Prediction of the variation of PGA strength during hydrolysis by a combination of empirical equation, density functional theory calculation, and molecular dynamics simulation

Chuan Chen; Shin-Pon Ju; Wei-Chun Huang; Jenn-Sen Lin; Chien-Chia Chen

doi:10.1063/1.4884195

Prediction of the variation of PGA strength during hydrolysis by a combination of empirical equation, density functional theory calculation, and molecular dynamics simulation

AIP Advances ◽

10.1063/1.4884195 ◽

2014 ◽

Vol 4 (7) ◽

pp. 077104 ◽

Cited By ~ 1

Author(s):

Chuan Chen ◽

Shin-Pon Ju ◽

Wei-Chun Huang ◽

Jenn-Sen Lin ◽

Chien-Chia Chen

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Empirical Equation ◽

Density Functional Theory Calculation ◽

Dynamics Simulation ◽

Functional Theory ◽

Theory Calculation

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Prediction of Optical and Dielectric Properties of 4-Cyano-4-pentylbiphenyl Liquid Crystals by Molecular Dynamics Simulation, Coarse-Grained Dynamics Simulation, and Density Functional Theory Calculation

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b12222 ◽

2016 ◽

Vol 120 (26) ◽

pp. 14277-14288 ◽

Cited By ~ 7

Author(s):

Shin-Pon Ju ◽

Sheng-Chieh Huang ◽

Ken-Huang Lin ◽

Hsing-Yin Chen ◽

Ting-Kai Shen

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Dielectric Properties ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Dynamics Simulation ◽

Coarse Grained ◽

Functional Theory ◽

Theory Calculation

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Understanding the structural, mechanical, thermal, and electronic properties of MgCa bulk metallic glasses by molecular dynamics simulation and density functional theory calculation

Computational Materials Science ◽

10.1016/j.commatsci.2018.08.007 ◽

2018 ◽

Vol 154 ◽

pp. 256-265 ◽

Cited By ~ 2

Author(s):

Shin-Pon Ju ◽

Cheng-Chia Yang

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Electronic Properties ◽

Metallic Glasses ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Dynamics Simulation ◽

Functional Theory ◽

Theory Calculation

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Doping Graphene with Ferroelectric β-PVDF Polymer Film: Density Functional Theory Calculation and Molecular Dynamics Simulation

Science of Advanced Materials ◽

10.1166/sam.2014.2221 ◽

2014 ◽

Vol 6 (11) ◽

pp. 2422-2427 ◽

Cited By ~ 2

Author(s):

Nodo Lee ◽

Jinhee Lee ◽

Taekhee Ryu ◽

Youngjune Kim ◽

Yves Lansac ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Polymer Film ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Dynamics Simulation ◽

Functional Theory ◽

Film Density ◽

Theory Calculation

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Effects of Strontium incorporation to Mg-Zn-Ca biodegradable bulk metallic glass investigated by molecular dynamics simulation and density functional theory calculation

Scientific Reports ◽

10.1038/s41598-020-58789-8 ◽

2020 ◽

Vol 10 (1) ◽

Cited By ~ 1

Author(s):

Shih-Jye Sun ◽

Shin-Pon Ju ◽

Cheng-Chia Yang ◽

Kai-Chi Chang ◽

I-Jui Lee

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Metallic Glass ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Dynamics Simulation ◽

Functional Theory ◽

Strontium Incorporation ◽

Theory Calculation

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Computational insights into the sorption mechanism of polycyclic aromatic hydrocarbons by carbon nanotube through density functional theory calculation and molecular dynamics simulation

Computational Materials Science ◽

10.1016/j.commatsci.2020.109677 ◽

2020 ◽

Vol 179 ◽

pp. 109677 ◽

Cited By ~ 7

Author(s):

Baichun Hu ◽

Zisen Gao ◽

Hanxun Wang ◽

Jian Wang ◽

Maosheng Cheng

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Aromatic Hydrocarbons ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Dynamics Simulation ◽

Sorption Mechanism ◽

Functional Theory ◽

Polycyclic Aromatic ◽

Theory Calculation

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Investigation of Corrosion Inhibitors Adsorption on Metals Using Density Functional Theory and Molecular Dynamics Simulation

Corrosion Inhibitors ◽

10.5772/intechopen.84126 ◽

2019 ◽

Cited By ~ 1

Author(s):

Ambrish Singh ◽

Kashif R. Ansari ◽

Mumtaz A. Quraishi ◽

Yuanhua Lin

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Corrosion Inhibitors ◽

Dynamics Simulation ◽

Functional Theory

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Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1674695 ◽

2019 ◽

Vol 38 (14) ◽

pp. 4325-4335 ◽

Cited By ~ 6

Author(s):

Sathishkumar Chinnasamy ◽

Gurudeeban Selvaraj ◽

Aman Chandra Kaushik ◽

Satyavani Kaliamurthi ◽

Selvaraj Chandrabose ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Mass Action ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Mass Action Kinetics

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Molecular dynamics simulation of formamide in water using density functional theory and classical potentials

The Journal of Chemical Physics ◽

10.1063/1.479299 ◽

1999 ◽

Vol 111 (3) ◽

pp. 1117-1125 ◽

Cited By ~ 32

Author(s):

S. Chalmet ◽

M. F. Ruiz-López

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory

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Density Functional Theory and Molecular Dynamics Simulation of Poly(dimethylsiloxane) Melts near Silica Surfaces

Macromolecules ◽

10.1021/ma051001k ◽

2005 ◽

Vol 38 (20) ◽

pp. 8562-8573 ◽

Cited By ~ 5

Author(s):

Shyamal K. Nath ◽

Amalie L. Frischknecht ◽

John G. Curro ◽

John D. McCoy

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Silica Surfaces

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A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies

Portugaliae Electrochimica Acta ◽

10.4152/pea.2021390504 ◽

2021 ◽

Vol 39 (5) ◽

pp. 349-379

Author(s):

I Kaabi ◽

T Douadi ◽

D Daoud ◽

S Amamra ◽

S Chafaa

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Schiff Base ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Experimental Density ◽

Hcl Medium

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