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

Download Full-text

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

Download Full-text

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):

Sulphuric Acid ◽

Quantum Chemical ◽

Inhibitory Action ◽

Chemical Approach ◽

Quantum Chemical Approach

Download Full-text

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 ◽

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

Download Full-text

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 ◽

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

Download Full-text

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 ◽

Download Full-text

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

Download Full-text

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 ◽

Author(s):

Bojidarka Ivanova ◽

Michael Spiteller

Keyword(s):

Structural Analysis ◽

Quantum Chemical ◽

Mass Spectrometric ◽

Chemical Approach ◽

Quantum Chemical Approach

Download Full-text

Thermodynamic and quantum-chemical approach to explanation of the metabolism and side effects of sulfanylamides

Pharmaceutical Chemistry Journal ◽

10.1007/bf02509949 ◽

1999 ◽

Vol 33 (6) ◽

pp. 294-298 ◽

Author(s):

É. T. Oganesyan ◽

D. E. Tvorovskii ◽

V. V. Fed'kov ◽

L. P. Smirnova

Keyword(s):

Side Effects ◽

Quantum Chemical ◽

Chemical Approach ◽

Quantum Chemical Approach

Download Full-text

Evaluation of photovoltaic properties and effective conjugated length of DTTTD-based polymers as donor in BHJ solar cells; quantum chemical approach

Polymer ◽

10.1016/j.polymer.2017.08.044 ◽

2017 ◽

Vol 126 ◽

pp. 162-176 ◽

Author(s):

Azar Ostovan ◽

Zabiollah Mahdavifar ◽

Mehrdad Bamdad

Keyword(s):

Solar Cells ◽

Quantum Chemical ◽

Photovoltaic Properties ◽

Chemical Approach ◽

Quantum Chemical Approach

Download Full-text

Calculations of Henry Constants and Partition Coefficients Using Quantum Chemical Approach

Experientia Supplementum - Quantitative Structure-Activity Relationships ◽

10.1007/978-3-0348-5795-6_32 ◽

1976 ◽

pp. 217-230 ◽

Author(s):

R. Zahradník ◽

P. Hobza ◽

Z. Slanina

Keyword(s):

Quantum Chemical ◽

Partition Coefficients ◽

Chemical Approach ◽

Quantum Chemical Approach ◽

Henry Constants

Download Full-text