• No results found

MOLECULAR ELECTROSTATIC POTENTIAL

Tuning of Molecular Electrostatic Potential Enables Efficient Charge Transport in Crystalline Azaacenes: A Computational Study

Tuning of Molecular Electrostatic Potential Enables Efficient Charge Transport in Crystalline Azaacenes: A Computational Study

... between molecular structure, molecular packing and charge mobility in these materials remains poorly ...on molecular properties, molecular packing and charge mobility of crystalline ...

18

Efficient Evaluation of Molecular Electrostatic Potential in Large Systems

Efficient Evaluation of Molecular Electrostatic Potential in Large Systems

... of molecular electrostatic potential (MESP) is somehow comparable to that of MED, with the added difficulty of the cost of its faithful computation in large ...in molecular surfaces and the ...

14

Molecular electrostatic potential, HOMO-LUMO and vibrational study of aristolochic acid II using density functional theory

Molecular electrostatic potential, HOMO-LUMO and vibrational study of aristolochic acid II using density functional theory

... mapping molecular electrostatic potential surface (MEP) on the electron density isosurface helps in assessing information regarding the size, shape, charge density distribution and sites of chemical ...

13

Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

... its molecular structure was characterized by means of FT-IR and X-ray diffraction meth- ...and molecular electrostatic potential (MEP) map of the compound (3) in ground state were calculated ...

10

Vibrational, Structural and Electronic properties of 6 methyl nicotinic acid by Density Functional Theory

Vibrational, Structural and Electronic properties of 6 methyl nicotinic acid by Density Functional Theory

... and electrostatic potential mapped on iso-density surface known as molecular electrostatic potential (MEP) surface, for 6-methylnicotinic acid are shown in Figure 3 and Figure 4 ...

10

Nano particles @ Calix arenas via aqueous solution

Nano particles @ Calix arenas via aqueous solution

... and electrostatic potential-derived charge were also calculated using the Merz-Kollman-Singh chelp or chelpG the charge calculation methods based on molecular electrostatic potential ...

13

Structure, characterization and DFT studies of 1,2- Dichloro- 4-fluoro-5-Nitrobenzene S. Seshadri , M. Padmavathy

Structure, characterization and DFT studies of 1,2- Dichloro- 4-fluoro-5-Nitrobenzene S. Seshadri , M. Padmavathy

... investigating molecular electrostatic potential (MEP) surface are plotted over the optimized electronic structures of DFNB using density functional B3LYP method with 6-31+G(d,p) basis ...the ...

10

Application of Hartree Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR

Application of Hartree Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR

... and molecular systems that occurred from the calculation of wave functions accurate for many diatomic and polyatomic molecules, us- ing Self Consistent Field method ...of molecular modeling, a collec- tive ...

24

Crystal structure, DFT and MEP study of (E) 2 [(2 hy­dr­oxy 5 meth­­oxy­benzyl­­idene)amino]­benzo­nitrile

Crystal structure, DFT and MEP study of (E) 2 [(2 hy­dr­oxy 5 meth­­oxy­benzyl­­idene)amino]­benzo­nitrile

... Molecular electrostatic potential (MEP) surface analysis is a technique of mapping electrostatic potential onto the iso- electron density surface, providing information about the ...

11

Synthesis, Structural Characterization and Computational Studies of Bis(2 Ethylimidazole) Bis(Formato)Zinc(II) Water (1/1)

Synthesis, Structural Characterization and Computational Studies of Bis(2 Ethylimidazole) Bis(Formato)Zinc(II) Water (1/1)

... tier molecular orbitals, global reactivity descriptors, molecular electrostatic potential, natural bond orbitals and the Mulliken atomic charges were inves- tigated through theoretical ...

18

Quantum Computational, Experimental Vibrational Spectroscopic and Molecular Docking Investigation of 4-Oxo-4H-Chromone-3-Carboxaldehyde

Quantum Computational, Experimental Vibrational Spectroscopic and Molecular Docking Investigation of 4-Oxo-4H-Chromone-3-Carboxaldehyde

... the molecular electrostatic potential, the possible sites of nucleophilic attacks in the molecule are identified as sites where an oxygen atom is ...pharmaceutical molecular properties such as ...

23

Crystal structure and Hirshfeld surface analysis of (Z) 6 [(2 hy­dr­oxy 4 methyl­anilino)­methyl­­idene] 4 methyl­cyclo­hexa 2,4 dien 1 one

Crystal structure and Hirshfeld surface analysis of (Z) 6 [(2 hy­dr­oxy 4 methyl­anilino)­methyl­­idene] 4 methyl­cyclo­hexa 2,4 dien 1 one

... the molecular electrostatic potential surface generated using the STO-3G basis set in the range ...negative molecular electrostatic potentials and represent the donor and acceptor ...

8

Synthesis, crystal structure, DFT studies and biological activity of (Z)-3-(3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxyprop-2-en-1-one

Synthesis, crystal structure, DFT studies and biological activity of (Z)-3-(3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxyprop-2-en-1-one

... A novel pyrazole-β-ketoenol compound has been syn- thesized, it has been characterized by NMR and IR techniques and its XRD single crystal structure was determined. Density functional calculations are used to evaluate ...

11

Crystal structure and Hirshfeld surface analysis of (Z) 6 [(2 hy­dr­oxy 5 nitro­anilino)methyl­­idene] 4 methyl­cyclo­hexa 2,4 dien 1 one

Crystal structure and Hirshfeld surface analysis of (Z) 6 [(2 hy­dr­oxy 5 nitro­anilino)methyl­­idene] 4 methyl­cyclo­hexa 2,4 dien 1 one

... the molecular electrostatic potential surfaces were used to analyse the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing ...

9

A QUANTUM CHEMICAL STUDY ON ELUCIDATION OF MOLECULAR STRUCTURE, ELECTRIC MOMENTS AND VIBRATIONAL ANALYSES OF BETA-DAMASCENONE AND ITS ISOMER- A COMPARATIVE STUDY

A QUANTUM CHEMICAL STUDY ON ELUCIDATION OF MOLECULAR STRUCTURE, ELECTRIC MOMENTS AND VIBRATIONAL ANALYSES OF BETA-DAMASCENONE AND ITS ISOMER- A COMPARATIVE STUDY

... of potential energy distribution. The frontier orbitals and molecular electrostatic potential surface study has also been employed to understand the active sites of title ...the ...

14

Structural Properties Study and Spectroscopic (FT-IR and UV-Vis) Profiling of the Novel Antagonist LY2157299 as a Transforming Growth Factor-β (TGF-β) Receptor I Kinase Inhibitor by Quantum-mechanical (QM) and Molecular Docking Techniques

Structural Properties Study and Spectroscopic (FT-IR and UV-Vis) Profiling of the Novel Antagonist LY2157299 as a Transforming Growth Factor-β (TGF-β) Receptor I Kinase Inhibitor by Quantum-mechanical (QM) and Molecular Docking Techniques

... and molecular docking ...frontier molecular orbitals (HOMO and LUMO) energies showed the compound under study is more reactive, non-toxic and biologically ...the molecular electrostatic ...

15

Facile synthesis of N- (4-bromophenyl)-1- (3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies

Facile synthesis of N- (4-bromophenyl)-1- (3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies

... and molecular electrostatic potential analyses were performed by using B3LYP/6- 31G(d,p) method to explore the reactivity and reacting sites of all derivatives ...

9

Crystal structure and Hirshfeld surface analysis of two 5,11 methano­benzo[g][1,2,4]triazolo[1,5 c][1,3,5]oxa­diazo­cine derivatives

Crystal structure and Hirshfeld surface analysis of two 5,11 methano­benzo[g][1,2,4]triazolo[1,5 c][1,3,5]oxa­diazo­cine derivatives

... the molecular electrostatic potential, in the range ...acceptors) electrostatic potentials, ...the molecular electrostatic potential mapped surface showing the interaction ...

16

Quantum chemical study on 2 bromo 3 hydroxy 6 methyl pyridine  A D  F  T  study

Quantum chemical study on 2 bromo 3 hydroxy 6 methyl pyridine A D F T study

... We have done a study of 2-Bromo-3-hydroxy-6-Methyl Pyridine with B3LYP with 6-311 G (d, p) as the basis set. Here we have studied their structure, vibrational assignments, thermal, electronic and optical properties of 2- ...

7

Quantum computational calculations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group

Quantum computational calculations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group

... a molecular electrostatic potential map (MEP) has been analyzed for predicting the reactive ...chemical potential and electrophilicity index) were discussed ...

13

Show all 10000 documents...

Related subjects