Results 31 to 40 of about 11,852,044 (174)

Electron Transfer Properties from Atomistic Simulations and Density Functional Theory

CHIMIA, 2007
Marcus theory of electron transfer is the quintessential example of a successful theory in physical chemistry. In this paper, we describe the theoretical approach we have adopted to compute key parameters in Marcus theory.
Joost VandeVondele, Marialore Sulpizi, Michiel Sprik   +2 more
doaj   +1 more source

Theoretical and Experimental Electrostatic Potential around the m-Nitrophenol Molecule

Molecules, 2015
This work concerns a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the m-nitrophenol molecule (m-NPH) known for its interesting physical characteristics.
Mokhtaria Drissi, Nadia Benhalima, Youcef Megrouss, Rahmani Rachida, Abdelkader Chouaih, Fodil Hamzaoui   +5 more
doaj   +1 more source

Electronic Structure Calculations at Macroscopic Scales [PDF]

, 2007
Electronic structure calculations, especially those using density-functional theory have provided many insights into various materials properties in the recent decade.
Gavini, Vikram
core   +1 more source

Understanding the regio-and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenylnitrone in the light of molecular electron density theory [PDF]

Journal of the Serbian Chemical Society, 2020
[3+2] cycloaddition reaction of C-(pyridin-3-yl)-N-phenylnitrone and 2-propen-1-ol yields stereochemically defined potent antinociceptive isoxazolidine derivative.
Acharjee Nivedita
doaj   +1 more source

Effects of electronic coupling and electrostatic potential on charge transport in carbon-based molecular electronic junctions

Beilstein Journal of Nanotechnology, 2016
Molecular junctions consisting of 2–20 nm thick layers of organic oligomers oriented between a conducting carbon substrate and a carbon/gold top contact have proven to be reproducible and reliable, and will soon enter commercial production in audio ...
Richard L. McCreery
doaj   +1 more source

λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter

Frontiers in Chemistry, 2019
A new valence bond (VB)-based multireference density functional theory (MRDFT) method, named λ-DFVB, is presented in this paper. The method follows the idea of the hybrid multireference density functional method theory proposed by Sharkas et al.
Fuming Ying, Fuming Ying, Fuming Ying, Chen Zhou, Chen Zhou, Chen Zhou, Peikun Zheng, Peikun Zheng, Peikun Zheng, Jiamin Luan, Jiamin Luan, Jiamin Luan, Peifeng Su, Peifeng Su, Peifeng Su, Wei Wu, Wei Wu, Wei Wu   +17 more
doaj   +1 more source

A molecular electron density theory study of the participation of tetrazines in aza-Diels–Alder reactions

RSC Advances, 2020
The electron-withdrawing substituents on the tetrazine favour aza-Diels–Alder reactions towards nucleophilic ethylenes, but they do not react with electrophilic ethylenes.
Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez   +2 more
openaire   +3 more sources

Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations

Molecules, 2022
In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivatives ...
Nasrin Masnabadi, Mohammad R. Thalji, Huda S. Alhasan, Zahra Mahmoodi, Alexander V. Soldatov, Gomaa A. M. Ali   +5 more
doaj   +1 more source

Theoretical Study of the Effect of π-Bridge on Optical and Electronic Properties of Carbazole-Based Sensitizers for DSSCs

Molecules, 2020
Eight novel metal-free organic sensitizers were proposed for dye-sensitized solar cells (DSSCs), theoretically calculated and studied via density functional theory with D-π-A structure.
Tomás Delgado-Montiel, Jesús Baldenebro-López, Rody Soto-Rojo, Daniel Glossman-Mitnik   +3 more
doaj   +1 more source

Fully Selective Synthesis of Spirocyclic-1,2-oxazine N-Oxides via Non-Catalysed Hetero Diels-Alder Reactions with the Participation of Cyanofunctionalysed Conjugated Nitroalkenes

Molecules, 2023
Hetero Diels-Alder (HDA) reactions with the participation of E-2-aryl-1-cyano-1-nitroethenes and methylenecyclopentane were evaluated on the basis of experimental as well as quantumchemical data.
Przemysław Woliński, Agnieszka Kącka-Zych, Aneta Wróblewska, Ewelina Wielgus, Rafał Dolot, Radomir Jasiński   +5 more
doaj   +1 more source