density Theory

Journal of Molecular Graphics and Modelling
In the present work, the electronic structure and stability of acyclic nitronic acids were studied. Depending on the different substituents, the analyzed compounds can be classified as pseudo(mono)radical or zwitterionic nitronic acids. ELF topological analysis of the electron density of nitronic acids containing in their structure EWG substituent ...
openaire   +2 more sources

Desenvolvimento de métodos para o estudo teórico da dinâmica de sistemas moleculares [PDF]

, 2015
Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Programa de Pós-Graduação em Química, Florianópolis, 2015.Três fenômenos dinâmicos em sistemas moleculares e condensados foram investigados por ...
Oliboni, Robson da Silva
core  

Energy level alignment and site-selective adsorption of large organic molecules on noble metal surfaces [PDF]

, 2006
In recent two decades, there has been a large interest in organic molecules on metallic as well as insulating substrates. This interest is caused by the need to understand fundamental properties of large organic molecules on solid surfaces at the level
Alkauskas, Audrius
core   +1 more source

Ab initio modeling of the herpesvirus VP26 core domain assessed by CryoEM density [PDF]

, 2006
Efforts in structural biology have targeted the systematic determination of all protein structures through experimental determination or modeling.
Baker, David, Rixon Frazer J, Baker David, Wedemeyer, W.J., Matthew L Baker, Jiang Wen, Chiu Wah, Baker, M.L., Chiu, Wah, Wah Chiu, Jiang, W., Baker, D., Chiu, W., Baker, Matthew L, Wedemeyer, William J, Rixon, Frazer J, Jiang, Wen, Baker Matthew L, Frazer J Rixon, Rixon, F.J., William J Wedemeyer, David Baker, Wedemeyer William J, Wen Jiang   +23 more
core   +1 more source

Relativistic DFT calculations for neutral and singly charged Au2

Muthanna Journal of Pure Science
The study explores the use of relativistic Density Functional Theory (DFT) using the Gaussian09 package to analyze the geometry optimization of gold diatoms in various ionic states. The optimization is performed at multiple theoretical levels, including
Aqeel Ali
doaj   +1 more source

Electron density and electrostatic potential-based characteristics of molecular plasmons in polyacenes [PDF]

, 2017
Plasmonic modes in single-molecule systems have been previously identified by scaling two-electron interactions while calculating excitation energies [Bernadotte et al., J. Phys. Chem. C, 2013, 117, 1863]. Analysis of transition dipole moments for states
Balanarayan, Pananghat, Mishu Paul, Mishu, Paul, Balanarayan Pananghat   +3 more
core   +1 more source

Push-pull nitronates in the [3+2] cycloaddition with nitroethylene: Molecular Electron Density Theory study

Journal of Molecular Graphics and Modelling, 2020
The structure and the participation of the N-methoxy-N-[bis(methoxycarbonyl)methylene]amine N-oxide as model push-pull nitronate 1 with nitroethylene 2 in [3 + 2] cycloaddition (32CA) reaction have been analyzed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the B3LYP(PCM)/6-31G(d) level ...
openaire   +2 more sources

Radical scavenging activity of some natural tropolones by density functional theory

Bulletin of the Chemical Society of Ethiopia, 2017
The ground state neutral geometries of some natural tropolones, i.e. stipitatonic acid (AF1), stipitalide (AF2), stipitaldehydic acid (AF3) and methyl stipitate (AF4) have been optimized by using Density Functional Theory (DFT) at B3LYP/6-31G*, B3LYP/6 ...
A. G. Al-Sehemi, A. Irfan, A. al Fahad, M. Alfaifi   +3 more
doaj   +1 more source