Influence of Temperature on the Rotameric Forms of the Propyl Acetate Molecule: Raman and FTIR Spectroscopic Studies Aided by ab Initio and Car–Parrinello Molecular Dynamics Simulations

Bipan Dutta; Takeyuki Tanaka; Joydeep Chowdhury

doi:10.1021/acs.jpca.5b03486

Influence of Temperature on the Rotameric Forms of the Propyl Acetate Molecule: Raman and FTIR Spectroscopic Studies Aided by ab Initio and Car–Parrinello Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b03486 ◽

2015 ◽

Vol 119 (29) ◽

pp. 8062-8075 ◽

Cited By ~ 1

Author(s):

Bipan Dutta ◽

Takeyuki Tanaka ◽

Joydeep Chowdhury

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Spectroscopic Studies ◽

Propyl Acetate ◽

Influence Of Temperature ◽

Influence Of Temperature On ◽

Dynamics Simulations ◽

Acetate Molecule

Download Full-text

Influence of Temperature on Molecular Adsorption and Transport at Liposome Surfaces Studied by Molecular Dynamics Simulations and Second Harmonic Generation Spectroscopy

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c04263 ◽

2021 ◽

Author(s):

Prakash Hamal ◽

Visal Subasinghege Don ◽

Huy Nguyenhuu ◽

Jeewan C. Ranasinghe ◽

Julia A. Nauman ◽

...

Keyword(s):

Molecular Dynamics ◽

Second Harmonic Generation ◽

Molecular Dynamics Simulations ◽

Harmonic Generation ◽

Second Harmonic ◽

Molecular Adsorption ◽

Influence Of Temperature ◽

Influence Of Temperature On ◽

Dynamics Simulations ◽

Second Harmonic Generation Spectroscopy

Download Full-text

The influence of temperature on the maximum strength for nanocrystallime materials by molecular dynamics simulations

The proceedings of the JSME annual meeting ◽

10.1299/jsmemecjo.2004.6.0_239 ◽

2004 ◽

Vol 2004.6 (0) ◽

pp. 239-240

Author(s):

Tomotsugu SHIMOKAWA ◽

Toshiyasu KINARI ◽

Sukenori SHINTAKU ◽

Akihiro NAKATANI ◽

Hiroshi KITAGAWA

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Maximum Strength ◽

Influence Of Temperature ◽

Influence Of Temperature On ◽

Dynamics Simulations

Download Full-text

Study of the influence of temperature on the dynamics of the catalytic cleft in 1,3-1,4-β-glucanase by molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-006-0110-6 ◽

2006 ◽

Vol 12 (6) ◽

pp. 835-845 ◽

Cited By ~ 3

Author(s):

Raimundo Gargallo ◽

Juan Cedano ◽

Angel Mozo-Villarias ◽

Enrique Querol ◽

Baldomero Oliva

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Influence Of Temperature ◽

Influence Of Temperature On ◽

Dynamics Simulations ◽

Catalytic Cleft

Download Full-text

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

Scientific Reports ◽

10.1038/s41598-018-37333-9 ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 3

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Thermodynamic Stability ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Magnetic States

Download Full-text

The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.201102138 ◽

2012 ◽

Vol 18 (18) ◽

pp. 5612-5619 ◽

Cited By ~ 25

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Active Species ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer’s Disease. Insights from Ab Initio and Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00262 ◽

2021 ◽

Author(s):

Alessandra G. Ritacca ◽

Ida Ritacco ◽

Eslam Dabbish ◽

Nino Russo ◽

Gloria Mazzone ◽

...

Keyword(s):

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Multiple Targets ◽

Dynamics Simulations

Download Full-text

Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys

2006 HPCMP Users Group Conference (HPCMP-UGC'06) ◽

10.1109/hpcmp-ugc.2006.1 ◽

2006 ◽

Author(s):

Mark Asta ◽

Dallas Trinkle ◽

Christopher Woodward

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

New Insights into the Jahn-Teller Effect through ab initio Quantum-Mechanical/Molecular-Mechanical Molecular Dynamics Simulations of CuII in Water

ChemPhysChem ◽

10.1002/cphc.200300659 ◽

2003 ◽

Vol 4 (9) ◽

pp. 931-943 ◽

Cited By ~ 56

Author(s):

Christian F. Schwenk ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Teller Effect ◽

Quantum Mechanical ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Dynamics Simulations

Download Full-text

Time-temperature-transformation and continuous-heating-transformation diagrams of GeSb2Te4 from nanosecond-long ab initio molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2016.09.011 ◽

2016 ◽

Vol 121 ◽

pp. 257-265 ◽

Cited By ~ 11

Author(s):

Kewu Bai ◽

Teck L. Tan ◽

Paulo S. Branicio ◽

Michael B. Sullivan

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Continuous Heating ◽

Temperature Transformation ◽

Transformation Diagrams ◽

Dynamics Simulations

Download Full-text