Results 31 to 40 of about 12,411,912 (281)

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

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

Existence and convergence results for the Galerkin approximation of an electronic density functional [PDF]

, 2010
We formulate and analyze a model for the study of finite clusters of atoms or localized defects in infinite crystals based on orbital-free density functional theory.
CHRISTOPH ORTNER, Langwallner, Bernhard, BERNHARD LANGWALLNER, ENDRE SÜLI, Ortner, Christoph, Süli, Endre   +5 more
core   +1 more source

Nonthermal phase transitions in semiconductors induced by a femtosecond extreme ultraviolet laser pulse [PDF]

, 2013
Part of Focus on High Energy Density Physics. In this paper, we present a novel theoretical approach, which allows the study of nonequilibrium dynamics of both electrons and atoms/ions within free-electron laser excited semiconductors at femtosecond time
Jeschke, H. O., Ziaja, Beata, Jeschke, Harald O., Medvedev, Nikita   +3 more
core   +1 more source

Unveiling the reactions of triethylphosphite and its diethylamino substituted derivatives to carbon tetrachloride with a molecular electron density theory perspective [PDF]

, 2022
A molecular electron density theory study is presented herein for the reactions of triethylphosphite (TEP) and its diethylamino substituted derivatives (DEAP and MEAP) to carbon tetrachloride (CCl4).
Barhoumia, Ali ; Molecular Modeling and Spectroscopy Research Team, Department of Chemistry, Faculty of Sciences, Chouaïb Doukkali University, El Jadida, Morocco., Salaha, Mohammed ; Molecular Modeling and Spectroscopy Research Team, Department of Chemistry, Faculty of Sciences, Chouaïb Doukkali University, El Jadida, Morocco., Zerouala, Abdellah ; Molecular Modeling and Spectroscopy Research Team, Department of Chemistry, Faculty of Sciences, Chouaïb Doukkali University, El Jadida, Morocco., Acharjee, Nivedita ; Department of Chemistry, Durgapur Government College, Durgapur-713 214, West Bengal, India, Chakraborty, Mrinmoy ; Department of Electronics and Communication Engineering, Dr. B. C. Roy Engineering College, Durgapur-713 206, West Bengal, India   +4 more
core   +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

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

A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with ketenes

Organic & Biomolecular Chemistry, 2017
The zw -type 32CA reactions of nitrones with ketenes are controlled by the nucleophilic character of the nitrone and the electrophilic character of the ketene. They are chemo- and regio-selective and the use of electrophilic ketenes changes the mechanism from one-step to two-step.
Mar Ríos-Gutiérrez, Andrea Darù, Tomás Tejero, Luis R. Domingo, Pedro Merino   +4 more
openaire   +6 more sources