Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model

Chemical Physics Letters ◽

10.1016/j.cplett.2018.04.006 ◽

2018 ◽

Vol 700 ◽

pp. 149-155 ◽

Author(s):

Moto Tarumi ◽

Hiromi Nakai

Keyword(s):

Condensed Phase ◽

Quantum Chemical ◽

Body Type ◽

Solvation Model ◽

Chemical Approach ◽

Quantum Chemical Approach

Download Full-text

Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model

The Journal of Chemical Physics ◽

10.1063/1.4900629 ◽

2014 ◽

Vol 141 (17) ◽

pp. 174106 ◽

Author(s):

Hiromi Nakai ◽

Atsushi Ishikawa

Keyword(s):

Condensed Phase ◽

Quantum Chemical ◽

Solvation Model ◽

Chemical Approach ◽

Quantum Chemical Approach

Download Full-text

Quantum chemical approach for condensed-phase thermochemistry (II): Applications to formation and combustion reactions of liquid organic molecules

Chemical Physics Letters ◽

10.1016/j.cplett.2015.01.054 ◽

2015 ◽

Vol 624 ◽

pp. 6-11 ◽

Author(s):

Atsushi Ishikawa ◽

Hiromi Nakai

Keyword(s):

Condensed Phase ◽

Quantum Chemical ◽

Organic Molecules ◽

Chemical Approach ◽

Quantum Chemical Approach

Download Full-text

Correlation between the local OH stretching vibration wavenumber and the hydrogen bonding pattern of water in a condensed phase: Quantum chemical approach to analyze the broad OH band

Journal of Molecular Structure ◽

10.1016/j.molstruc.2012.09.038 ◽

2012 ◽

Vol 1029 ◽

pp. 209-216 ◽

Author(s):

Takafumi Shimoaka ◽

Takeshi Hasegawa ◽

Keiichi Ohno ◽

Yukiteru Katsumoto

Keyword(s):

Hydrogen Bonding ◽

Condensed Phase ◽

Quantum Chemical ◽

Hydrogen Bonding Pattern ◽

Chemical Approach ◽

Stretching Vibration ◽

Quantum Chemical Approach

Download Full-text

Quantum chemical approach for condensed-phase thermochemistry (III): Accurate evaluation of proton hydration energy and standard hydrogen electrode potential

Chemical Physics Letters ◽

10.1016/j.cplett.2016.03.004 ◽

2016 ◽

Vol 650 ◽

pp. 159-164 ◽

Author(s):

Atsushi Ishikawa ◽

Hiromi Nakai

Keyword(s):

Condensed Phase ◽

Quantum Chemical ◽

Electrode Potential ◽

Hydration Energy ◽

Standard Hydrogen Electrode ◽

Hydrogen Electrode ◽

Accurate Evaluation ◽

Chemical Approach ◽

Quantum Chemical Approach

Download Full-text

Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules

Chemical Physics Letters ◽

10.1016/j.cplett.2016.05.041 ◽

2016 ◽

Vol 655-656 ◽

pp. 103-109 ◽

Author(s):

Atsushi Ishikawa ◽

Masahiro Kamata ◽

Hiromi Nakai

Keyword(s):

Condensed Phase ◽

Quantum Chemical ◽

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

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

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