Results 41 to 50 of about 458,655 (311)

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

Exploring Molecular and Electronic Property Predictions of Reduced Graphene Oxide Nanoflakes via Density Functional Theory [PDF]

ACS Omega, 2022
In this research, we perform a theoretical interpretation of molecular and electronic properties of reduced graphene oxide (rGO) nanoflakes through the density functional theory. Here, two pristine graphene nanoflake systems were passivated by hydrogen atoms at their edges, armchair (C58H20) and zigzag (C54H20); besides, we implemented 12 rGO systems ...
Erica Valencia Gómez, Nathalia A. Ramírez Guarnizo, Jose Dario Perea, Alberto Sánchez López, Jhon J. Prías-Barragán   +4 more
openaire   +3 more sources

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

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

Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions [PDF]

, 2011
The calculation of electronic conductance of nano-scale junctions from first principles is a long standing problem in molecular electronics. Here we demonstrate excellent agreement with experiments for the transport properties of the gold/alkanediamine ...
Strange, M., Thygesen, K. S.
core   +4 more sources

Electron transport through ribbonlike molecular wires calculated using density-functional theory and Green’s function formalism [PDF]

Physical Review B, 2010
We study the length dependence of electron transport through three families of rigid, ribbonlike molecular wires. These series of molecules, known as polyacene dithiolates, polyphenanthrene dithiolates, and polyfluorene dithiolates, represent the ultimate graphene nanoribbons.
Dávid Visontai, Iain Grace, Colin J. Lambert   +2 more
openalex   +4 more sources

Dynamical Corrections to the DFT-LDA Electron Conductance in Nanoscale Systems [PDF]

, 2005
Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the dc conductance of nanoscale junctions.
Di Ventra, Massimiliano, Sai, Na, Vignale, Giovanni, Zwolak, Michael   +3 more
core   +3 more sources

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