Microsolvation of methyl hydrogen peroxide: Ab initio quantum chemical approach

Anant D. Kulkarni; Dhurba Rai; Libero J. Bartolotti; Rajeev K. Pathak

doi:10.1063/1.3179753

Microsolvation of methyl hydrogen peroxide: Ab initio quantum chemical approach

The Journal of Chemical Physics ◽

10.1063/1.3179753 ◽

2009 ◽

Vol 131 (5) ◽

pp. 054310 ◽

Cited By ~ 9

Author(s):

Anant D. Kulkarni ◽

Dhurba Rai ◽

Libero J. Bartolotti ◽

Rajeev K. Pathak

Keyword(s):

Hydrogen Peroxide ◽

Ab Initio ◽

Quantum Chemical ◽

Chemical Approach ◽

Quantum Chemical Approach

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A general quantum chemical approach to study the locally perturbed periodic systems: A new development of the ab initio crystal elongation method

The Journal of Chemical Physics ◽

10.1063/1.470100 ◽

1995 ◽

Vol 103 (2) ◽

pp. 663-675 ◽

Cited By ~ 7

Author(s):

Masaki Mitani ◽

Akira Imamura

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Periodic Systems ◽

General Quantum ◽

Elongation Method ◽

Chemical Approach ◽

New Development ◽

Quantum Chemical Approach ◽

Perturbed Periodic

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AB Initio Quantum Chemical Approach to the Antibiotic Activity of β-Lactams

Medicinal Chemistry Advances ◽

10.1016/b978-0-08-025297-1.50014-3 ◽

1981 ◽

pp. 103-116

Author(s):

C. Petrongolo ◽

G. Ranghino ◽

R. Scordamaglia

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Antibiotic Activity ◽

Chemical Approach ◽

Quantum Chemical Approach

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Molecular structure, NBO analysis of the hydrogen-bonded interactions, Spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - Quantum chemical approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2020.119388 ◽

2020 ◽

pp. 119388

Author(s):

S.J. Jenepha Mary ◽

Sayantan Pradhan ◽

C. James

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Quantum Chemical ◽

Nbo Analysis ◽

The Novel ◽

Chemical Approach ◽

Ft Ir ◽

Quantum Chemical Approach ◽

Ft Raman ◽

Hydrogen Bonded

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Inhibitory action of Macaranga peltata leaves extract on the corrosion of mild steel in 0.5 M sulphuric Acid- Quantum chemical approach

Materials Today Proceedings ◽

10.1016/j.matpr.2021.03.446 ◽

2021 ◽

Author(s):

K.K. Athul ◽

P. Thilagavathy ◽

D. Nalini

Keyword(s):

Mild Steel ◽

Sulphuric Acid ◽

Quantum Chemical ◽

Inhibitory Action ◽

Chemical Approach ◽

Quantum Chemical Approach

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Using a quantum-chemical approach for the investigation of corrosion on surfaces of metals and alloys

Materials Science ◽

10.1007/s11003-011-9379-4 ◽

2011 ◽

Vol 47 (2) ◽

pp. 137-149

Author(s):

V. I. Pokhmurs’kyi ◽

S. A. Kornii ◽

V. I. Kopylets’

Keyword(s):

Quantum Chemical ◽

Metals And Alloys ◽

Chemical Approach ◽

Quantum Chemical Approach

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Quantum Chemical Approach to Structure‐Activity Relationships of Tetracycline Antibiotics

Journal of Pharmaceutical Sciences ◽

10.1002/jps.2600600413 ◽

1971 ◽

Vol 60 (4) ◽

pp. 576-582 ◽

Cited By ~ 34

Author(s):

Federico Peradejordi ◽

Alfred N. Martin ◽

Arthur Cammarata

Keyword(s):

Quantum Chemical ◽

Tetracycline Antibiotics ◽

Structure Activity Relationships ◽

Structure Activity ◽

Chemical Approach ◽

Quantum Chemical Approach

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A quantum chemical approach to the free energy calculations in condensed systems: The QM/MM method combined with the theory of energy representation

The Journal of Chemical Physics ◽

10.1063/1.1774981 ◽

2004 ◽

Vol 121 (9) ◽

pp. 3989-3999 ◽

Cited By ~ 67

Author(s):

Hideaki Takahashi ◽

Nobuyuki Matubayasi ◽

Masaru Nakahara ◽

Tomoshige Nitta

Keyword(s):

Free Energy ◽

Quantum Chemical ◽

Free Energy Calculations ◽

Energy Calculations ◽

Chemical Approach ◽

Quantum Chemical Approach ◽

Condensed Systems

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Quantum Chemical Approach to Metal-polymer Interfaces

Journal of the Japan Society of Colour Material ◽

10.4011/shikizai1937.67.641 ◽

1994 ◽

Vol 67 (10) ◽

pp. 641-652

Author(s):

Shigeyoshi MAEDA

Keyword(s):

Quantum Chemical ◽

Polymer Interfaces ◽

Chemical Approach ◽

Quantum Chemical Approach ◽

Metal Polymer

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β-cyclodextrin-lenalidomide anticancer drug delivery nanosystem: A quantum chemical approach

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117762 ◽

2021 ◽

pp. 117762

Author(s):

Hossein Harati ◽

Ali Morsali ◽

Mohammad Reza Bozorgmehr ◽

S. Ali Beyramabadi

Keyword(s):

Drug Delivery ◽

Anticancer Drug ◽

Quantum Chemical ◽

Anticancer Drug Delivery ◽

Chemical Approach ◽

Quantum Chemical Approach

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3D structural analysis of copper(II) complex of glycine – Experimental mass spectrometric and theoretical quantum chemical approach

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.10.088 ◽

2019 ◽

Vol 1179 ◽

pp. 192-204 ◽

Cited By ~ 7

Author(s):

Bojidarka Ivanova ◽

Michael Spiteller

Keyword(s):

Structural Analysis ◽

Quantum Chemical ◽

Mass Spectrometric ◽

Chemical Approach ◽

Quantum Chemical Approach

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