Results 11 to 20 of about 1,337,527 (315)

Electrostatic potential profiles of molecular conductors [PDF]

Physical Review B, 2004
The electrostatic potential across a short ballistic molecular conductor depends sensitively on the geometry of its environment, and can affect its conduction significantly by influencing its energy levels and wave functions. We illustrate some of the issues involved by evaluating the potential profiles for a conducting gold wire and an aromatic phenyl
Liang, Gengchiau, Ghosh, Avik, Paulsson, Magnus, Datta, Supriyo   +3 more
openaire   +3 more sources

Dataset of theoretical Molecular Electrostatic Potential (MEP), Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) band gap and experimental cole-cole plot of 4-(ortho-, meta- and para-fluorophenyl)thiosemicarbazide isomers [PDF]

Data Brief, 2020
One-pot synthetic method was adopted to prepare three isomers 4-(ortho-fluorophenyl)thiosemi- carbazide), 4-(meta-fluorophenyl)thiosemicarbazide and 4-(para-fluorophenyl)thiosemicarbazide.
Sharmili Silvarajoo, U. Osman, K. H. Kamarudin, M. Razali, H. Yusoff, I. Bhat, Mohd Zul Helmi Rozaini, Y. Juahir   +7 more
semanticscholar   +2 more sources

Is the Fluorine in Molecules Dispersive? Is Molecular Electrostatic Potential a Valid Property to Explore Fluorine-Centered Non-Covalent Interactions? [PDF]

Molecules, 2019
Can two sites of positive electrostatic potential localized on the outer surfaces of two halogen atoms (and especially fluorine) in different molecular domains attract each other to form a non-covalent engagement? The answer, perhaps counterintuitive, is
Arpita Varadwaj, H. Marques, P. Varadwaj
semanticscholar   +2 more sources

Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces [PDF]

Condensed Matter Physics, 2016
Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces.
T. Bryk, A.D.J. Haymet
doaj   +3 more sources

Interpreting Oxidative Addition of Ph–X (X = CH3, F, Cl, and Br) to Monoligated Pd(0) Catalysts Using Molecular Electrostatic Potential [PDF]

ACS Omega, 2017
A B3LYP density functional theory study on the oxidative addition of halogenobenzenes and toluene to monoligated zerovalent palladium catalysts (Pd–L) has been carried out using the “L” ligands such as phosphines, N-heterocyclic carbenes, alkynes, and ...
Bai Amutha Anjali, C. Suresh
semanticscholar   +2 more sources

Electrostatic potential molecular surfaces. [PDF]

Proceedings of the National Academy of Sciences, 1982
Color-coded computer graphics representations of the electrostatic potentials of trypsin, trypsin-inhibitor, prealbumin and its thyroxine complex, fragments of double-helical DNA, and a netropsin--DNA complex illustrate the electrostatic and topographic complementarity in macromolecule-ligand interactions.
P K, Weiner, R, Langridge, J M, Blaney, R, Schaefer, P A, Kollman   +4 more
openaire   +2 more sources

Chelate Coordination Compounds as a New Class of High-Energy Materials: The Case of Nitro-Bis(Acetylacetonato) Complexes

Molecules, 2021
The existence of areas of strongly positive electrostatic potential in the central regions of the molecular surface of high-energy molecules is a strong indicator that these compounds are very sensitive towards detonation.
Danijela S. Kretić, Ivana S. Veljković, Aleksandra B. Đunović, Dušan Ž. Veljković   +3 more
doaj   +1 more source

Hybrid method for representing ions in implicit solvation calculations

Computational and Structural Biotechnology Journal, 2021
Fast and accurate calculations of the electrostatic features of highly charged biomolecules such as DNA, RNA, and highly charged proteins are crucial and challenging tasks. Traditional implicit solvent methods calculate the electrostatic features quickly,
Shengjie Sun, Chitra Karki, Yixin Xie, Yuejiao Xian, Wenhan Guo, Bruce Z. Gao, Lin Li   +6 more
doaj   +1 more source

Synthesis, crystal structure, Hirshfeld surface analysis, MEP study and molecular docking of N-{3-[(4-methoxyphenyl)carbamoyl]phenyl}-3-nitrobenzamide as a promising inhibitor of hfXa

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C21H17N3O5, consists of three rings, A, B and C, linked by amide bonds with the benzene rings A and C being inclined to the mean plane of the central benzene ring B by 2.99 (18) and 4.57 (18)°, respectively.
Rodolfo Moreno-Fuquen, Mario Hurtado-Angulo, Kevin Arango-Daraviña, Gavin Bain, Alan R. Kennedy   +4 more
doaj   +1 more source

van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions

Journal of Molecular Modeling, 2020
Electrostatics and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other ...
T. Lu, Qinxue Chen
semanticscholar   +1 more source