scholarly journals Benchmark quantum-chemical calculations on a complete set of rotameric families of the DNA sugar–phosphate backbone and their comparison with modern density functional theory

2013 ◽  
Vol 15 (19) ◽  
pp. 7295 ◽  
Author(s):  
Arnošt Mládek ◽  
Miroslav Krepl ◽  
Daniel Svozil ◽  
Petr Čech ◽  
Michal Otyepka ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Sugar Phosphate ◽  
Functional Theory ◽  
Phosphate Backbone ◽  
Complete Set

A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

2016 ◽  
Vol 39 (3-4) ◽  
Author(s):  
Sandeep Pokharia ◽  
Rachana Joshi ◽  
Mamta Pokharia ◽  
Swatantra Kumar Yadav ◽  
Hirdyesh Mishra
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

scholarly journals Quantum Chemical Calculations on Locked Nucleic Acid based Modifications: A Density Functional Theory (DFT) Study

2020 ◽  
Author(s):  
Mallikarjunachari Uppuladinne ◽  
Dikshita Dowerah ◽  
Uddhavesh Sonavane ◽  
Suvendra Kumar Ray ◽  
Ramesh Deka ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Locked Nucleic Acid ◽  
Dft Study ◽  
Functional Theory

Quantum chemical calculations of $$\hbox {Cr}_{2}\hbox {O}_{3}/\hbox {SnO}_{2}$$ Cr 2 O 3 / SnO 2 using density functional theory method

Pramana ◽  
2018 ◽  
Vol 90 (3) ◽  
Author(s):  
K Rackesh Jawaher ◽  
R Indirajith ◽  
S Krishnan ◽  
R Robert ◽  
S Jerome Das
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory

Can silylenes rival transition metal systems in bond-strengthening π-back donation? A computational investigation

2014 ◽  
Vol 50 (62) ◽  
pp. 8522-8525 ◽  
Author(s):  
Amrita Pal ◽  
Kumar Vanka
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Computational Investigation ◽  
Functional Theory ◽  
Silylene Complexes ◽  
Back Donation ◽  
Full Quantum

Full quantum chemical calculations with density functional theory (DFT) show that bond-strengthening back-donation to a π-diborene, recently discovered for transition metal systems (Braunschweig and co-workers, Nat. Chem., 2013, 5, 115–121), would be just as favored for Main Group silylene complexes.

scholarly journals SYNTHESIS, STRUCTURE, TAUTOMERISM AND INVESTIGATION OF SOME QUANTUM CHEMICAL PARAMETERS OF COMPOUND 2-(4,6-DIOXO-1,3,5-TRIAZINAN-2- YLIDENE)HYDRAZINECARBOXYAMIDE

2020 ◽  
Vol 5 (7(76)) ◽  
pp. 65-68
Author(s):  
Bakhtiyor Ganiyev ◽  
Bako Umarov ◽  
Gulyayra Kholikova ◽  
Furqat Salimov ◽  
Ferangiz Aslonova
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Elemental Analysis ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Parameters ◽  
Dft Methods ◽  
Functional Theory ◽  
Quantum Chemical Parameters ◽  
Composite Methods

This article describes the synthesis and tautomerism of 2- (4,6-dioxo-1,3,5-triazinan-2-ylidene) hydrazinecarboxyamide. The synthesized compound was investigated using elemental analysis methods, and quantum chemical calculations performed in ChemCraft 1.8 and Gaussian programs. Composite methods of the Gaussian family (G4) and density functional theory (DFT) methods (BLYP / 6-311 + G (d, p)) were used. The data obtained indicate that the BLYP / 6-311 + G (d, p) well suited for describing such systems in order to save 66 machine resources. Based on the calculated resistance series, it was established that the main form is diketoenolform.

scholarly journals First Characterization of the Formation of Anthocyanin–Ge and Anthocyanin–B Complexes through UV–Vis Spectroscopy and Density Functional Theory Quantum Chemical Calculations

2021 ◽  
Vol 69 (4) ◽  
pp. 1272-1282
Author(s):  
Laura Estévez ◽  
Marta Queizán ◽  
Ricardo A. Mosquera ◽  
Lucia Guidi ◽  
Ermes Lo Piccolo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Vis Spectroscopy
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