Phenol-benzene complexation dynamics: Quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy

2006 ◽  
Vol 125 (24) ◽  
pp. 244508 ◽  
Author(s):  
Kijeong Kwac ◽  
Chewook Lee ◽  
Yousung Jung ◽  
Jaebeom Han ◽  
Kyungwon Kwak ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectroscopy ◽  
Quantum Chemistry ◽  
Molecular Dynamics Simulations ◽  
Two Dimensional ◽  
Quantum Chemistry Calculation ◽  
Chemistry Calculation ◽  
Dynamics Simulations

scholarly journals Peptide-Protein Binding Investigated by Far-IR Spectroscopy and Molecular Dynamics Simulations

2017 ◽  
Vol 112 (12) ◽  
pp. 2575-2588 ◽  
Author(s):  
Yoann Cote ◽  
Yves Nominé ◽  
Juan Ramirez ◽  
Petra Hellwig ◽  
Roland H. Stote
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectroscopy ◽  
Protein Binding ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Substrate induced freezing, melting and depinning transitions in two-dimensional liquid crystalline systems

2022 ◽  
Author(s):  
Bharti bharti ◽  
Debabrata Deb
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystals ◽  
Molecular Dynamics Simulations ◽  
Liquid Crystalline ◽  
Two Dimensional ◽  
One Dimensional ◽  
The One ◽  
Dynamics Simulations

We use molecular dynamics simulations to investigate the ordering phenomena in two-dimensional (2D) liquid crystals over the one-dimensional periodic substrate (1DPS). We have used Gay-Berne (GB) potential to model the...

Molecular dynamics simulations on the dynamics of two-dimensional rounded squares

2018 ◽  
Vol 27 (8) ◽  
pp. 088203 ◽  
Author(s):  
Zhang-lin Hou ◽  
Ying Ju ◽  
Yi-wu Zong ◽  
Fang-fu Ye ◽  
Kun Zhao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Two Dimensional ◽  
Dynamics Simulations

Scattering patterns and stress–strain relations on phase-separated ABA block copolymers under uniaxial elongating simulations

Soft Matter ◽  
2019 ◽  
Vol 15 (5) ◽  
pp. 926-936 ◽  
Author(s):  
Katsumi Hagita ◽  
Keizo Akutagawa ◽  
Tetsuo Tominaga ◽  
Hiroshi Jinnai
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Two Dimensional ◽  
Stress Strain ◽  
Uniaxial Stretching ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

To develop molecularly based interpretations of the two-dimensional scattering patterns (2DSPs) of phase-separated block copolymers (BCPs), we performed coarse-grained molecular dynamics simulations of ABA tri-BCPs under uniaxial stretching for block-fractions where the A-segment (glassy domain) is smaller than the B-segment (rubbery domain), and estimated the behaviour of their 2DSPs.

Sign in / Sign up

Export Citation Format

Share Document