A
-
Active Rice bran
Removal trace CrO42- using funcationalization nano magnetic active Rice bran by Chitosan and determination using UV- Vis spectrometry [Volume 7, Issue 23, 2017, Pages 67-79]
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Anion-Cation Interaction
Study of hydrogen bond between the anion and cation in the methyl ethyl imidazolium bis (tri fluoro methylsulfonylmethane) amide ionic liquid using density functional theory (DFT) [Volume 7, Issue 22, 2017, Pages 1-18]
-
Anthranilic acid
Investigation of intramolecular hydrogen bond in Anthranilic acid derivatives [Volume 7, Issue 23, 2017, Pages 53-66]
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Atoms in molecule theory
Intramolecular Hydrogen Bonding of (E)-N'-(n-Fluoro-2-hydroxybenzylidene) Nicotinohydrazide: A DFT study [Volume 7, Issue 23, 2017, Pages 11-19]
B
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Binding Energy
Theoretical investigations on the interactions of some drug fragments with guanine and adenine nucleic acid: DFT method, AIM analysis and NBO calculations [Volume 7, Issue 23, 2017, Pages 33-51]
D
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Density functional theory (DFT)
QSAR Study of New Biphenylic Derivatives as CB2 Receptor Ligands by Quantum Chemical Descriptors [Volume 7, Issue 22, 2017, Pages 57-65]
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Density function theory
Investigation of C-O tautomerism in a derivative of Flucytosine: A DFT study [Volume 7, Issue 22, 2017, Pages 43-55]
-
DFT
Tautomerization and Intramolecular Hydrogen bond Strength of para Chlorine-Benzoylacetone by Quantum Computation and Spectrometry Results [Volume 7, Issue 22, 2017, Pages 27-34]
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DFT
Study of molecular and electronic structure of a new proton transfer compound with 2,6–pydc and py–3–cm: Synthesis and DFT calculations [Volume 7, Issue 23, 2017, Pages 1-10]
-
DFT
A tautomerism in 2-amino-7H-purine-6-thiol: Theoretical study using implicit/explicit salvation models [Volume 7, Issue 21, 2017, Pages 41-52]
F
-
Flourocytosine
Investigation of C-O tautomerism in a derivative of Flucytosine: A DFT study [Volume 7, Issue 22, 2017, Pages 43-55]
H
-
Hydrogen bond
Study of hydrogen bond between the anion and cation in the methyl ethyl imidazolium bis (tri fluoro methylsulfonylmethane) amide ionic liquid using density functional theory (DFT) [Volume 7, Issue 22, 2017, Pages 1-18]
-
Hydrogen bond
Study of molecular and electronic structure of a new proton transfer compound with 2,6–pydc and py–3–cm: Synthesis and DFT calculations [Volume 7, Issue 23, 2017, Pages 1-10]
I
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Intramolecular hydrogen bond
Tautomerization and Intramolecular Hydrogen bond Strength of para Chlorine-Benzoylacetone by Quantum Computation and Spectrometry Results [Volume 7, Issue 22, 2017, Pages 27-34]
-
Intramolecular hydrogen bond
Investigation of intramolecular hydrogen bond in Anthranilic acid derivatives [Volume 7, Issue 23, 2017, Pages 53-66]
-
Intramolecular hydrogen bonding
Intramolecular Hydrogen Bonding of (E)-N'-(n-Fluoro-2-hydroxybenzylidene) Nicotinohydrazide: A DFT study [Volume 7, Issue 23, 2017, Pages 11-19]
-
Ionic liquid
Study of hydrogen bond between the anion and cation in the methyl ethyl imidazolium bis (tri fluoro methylsulfonylmethane) amide ionic liquid using density functional theory (DFT) [Volume 7, Issue 22, 2017, Pages 1-18]
K
-
Keywords: π-π stacking
Theoretical investigations on the interactions of some drug fragments with guanine and adenine nucleic acid: DFT method, AIM analysis and NBO calculations [Volume 7, Issue 23, 2017, Pages 33-51]
M
-
Mirtazapine
The comparision of NQR-NMR tensors and chemical reactivity of Mirtazapine and Normirtazapine analogues using quantum mechanics methods [Volume 7, Issue 22, 2017, Pages 19-26]
N
-
Natural bond orbital ( NBO)
Investigation of intramolecular hydrogen bond in Anthranilic acid derivatives [Volume 7, Issue 23, 2017, Pages 53-66]
-
NBO
Study of molecular and electronic structure of a new proton transfer compound with 2,6–pydc and py–3–cm: Synthesis and DFT calculations [Volume 7, Issue 23, 2017, Pages 1-10]
-
NMR chemical shielding
The comparision of NQR-NMR tensors and chemical reactivity of Mirtazapine and Normirtazapine analogues using quantum mechanics methods [Volume 7, Issue 22, 2017, Pages 19-26]
-
Normirtazapine
The comparision of NQR-NMR tensors and chemical reactivity of Mirtazapine and Normirtazapine analogues using quantum mechanics methods [Volume 7, Issue 22, 2017, Pages 19-26]
-
NQR tensors
The comparision of NQR-NMR tensors and chemical reactivity of Mirtazapine and Normirtazapine analogues using quantum mechanics methods [Volume 7, Issue 22, 2017, Pages 19-26]
P
-
Proton transfer Compound
Study of molecular and electronic structure of a new proton transfer compound with 2,6–pydc and py–3–cm: Synthesis and DFT calculations [Volume 7, Issue 23, 2017, Pages 1-10]
S
-
Spectroscopy
Tautomerization and Intramolecular Hydrogen bond Strength of para Chlorine-Benzoylacetone by Quantum Computation and Spectrometry Results [Volume 7, Issue 22, 2017, Pages 27-34]
-
Synthesis
Study of molecular and electronic structure of a new proton transfer compound with 2,6–pydc and py–3–cm: Synthesis and DFT calculations [Volume 7, Issue 23, 2017, Pages 1-10]
T
-
Tautomer
Study and comparison of Equilibrium vs. resonance in keto-enol tautomerization in some piroxicam derivatives [Volume 7, Issue 22, 2017, Pages 35-41]
U
-
UV- Vis spectrometry
Removal trace CrO42- using funcationalization nano magnetic active Rice bran by Chitosan and determination using UV- Vis spectrometry [Volume 7, Issue 23, 2017, Pages 67-79]
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