Results 241 to 250 of about 220,384 (307)

DFT study on tunable electronic and adsorption properties of poly(vinyl alcohol)/copper oxide/graphene oxide hybrid nanostructures. [PDF]

Sci Rep
Ibrahim A, El Aal MA, El-Zahed H, Mabied AF.   +3 more
europepmc   +1 more source

Atomistic Insights on Interactions Between Sulfur-Containing Pollutants and PMMA: A Semiempirical, DFT, SAPT and Molecular Dynamics Study. [PDF]

Polymers (Basel)
Krunić D, Armaković S, Savanović MM, Armaković SJ.   +3 more
europepmc   +1 more source

The Physicochemical Properties of TEMPO-Mediated Oxidized Xanthan Gum and Their Contribution to the Stability of Acidified Milk Drinks. [PDF]

Foods
Liu J, Zhang Y, Zhang Y, Wang W, Liu Y, Wu Y, Luo J, Zhou S, Dong X.   +8 more
europepmc   +1 more source

Bio-Inspired Peptide Membranes for CO₂ Capture: A Molecular Dynamics Study of A₆H and A₆R Interfaces. [PDF]

J Phys Chem B
Mendanha K, Colherinhas G.
europepmc   +1 more source

Nano-priming of lettuce seeds using Chitosan Stabilized iron oxide nanoparticles with tunable interfacial properties. [PDF]

Discov Nano
Adzuan Hafiz N, Sembada AA, Abu Bakar NF, So'aib MS, Lenggoro IW, Osman MS.   +5 more
europepmc   +1 more source

Multipole expansions of the electrostatic molecular potential

Theoretica Chimica Acta, 1974
Multipole expansions of the electrostatic molecular potential up to the hexadecapole terms are examined for H2O, NH3 and C2H4NH. A reasonable approximation to get unexpensive first order representations of the electrostatic potential for regions outside the van der Waals volume is found.
R. Bonaccorsi, CIMIRAGLIA, Renzo, E. Scrocco, J. Tomasi   +3 more
openaire   +2 more sources

Nonexistence of local maxima in molecular electrostatic potential maps [PDF]

Journal of Chemical Sciences, 1990
It has been rigorously established by means of classical electrostatic arguments, that molecular electrostatic potential maps are devoid of local maxima. This forms a generalization of the earlier works of Politzer and co-workers which were restricted to
Shridhar R Gadre, Rajeev K Pathak, Gadre Shridhar R   +2 more
exaly   +2 more sources

Some of the next articles are maybe not open access.

Related searches:

Molecular Electrostatic Potential as a Graph

Current Computer Aided-Drug Design, 2013
We present several procedures to represent molecular electrostatic potential as a graph, based on the pattern of critical points and their neighborhood relations. This representation is used for the molecular electrostatic comparison, which is reduced to a comparison of tree-type graphs. Several methods to compare trees are also presented.
Edgar E, Daza, Julio, Maza, Raul, Torres
openaire   +2 more sources

Softened electrostatic molecular potentials

Journal of Molecular Graphics and Modelling, 2013
Electrostatic molecular potentials (EMPs) are studied from two points of view. First, a softened EMP (SEMP) approach is proposed, consisting in the substitution of a positive point charge as the entity with which an electronic density function (DF) interacts electrostatically to generate a classical EMP for a Gaussian charge distribution.
Emili, Besalú, Ramon, Carbó-Dorca
openaire   +2 more sources