electrostatic potential surface Recently Published Documents

Li Ion

The lack of high-performance anode materials has become a major obstacle to the development of Li- and Na-ion batteries.

Cocrystallization: Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals (Crystal Research and Technology 12/2019)

Crystal Research and Technology ◽

10.1002/crat.201970032 ◽

2019 ◽

Vol 54 (12) ◽

pp. 1970032

Keyword(s):

Electrostatic Potential ◽

Potential Surface ◽

Supramolecular Synthons ◽

Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals

Crystal Research and Technology ◽

10.1002/crat.201900171 ◽

2019 ◽

Vol 54 (12) ◽

pp. 1900171

Author(s):

Kun Wang ◽

Xiao Zhao ◽

Weihua Zhu

Keyword(s):

Electrostatic Potential ◽

Potential Surface ◽

Supramolecular Synthons ◽

Reactivity of etoricoxib based on computational study of molecular orbitals, molecular electrostatic potential surface and Mulliken charge analysis

10.1063/1.5033181 ◽

2018 ◽

Author(s):

Ritika Sachdeva ◽

Abhinav Soni ◽

V. P. Singh ◽

G. S. S. Saini

Keyword(s):

Electrostatic Potential ◽

Potential Surface ◽

Computational Study ◽

Molecular Orbitals ◽

Mulliken Charge ◽

Charge Analysis ◽

Geometry Optimization, Spectral Analysis, Molecular Electrostatic Potential Surface, and Nonlinear Optical Activity of 4-Methyl Anilinium Phenolsulfonate: a DFT Study

Journal of Applied Spectroscopy ◽

10.1007/s10812-015-0165-1 ◽

2015 ◽

Vol 82 (4) ◽

pp. 687-699 ◽

Cited By ~ 3

Author(s):

Ö. Tamer ◽

D. Avcı ◽

Y. Atalay

Keyword(s):

Spectral Analysis ◽

Optical Activity ◽

Electrostatic Potential ◽

Nonlinear Optical ◽

Potential Surface ◽

Geometry Optimization ◽

Dft Study ◽

Vibrational Spectroscopic (FTIR And FT-Raman) Studies, HOMO LUMO Analysis, NMR Chemical Shifts And Electrostatic Potential Surface Of 2, 3- Dibromofuran

Frontiers in Optics 2015 ◽

10.1364/fio.2015.jw2a.23 ◽

2015 ◽

Author(s):

S. Sruti ◽

M.P. Rasheed

Keyword(s):

Electrostatic Potential ◽

Potential Surface ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

Homo Lumo ◽

Vibrational (FT-IR and FT-Raman) spectra, NBO, HOMO–LUMO, Molecular electrostatic potential surface and computational analysis of 4-(trifluoromethyl)benzylbromide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.06.120 ◽

2013 ◽

Vol 116 ◽

pp. 84-95 ◽

Cited By ~ 17

Author(s):

M. Karnan ◽

V. Balachandran ◽

M. Murugan ◽

M.K. Murali ◽

A. Nataraj

Keyword(s):

Raman Spectra ◽

Electrostatic Potential ◽

Computational Analysis ◽

Potential Surface ◽

Molecular Electrostatic Potential Surface ◽

Ft Ir ◽

Homo Lumo ◽

Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of Isoxanthopterin

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.013 ◽

2013 ◽

Vol 114 ◽

pp. 101-113 ◽

Cited By ~ 18

Author(s):

N. Prabavathi ◽

A. Nilufer ◽

V. Krishnakumar

Keyword(s):

Electrostatic Potential ◽

Natural Bond Orbital ◽

Potential Surface ◽

Natural Bond Orbital Analysis ◽

Molecular Electrostatic Potential Surface ◽

Ft Ir ◽

Orbital Analysis ◽

Electrostatic potential surface in the aldehyde binding site of aldehyde dehydrogenases (ALDHs) is a determinant for substrate specificity

The FASEB Journal ◽

10.1096/fasebj.27.1_supplement.lb60 ◽

2013 ◽

Vol 27 (S1) ◽

Author(s):

Adriana Julián‐Sánchez ◽

Lilian González‐Segura ◽

Héctor Riveros‐Rosas ◽

Ángel G. Díaz‐Sánchez ◽

Rosario A. Muñoz‐Clares

Keyword(s):

Substrate Specificity ◽

Binding Site ◽

Electrostatic Potential ◽

Potential Surface ◽

Aldehyde Dehydrogenases ◽

Electrostatic Potential Surface

Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of 3-hydroxy-6-methyl-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.05.007 ◽

2012 ◽

Vol 96 ◽

pp. 51-62 ◽

Cited By ~ 20

Author(s):

M. Karnan ◽

V. Balachandran ◽

M. Murugan

Keyword(s):

Electrostatic Potential ◽

Natural Bond Orbital ◽

Potential Surface ◽

Natural Bond Orbital Analysis ◽

Molecular Electrostatic Potential Surface ◽

Ft Ir ◽

Orbital Analysis ◽