HIGH-LEVEL QUANTUM-CHEMICAL CALCULATIONS OF AZOLES, PHOSPHOLS AND PHOSPHASOLS WITHIN THE FRAMEWORK OF ELECTRON DENSITY FUNCTIONAL THEORY

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

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

10.22541/au.160349163.36570863/v1 ◽

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

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An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc–Zn

The Journal of Chemical Physics ◽

10.1063/1.4799917 ◽

2013 ◽

Vol 138 (16) ◽

pp. 164303 ◽

Cited By ~ 27

Author(s):

G. L. Gutsev ◽

C. W. Weatherford ◽

K. G. Belay ◽

B. R. Ramachandran ◽

P. Jena

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Density Functional ◽

Structure And Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electron Density Functional Theory ◽

Singly Charged

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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 ◽

10.1007/s12043-018-1526-0 ◽

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

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Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory

Physical Review B ◽

10.1103/physrevb.82.161418 ◽

2010 ◽

Vol 82 (16) ◽

Cited By ~ 38

Author(s):

Paula Havu ◽

Volker Blum ◽

Ville Havu ◽

Patrick Rinke ◽

Matthias Scheffler

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Surface Reconstruction ◽

Density Functional ◽

Large Scale ◽

Functional Theory ◽

Electron Density Functional Theory ◽

Scale Surface

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Hydroxyl Radical and Hydroxide Ion in Liquid Water: A Comparative Electron Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp044751p ◽

2005 ◽

Vol 109 (49) ◽

pp. 23605-23610 ◽

Cited By ~ 32

Author(s):

Peter Vassilev ◽

Manuel J. Louwerse ◽

Evert Jan Baerends

Keyword(s):

Density Functional Theory ◽

Hydroxyl Radical ◽

Electron Density ◽

Liquid Water ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydroxide Ion ◽

Electron Density Functional Theory ◽

Comparative Electron

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

Chemical Communications ◽

10.1039/c4cc02470b ◽

2014 ◽

Vol 50 (62) ◽

pp. 8522-8525 ◽

Cited By ~ 2

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.

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