Conformational Preferences of Ethyl Propionate Molecule: Raman, Temperature Dependent FTIR Spectroscopic Study Aided by ab Initio Quantum Chemical and Car–Parrinello Molecular Dynamics Simulation Studies

Bipan Dutta; Takeyuki Tanaka; Arup Banerjee; Joydeep Chowdhury

doi:10.1021/jp404247v

Conformational Preferences of Ethyl Propionate Molecule: Raman, Temperature Dependent FTIR Spectroscopic Study Aided by ab Initio Quantum Chemical and Car–Parrinello Molecular Dynamics Simulation Studies

The Journal of Physical Chemistry A ◽

10.1021/jp404247v ◽

2013 ◽

Vol 117 (23) ◽

pp. 4838-4850 ◽

Cited By ~ 8

Author(s):

Bipan Dutta ◽

Takeyuki Tanaka ◽

Arup Banerjee ◽

Joydeep Chowdhury

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Spectroscopic Study ◽

Ab Initio ◽

Quantum Chemical ◽

Dynamics Simulation ◽

Simulation Studies ◽

Temperature Dependent ◽

Ethyl Propionate ◽

Conformational Preferences

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Experimental, adsorption, quantum chemical and molecular dynamics simulation studies on the corrosion inhibition performance of Vincamine on J55 steel in acidic medium

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.129533 ◽

2021 ◽

Vol 1227 ◽

pp. 129533

Author(s):

Nkem B. Iroha ◽

N.A. Madueke ◽

V. Mkpenie ◽

B.T. Ogunyemi ◽

Lebe A. Nnanna ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Corrosion Inhibition ◽

Quantum Chemical ◽

Acidic Medium ◽

Dynamics Simulation ◽

Simulation Studies ◽

Experimental Adsorption ◽

Inhibition Performance

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Molecular Dynamics Simulation Studies of the Temperature-Dependent Structure and Dynamics of Isopropanol–Water Liquid Mixtures at Low Alcohol Content

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.9b05631 ◽

2019 ◽

Vol 123 (35) ◽

pp. 7599-7610 ◽

Cited By ~ 4

Author(s):

Szilvia Pothoczki ◽

László Pusztai ◽

Imre Bakó

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Liquid Mixtures ◽

Dynamics Simulation ◽

Simulation Studies ◽

Temperature Dependent ◽

Alcohol Content ◽

Structure And Dynamics ◽

Low Alcohol

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Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron

Journal of Molecular Liquids ◽

10.1016/j.molliq.2016.03.042 ◽

2016 ◽

Vol 219 ◽

pp. 497-504 ◽

Cited By ~ 57

Author(s):

Savaş Kaya ◽

Cemal Kaya ◽

Lei Guo ◽

Fatma Kandemirli ◽

Burak Tüzün ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Quantum Chemical ◽

Dynamics Simulation ◽

Simulation Studies ◽

Thiadiazole Derivatives ◽

Corrosion Of Iron

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Structure and ion-ion interactions in trifluoroacetate-based ionic liquids: Quantum chemical and molecular dynamics simulation studies

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.115449 ◽

2021 ◽

Vol 328 ◽

pp. 115449

Author(s):

I.V. Fedorova ◽

M.A. Krestyaninov ◽

L.P. Safonova

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Molecular Dynamics Simulation ◽

Quantum Chemical ◽

Dynamics Simulation ◽

Simulation Studies ◽

Ion Interactions

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Weight Loss, Electrochemical, Quantum Chemical Calculation, and Molecular Dynamics Simulation Studies on 2-(Benzylthio)-1,4,5-triphenyl-1H-imidazole as an Inhibitor for Carbon Steel Corrosion in Hydrochloric Acid

Industrial & Engineering Chemistry Research ◽

10.1021/ie401034h ◽

2013 ◽

Vol 52 (40) ◽

pp. 14315-14327 ◽

Cited By ~ 55

Author(s):

Dris Ben Hmamou ◽

Rachid Salghi ◽

Abdelkader Zarrouk ◽

Mohamed Reda Aouad ◽

Omar Benali ◽

...

Keyword(s):

Molecular Dynamics ◽

Weight Loss ◽

Molecular Dynamics Simulation ◽

Carbon Steel ◽

Hydrochloric Acid ◽

Quantum Chemical ◽

Steel Corrosion ◽

Dynamics Simulation ◽

Chemical Calculation ◽

Simulation Studies

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Enhanced Ab Initio Molecular Dynamics Simulation of the Temperature-Dependent Thermodynamics for the Diffusion of Carbon Monoxide on Ru(0001) Surface

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b05722 ◽

2015 ◽

Vol 119 (47) ◽

pp. 26422-26428 ◽

Cited By ~ 6

Author(s):

Zhe-Ning Chen ◽

Lin Shen ◽

Mingjun Yang ◽

Gang Fu ◽

Hao Hu

Keyword(s):

Molecular Dynamics ◽

Carbon Monoxide ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Temperature Dependent

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Insights into the Structure and Dynamics of a Room-Temperature Ionic Liquid: Ab Initio Molecular Dynamics Simulation Studies of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate ([bmim][PF6]) and the [bmim][PF6]−CO2Mixture

The Journal of Physical Chemistry B ◽

10.1021/jp068898n ◽

2007 ◽

Vol 111 (17) ◽

pp. 4477-4487 ◽

Cited By ~ 118

Author(s):

B. L. Bhargava ◽

S. Balasubramanian

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Room Temperature ◽

Room Temperature Ionic Liquid ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Simulation Studies ◽

Structure And Dynamics

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Fluorine induced conformational switching and modulation in photophysical properties of 7-fluorotryptophan: Spectroscopic, quantum chemical calculation and molecular dynamics simulation studies

Journal of Photochemistry and Photobiology ◽

10.1016/j.jpap.2020.100011 ◽

2020 ◽

Vol 3-4 ◽

pp. 100011

Author(s):

Tonima Nandy ◽

Saptarsi Mondal ◽

Prashant Chandra Singh

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Photophysical Properties ◽

Dynamics Simulation ◽

Chemical Calculation ◽

Simulation Studies ◽

Conformational Switching

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Chiral recognition of Propranolol enantiomers by β-Cyclodextrin: Quantum chemical calculation and molecular dynamics simulation studies

Chemical Physics ◽

10.1016/j.chemphys.2014.10.008 ◽

2014 ◽

Vol 445 ◽

pp. 5-13 ◽

Cited By ~ 14

Author(s):

Mohammad Hadi Ghatee ◽

Tahereh Sedghamiz

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Chiral Recognition ◽

Dynamics Simulation ◽

Chemical Calculation ◽

Simulation Studies

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Ab Initio Molecular Dynamics Simulation of the Amorphous Structure of Ca-Mg-Cu and Ca-Mg-Zn Alloys (Preprint)

10.21236/ada566094 ◽

2012 ◽

Author(s):

O. N. Senkov ◽

Y. Q. Cheng

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Amorphous Structure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Zn Alloys

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