Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethers

A series of 19 hydroxylated polybrominated diphenyl ethers (OH-PBDEs) have been studied using density functional theory (DFT) and molecular dynamics simulations with the purpose of investigating eventual correlations between their physicochemical properties and toxic action.

Download Full-text

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04667a ◽

2020 ◽

Author(s):

Lijuan Meng ◽

Jinlian Lu ◽

Yujie Bai ◽

Lili Liu ◽

Tang Jingyi ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Chemical Vapor Deposition ◽

Molecular Dynamics Simulations ◽

Vapor Deposition ◽

Density Functional ◽

Chemical Vapor ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

Download Full-text

RDX Compression, α→ γ Phase Transition, and Shock Hugoniot Calculations from Density-Functional-Theory-Based Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b06415 ◽

2016 ◽

Vol 120 (35) ◽

pp. 19547-19557 ◽

Cited By ~ 4

Author(s):

Dan C. Sorescu ◽

Betsy M. Rice

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Functional Theory ◽

Shock Hugoniot ◽

Dynamics Simulations

Download Full-text

Threshold defect production in silicon determined by density functional theory molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.78.045202 ◽

2008 ◽

Vol 78 (4) ◽

Cited By ~ 105

Author(s):

E. Holmström ◽

A. Kuronen ◽

K. Nordlund

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Defect Production ◽

Functional Theory ◽

Dynamics Simulations

Download Full-text

FIRST PRINCIPLES MOLECULAR DYNAMICS SIMULATIONS USING DENSITY-FUNCTIONAL THEORY

Reviews of Modern Quantum Chemistry ◽

10.1142/9789812775702_0056 ◽

2002 ◽

pp. 1684-1734 ◽

Cited By ~ 4

Author(s):

Marat Valiev ◽

Eric J. Bylaska ◽

A. Gramada ◽

John H. Weare

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.01.037 ◽

2018 ◽

Vol 116 ◽

pp. 209-215 ◽

Cited By ~ 5

Author(s):

Xiao-Wei Sun ◽

Zi-Jiang Liu ◽

Wei-Long Quan ◽

Ting Song ◽

Rabah Khenata ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

High Pressure ◽

High Temperature ◽

Physical Properties ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

Download Full-text

Adhesion of protein residues to substituted (111) diamond surfaces: An insight from density functional theory and classical molecular dynamics simulations

Journal of Biomedical Materials Research Part A ◽

10.1002/jbm.a.31700 ◽

2008 ◽

Vol 86A (4) ◽

pp. 1113-1121 ◽

Cited By ~ 12

Author(s):

Konstantin B. Borisenko ◽

Helen J. Reavy ◽

Qi Zhao ◽

Eric W. Abel

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Functional Theory ◽

Diamond Surfaces ◽

Protein Residues ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

Fluids density functional theory and initializing molecular dynamics simulations of block copolymers

The Journal of Chemical Physics ◽

10.1063/1.4943982 ◽

2016 ◽

Vol 144 (12) ◽

pp. 124904 ◽

Cited By ~ 15

Author(s):

Jonathan R. Brown ◽

Youngmi Seo ◽

Tiara Ann D. Maula ◽

Lisa M. Hall

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Block Copolymers ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Functional Theory ◽

Dynamics Simulations

Download Full-text

Density-Functional Theory Molecular Dynamics Simulations and Experimental Characterization of a-Al2O3/SiGe Interfaces

ACS Applied Materials & Interfaces ◽

10.1021/acsami.5b08727 ◽

2015 ◽

Vol 7 (47) ◽

pp. 26275-26283 ◽

Cited By ~ 7

Author(s):

Evgueni Chagarov ◽

Kasra Sardashti ◽

Tobin Kaufman-Osborn ◽

Shailesh Madisetti ◽

Serge Oktyabrsky ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Experimental Characterization ◽

Functional Theory ◽

Dynamics Simulations

Download Full-text

Studies on the Encapsulation of F–in Single Walled Nanotubes of Different Chiralities Using Density Functional Theory Calculations and Car–Parrinello Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp210668b ◽

2012 ◽

Vol 116 (23) ◽

pp. 5519-5528 ◽

Cited By ~ 9

Author(s):

P. Ravinder ◽

R. Mahesh Kumar ◽

V. Subramanian

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Single Walled Nanotubes ◽

Dynamics Simulations

Download Full-text

Getting excited: challenges in quantum-classical studies of excitons in polymeric systems

Physical Chemistry Chemical Physics ◽

10.1039/c6cp02944b ◽

2016 ◽

Vol 18 (44) ◽

pp. 30297-30304 ◽

Cited By ~ 7

Author(s):

Behnaz Bagheri ◽

Björn Baumeier ◽

Mikko Karttunen

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Quantum Chemical ◽

Density Functional ◽

Phenylene Ethynylene ◽

Many Body ◽

Functional Theory ◽

Polymeric Systems ◽

The Density Functional Theory ◽

Classical Studies

A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) and many-body Green's functions theory (GW-BSE) was performed to describe the conformational and optical properties of diphenylethyne (DPE), methylated-DPE and poly para phenylene ethynylene (PPE).

Download Full-text