nbo interpretation Latest Research Papers

The ab initio study and NBO interpretation of solvent effects on the structural stability and the chemical reactivity of penicillin-V conformations

Arabian Journal of Chemistry ◽

10.1016/j.arabjc.2013.08.009 ◽

2017 ◽

Vol 10 ◽

pp. S2327-S2334 ◽

Cited By ~ 3

Author(s):

Ali Akbar Salari ◽

Mostafa Talebi Tari ◽

Maziar Noei ◽

Arezoo Tahan

Keyword(s):

Ab Initio ◽

Structural Stability ◽

Solvent Effects ◽

Chemical Reactivity ◽

Ab Initio Study ◽

Penicillin V ◽

Nbo Interpretation

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Investigation of solvent effects on the stability and 15N NMR shielding of hallucinogenic harmine using the PCM model and NBO interpretation

Journal of Structural Chemistry ◽

10.1134/s0022476614050060 ◽

2014 ◽

Vol 55 (5) ◽

pp. 837-842 ◽

Cited By ~ 2

Author(s):

A. Tahan ◽

N. Ahmadinejad

Keyword(s):

Solvent Effects ◽

15N Nmr ◽

Pcm Model ◽

The Stability ◽

Nbo Interpretation

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Hybrid-DFT Study and NBO Interpretation of the Configurational Behavior of 2-Halotetrahydrothiopyran S-Oxides

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426507.2012.717132 ◽

2013 ◽

Vol 188 (7) ◽

pp. 839-849

Author(s):

Saeed Jameh-Bozorghi ◽

Davood Nori-Shargh ◽

Seiedeh Negar Mousavi ◽

Amin Rezaei

Keyword(s):

Dft Study ◽

Nbo Interpretation

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Complete basis set, hybrid-DFT study and NBO interpretation of conformational analysis of 2-methoxytetrahydropyran and its thiopyran and selenopyran analogues in relation to the anomeric effect

Molecular Simulation ◽

10.1080/08927022.2012.683527 ◽

2012 ◽

Vol 38 (12) ◽

pp. 1022-1031 ◽

Cited By ~ 5

Author(s):

Gholam Abbas Kasaei ◽

Davood Nori-Shargh ◽

Hooriye Yahyaei ◽

Seiedeh Negar Mousavi ◽

Elham Pourdavoodi

Keyword(s):

Conformational Analysis ◽

Basis Set ◽

Dft Study ◽

Anomeric Effect ◽

Complete Basis ◽

Complete Basis Set ◽

Nbo Interpretation

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Hybrid-Density Functional Theory, MO Study, and NBO Interpretation of Conformational Behaviors of 2-Halo-1,3-Dioxanes and Their Dithiane and Diselenane Analogs

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426507.2011.610847 ◽

2012 ◽

Vol 187 (3) ◽

pp. 305-320 ◽

Cited By ~ 1

Author(s):

Nasrin Masnabadi ◽

Davood Nori-Shargh ◽

Fatemeh Azarakhshi ◽

Hadis Zamani Ganji ◽

Maryam Abbasi Eshlaghi ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional ◽

Nbo Interpretation

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Conformational Behaviors of 2-Substituted Cyclohexanone Oximes: An AB Initio, Hybrid Dft Study, and NBO Interpretation

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426507.2011.571224 ◽

2012 ◽

Vol 187 (2) ◽

pp. 276-293 ◽

Cited By ~ 4

Author(s):

Fatemeh Azarakhshi ◽

Davood Nori-Shargh ◽

Nasrin Masnabadi ◽

Hooriye Yahyaei ◽

Seiedeh Negar Mousavi

Keyword(s):

Ab Initio ◽

Dft Study ◽

Nbo Interpretation

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Conformational behaviours of 2-substituted cyclohexanones: a complete basis set, hybrid-DFT study and NBO interpretation

Molecular Simulation ◽

10.1080/08927022.2011.590986 ◽

2011 ◽

Vol 37 (14) ◽

pp. 1207-1220 ◽

Cited By ~ 3

Author(s):

Fatemeh Azarakhshi ◽

Davood Nori-Shargh ◽

Hosein Attar ◽

Nasrin Masnabadi ◽

Hooriye Yahyaei ◽

...

Keyword(s):

Basis Set ◽

Dft Study ◽

Complete Basis ◽

Complete Basis Set ◽

Nbo Interpretation

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Conformational behaviors of 1,7-dioxa-spiro[5,5]undecane and its dithia and diselena analogs in relation to the anomeric effect: A hybrid-DFT, ab initio MO study and NBO interpretation

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2011.07.014 ◽

2011 ◽

Vol 974 (1-3) ◽

pp. 79-85 ◽

Cited By ~ 8

Author(s):

Davood Nori-Shargh ◽

Hooriye Yahyaei ◽

Seiedeh Negar Mousavi ◽

Mina Kianpour

Keyword(s):

Ab Initio ◽

Anomeric Effect ◽

Ab Initio Mo ◽

Nbo Interpretation

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Configurational Properties of N,N′-Dimethyl-1,3-Diazacyclohexane and Its Analogues Containing P and As Atoms: A Hybrid-DFT Study and NBO Interpretation

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426501003776954 ◽

2010 ◽

Vol 186 (1) ◽

pp. 44-57 ◽

Cited By ~ 2

Author(s):

Alireza Zinlynezhad ◽

Davood Nori-Shargh ◽

Neda Najma ◽

Hooriye Yahyaei

Keyword(s):

Dft Study ◽

Nbo Interpretation

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Ab Initio Study and NBO Interpretation of the Anomeric Effect in CH2(XH2)2(X = N, P, As) Compounds

The Journal of Physical Chemistry A ◽

10.1021/jp001937p ◽

2000 ◽

Vol 104 (41) ◽

pp. 9362-9369 ◽

Cited By ~ 23

Author(s):

Luis Carballeira ◽

Ignacio Pérez-Juste

Keyword(s):

Ab Initio ◽

Anomeric Effect ◽

Ab Initio Study ◽

Nbo Interpretation

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nbo interpretation
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

The ab initio study and NBO interpretation of solvent effects on the structural stability and the chemical reactivity of penicillin-V conformations

Investigation of solvent effects on the stability and 15N NMR shielding of hallucinogenic harmine using the PCM model and NBO interpretation

Hybrid-DFT Study and NBO Interpretation of the Configurational Behavior of 2-Halotetrahydrothiopyran S-Oxides

Complete basis set, hybrid-DFT study and NBO interpretation of conformational analysis of 2-methoxytetrahydropyran and its thiopyran and selenopyran analogues in relation to the anomeric effect

Hybrid-Density Functional Theory, MO Study, and NBO Interpretation of Conformational Behaviors of 2-Halo-1,3-Dioxanes and Their Dithiane and Diselenane Analogs

Conformational Behaviors of 2-Substituted Cyclohexanone Oximes: An AB Initio, Hybrid Dft Study, and NBO Interpretation

Conformational behaviours of 2-substituted cyclohexanones: a complete basis set, hybrid-DFT study and NBO interpretation

Conformational behaviors of 1,7-dioxa-spiro[5,5]undecane and its dithia and diselena analogs in relation to the anomeric effect: A hybrid-DFT, ab initio MO study and NBO interpretation

Configurational Properties of N,N′-Dimethyl-1,3-Diazacyclohexane and Its Analogues Containing P and As Atoms: A Hybrid-DFT Study and NBO Interpretation

Ab Initio Study and NBO Interpretation of the Anomeric Effect in CH2(XH2)2(X = N, P, As) Compounds

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nbo interpretationRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

The ab initio study and NBO interpretation of solvent effects on the structural stability and the chemical reactivity of penicillin-V conformations

Investigation of solvent effects on the stability and 15N NMR shielding of hallucinogenic harmine using the PCM model and NBO interpretation

Hybrid-DFT Study and NBO Interpretation of the Configurational Behavior of 2-Halotetrahydrothiopyran S-Oxides

Complete basis set, hybrid-DFT study and NBO interpretation of conformational analysis of 2-methoxytetrahydropyran and its thiopyran and selenopyran analogues in relation to the anomeric effect

Hybrid-Density Functional Theory, MO Study, and NBO Interpretation of Conformational Behaviors of 2-Halo-1,3-Dioxanes and Their Dithiane and Diselenane Analogs

Conformational Behaviors of 2-Substituted Cyclohexanone Oximes: An AB Initio, Hybrid Dft Study, and NBO Interpretation

Conformational behaviours of 2-substituted cyclohexanones: a complete basis set, hybrid-DFT study and NBO interpretation

Conformational behaviors of 1,7-dioxa-spiro[5,5]undecane and its dithia and diselena analogs in relation to the anomeric effect: A hybrid-DFT, ab initio MO study and NBO interpretation

Configurational Properties of N,N′-Dimethyl-1,3-Diazacyclohexane and Its Analogues Containing P and As Atoms: A Hybrid-DFT Study and NBO Interpretation

Ab Initio Study and NBO Interpretation of the Anomeric Effect in CH2(XH2)2(X = N, P, As) Compounds

nbo interpretation
Recently Published Documents