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1

[IEEE 2010 DoD High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC) - Schaumburg, IL, USA (2010.06.14-2010.06.17)] 2010 DoD High Performance Computing Modernization Program Users Group Conference - Dispersion Interactions in Calculations of Properties of Energetic Materials

Cencek, Wojciech, Rob, Fazle, Szalewicz, Krzysztof, Podeszwa, Rafal, Rice, Betsy M., Taylor, DeCarlos

Year:

2010

Language:

english

File:

PDF, 280 KB

english, 2010

2

Experimental and theoretical studies of the crystal structures of bis-isoxazole-bis-methylene dinitrate (BIDN) and bis-isoxazole tetramethylene tetranitrate (BITN) by x-ray crystallography and density functional theory

Taylor, Decarlos E., Sausa, Rosario C.

Journal:

Journal of Molecular Structure

Year:

2018

Language:

english

File:

PDF, 4.88 MB

english, 2018

3

Application of transfer Hamiltonian quantum mechanics to multi-scale modeling

Aditi Mallik, DeCarlos E. Taylor, Keith Runge, James W. Dufty

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 303 KB

english, 2004

4

Surface Binding of Organophosphates on Silica: Comparing Experiment and Theory

Taylor, DeCarlos E., Runge, Keith, Cory, Marshall G., Burns, Douglas S., Vasey, Joseph L., Hearn, John D., Griffith, Kara, Henley, Michael V.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.56 MB

english, 2013

5

Pressure dependent elastic constants of alpha and gamma cyclotrimethylene trinitramine: A quantum mechanical study

Taylor, DeCarlos E.

Journal:

Journal of Applied Physics

Year:

2014

Language:

english

File:

PDF, 1.63 MB

english, 2014

6

[IEEE 2009 DoD High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC) - San Diego, CA, USA (2009.06.15-2009.06.18)] 2009 DoD High Performance Computing Modernization Program Users Group Conference - Predictions of Properties of Energetic Materials from First Principles

Podeszwa, Rafal, Rice, Betsy M., Taylor, DeCarlos, Rob, Fazle, Szalewicz, Krzysztof

Year:

2009

Language:

english

File:

PDF, 261 KB

english, 2009

7

Procedure for building a consistent embedding at the QM–CM interface

Aditi Mallik, Decarlos E. Taylor, Keith Runge, James W. Dufty, H. -P. Cheng

Journal:

Scientific Modeling and Simulation SMNS

Year:

2006

Language:

english

File:

PDF, 400 KB

english, 2006

8

Graded methods for rapid generation of quantum mechanical forces in molecular dynamics simulations

DeCarlos E. Taylor, V.V. Karasiev, Keith Runge, S.B. Trickey, Frank E. Harris

Journal:

Computational Materials Science

Year:

2007

Language:

english

File:

PDF, 351 KB

english, 2007

9

A Comparison of Primary and Secondary Hydrogen Abstraction from Organophosphates by Hydroxyl Radical

Burns, Douglas S., Cory, Marshall G., Taylor, Decarlos E., Bunte, Steven W., Runge, Keith, Vasey, Joseph L.

Journal:

International Journal of Chemical Kinetics

Year:

2013

Language:

english

File:

PDF, 446 KB

english, 2013

10

The effects of stoichiometry on the mechanical properties of icosahedral boron carbide under loading

Taylor, DeCarlos E, McCauley, James W, Wright, T W

Journal:

Journal of Physics Condensed Matter

Year:

2012

Language:

english

File:

PDF, 1.33 MB

english, 2012

11

Intermolecular Forces and Molecular Dynamics Simulation of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry Adapted Perturbation Theory

Taylor, DeCarlos E.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.81 MB

english, 2013

12

Binding of Small Molecules to a Silica Surface: Comparing Experimental and Theoretical Results

Taylor, DeCarlos E., Runge, Keith, Cory, Marshall G., Burns, Douglas S., Vasey, Joseph L., Hearn, John D., Henley, Michael V.

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 878 KB

english, 2011

13

[IEEE 2010 DoD High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC) - Schaumburg, IL, USA (2010.06.14-2010.06.17)] 2010 DoD High Performance Computing Modernization Program Users Group Conference - Potential Energy Surface Mapping of Energetic Materials Using Coupled Cluster Theory

Taylor, DeCarlos E.

Year:

2010

Language:

english

File:

PDF, 522 KB

english, 2010

14

[Advances in Quantum Chemistry] Energetic Materials Volume 69 || Quantum-Informed Multiscale M&S for Energetic Materials

Taylor, DeCarlos E.

Year:

2014

Language:

english

File:

PDF, 1.96 MB

english, 2014

15

A Pseudoatom Approach to Molecular Truncation: Application in ab Initio MBPT Methods

Taylor, DeCarlos E., Bunte, Steven W., Runge, Keith

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 98 KB

english, 2006

16

Study of the effect of hydration on the tensile strength of a silica nanotube

Taylor, DeCarlos E., Runge, Keith, Bartlett *, Rodney J.

Journal:

Molecular Physics

Year:

2005

Language:

english

File:

PDF, 559 KB

english, 2005

17

Theoretical Methodology for Prediction of Tropospheric Oxidation of Dimethyl Phosphonate and Dimethyl Methylphosphonate

Cory, Marshall G., Taylor, DeCarlos E., Bunte, Steven W., Runge, Keith, Vasey, Joseph L., Burns, Douglas S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.17 MB

english, 2011

18

A molecular dynamics study of 1,1-diamino-2,2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field

Taylor, DeCarlos E., Rob, Fazle, Rice, Betsy M., Podeszwa, Rafal, Szalewicz, Krzysztof

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.99 MB

english, 2011

19

Shock Compression of Boron Carbide: A Quantum Mechanical Analysis

Taylor, DeCarlos E., Subhash, G.

Journal:

Journal of the American Ceramic Society

Year:

2015

Language:

english

File:

PDF, 1.20 MB

english, 2015

20

Convergence acceleration of molecular dynamics methods for shocked materials using velocity scaling

Taylor, DeCarlos E.

Journal:

Molecular Physics

Year:

2016

Language:

english

File:

PDF, 1.75 MB

english, 2016

21

Molecular Dynamics Simulation of the Hugoniot States of Boron Suboxide

Taylor, DeCarlos E.

Journal:

Materials Letters

Year:

2016

Language:

english

File:

PDF, 914 KB

english, 2016

22

Blind test of density-functional-based methods on intermolecular interaction energies

Taylor, DeCarlos E., Ángyán, János G., Galli, Giulia, Zhang, Cui, Gygi, Francois, Hirao, Kimihiko, Song, Jong Won, Rahul, Kar, Anatole von Lilienfeld, O., Podeszwa, Rafał, Bulik, Ireneusz W., Henderso

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 5.47 MB

english, 2016

23

A coarse-grain force field for RDX: Density dependent and energy conserving

Moore, Joshua D., Barnes, Brian C., Izvekov, Sergei, Lísal, Martin, Sellers, Michael S., Taylor, DeCarlos E., Brennan, John K.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.33 MB

english, 2016

24

Structural and electrical analysis of epitaxial 2D/3D vertical heterojunctions of monolayer MoS 2 on GaN

O'Regan, Terrance P., Ruzmetov, Dmitry, Neupane, Mahesh R., Burke, Robert A., Herzing, Andrew A., Zhang, Kehao, Birdwell, A. Glen, Taylor, DeCarlos E., Byrd, Edward F. C., Walck, Scott D., Davydov, Al

Journal:

Applied Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.17 MB

english, 2017

25

Mechanisms of acetylcholinesterase protection against sarin and soman by adenosine A 1 receptor agonist N 6 -cyclopentyladenosine

Beste, Ariana, Taylor, DeCarlos E., Shih, Tsung-Ming, Thomas, Thaddeus P.

Journal:

Computational Biology and Chemistry

Year:

2018

Language:

english

File:

PDF, 1.55 MB

english, 2018

26

Van der Waals interfaces in epitaxial vertical metal/2D/3D semiconductor heterojunctions of monolayer MoS2 and GaN

Ruzmetov, Dmitry A, Neupane, Mahesh R, Herzing, Andrew, O'Regan, Terrance P, Mazzoni, Alex, Chin, Matthew L, Burke, Robert A, Crowne, Frank J, Birdwell, Anthony Glen, Taylor, DeCarlos E, Kolmakov, And

Journal:

Year:

2018

Language:

english

File:

PDF, 5.94 MB

english, 2018

27

-SiC

Beste, Ariana, Taylor, DeCarlos E., Golter, D. Andrew, Lai, Chih W.

Journal:

Physical Review B

Year:

2018

Language:

english

File:

PDF, 575 KB

english, 2018