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Items: 37

1.

Transferable Reactive Force Fields: Extensions of ReaxFF-lg to Nitromethane.

Larentzos JP, Rice BM.

J Phys Chem A. 2017 Mar 9;121(9):2001-2013. doi: 10.1021/acs.jpca.6b11761. Epub 2017 Feb 22.

PMID:
28177629
2.

A new parameter-free soft-core potential for silica and its application to simulation of silica anomalies.

Izvekov S, Rice BM.

J Chem Phys. 2015 Dec 28;143(24):244506. doi: 10.1063/1.4937394.

PMID:
26723691
3.

Theoretical Study of Shocked Formic Acid: Born-Oppenheimer MD Calculations of the Shock Hugoniot and Early-Stage Chemistry.

Rice BM, Byrd EF.

J Phys Chem B. 2016 Mar 3;120(8):1711-9. doi: 10.1021/acs.jpcb.5b08845. Epub 2015 Dec 24.

PMID:
26654191
4.

Assessing the Performances of Dispersion-Corrected Density Functional Methods for Predicting the Crystallographic Properties of High Nitrogen Energetic Salts.

Sorescu DC, Byrd EF, Rice BM, Jordan KD.

J Chem Theory Comput. 2014 Nov 11;10(11):4982-94. doi: 10.1021/ct5005615.

PMID:
26584381
5.

Parameterizing complex reactive force fields using multiple objective evolutionary strategies (MOES): Part 2: transferability of ReaxFF models to C-H-N-O energetic materials.

Rice BM, Larentzos JP, Byrd EF, Weingarten NS.

J Chem Theory Comput. 2015 Feb 10;11(2):392-405. doi: 10.1021/ct5007899.

PMID:
26580903
6.
7.

On the importance of shear dissipative forces in coarse-grained dynamics of molecular liquids.

Izvekov S, Rice BM.

Phys Chem Chem Phys. 2015 Apr 28;17(16):10795-804. doi: 10.1039/c4cp06116k.

PMID:
25812678
8.

Multi-scale coarse-graining of non-conservative interactions in molecular liquids.

Izvekov S, Rice BM.

J Chem Phys. 2014 Mar 14;140(10):104104. doi: 10.1063/1.4866142.

PMID:
24628149
9.

Metastatic calcaneal lesion associated with uterine carcinosarcoma.

Rice BM, Todd NW, Jensen R, Rush SM, Rogers W.

J Foot Ankle Surg. 2014 May-Jun;53(3):364-8. doi: 10.1053/j.jfas.2013.06.006. Epub 2013 Jul 18.

PMID:
23871174
10.

Evaluation of electrostatic descriptors for predicting crystalline density.

Rice BM, Byrd EF.

J Comput Chem. 2013 Sep 30;34(25):2146-51. doi: 10.1002/jcc.23369. Epub 2013 Jun 29.

PMID:
23813635
11.

New form of polymeric nitrogen from dynamic shock simulation.

Beaudet TD, Mattson WD, Rice BM.

J Chem Phys. 2013 Feb 7;138(5):054503. doi: 10.1063/1.4789307.

PMID:
23406129
12.

Shock Hugoniot calculations of polymers using quantum mechanics and molecular dynamics.

Chantawansri TL, Sirk TW, Byrd EF, Andzelm JW, Rice BM.

J Chem Phys. 2012 Nov 28;137(20):204901. doi: 10.1063/1.4767394.

PMID:
23206025
13.

Free-energy based pair-additive potentials for bulk Ni-Al systems: application to study Ni-Al reactive alloying.

Izvekov S, Rice BM.

J Chem Phys. 2012 Sep 7;137(9):094704. doi: 10.1063/1.4747546.

PMID:
22957583
14.

Mechanism of densification in silica glass under pressure as revealed by a bottom-up pairwise effective interaction model.

Izvekov S, Rice BM.

J Chem Phys. 2012 Apr 7;136(13):134508. doi: 10.1063/1.3696865.

PMID:
22482573
15.

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 DE, Rob F, Rice BM, Podeszwa R, Szalewicz K.

Phys Chem Chem Phys. 2011 Oct 6;13(37):16629-36. doi: 10.1039/c1cp21342c. Epub 2011 Aug 22.

PMID:
21860866
16.
17.

A molecular dynamics study of the role of relative melting temperatures in reactive Ni/Al nanolaminates.

Weingarten NS, Rice BM.

J Phys Condens Matter. 2011 Jul 13;23(27):275701. doi: 10.1088/0953-8984/23/27/275701. Epub 2011 Jun 15.

PMID:
21673392
18.

FLOWERING LOCUS T duplication coordinates reproductive and vegetative growth in perennial poplar.

Hsu CY, Adams JP, Kim H, No K, Ma C, Strauss SH, Drnevich J, Vandervelde L, Ellis JD, Rice BM, Wickett N, Gunter LE, Tuskan GA, Brunner AM, Page GP, Barakat A, Carlson JE, DePamphilis CW, Luthe DS, Yuceer C.

Proc Natl Acad Sci U S A. 2011 Jun 28;108(26):10756-61. doi: 10.1073/pnas.1104713108. Epub 2011 Jun 8.

19.

Simulations of high-pressure phases in RDX.

Munday LB, Chung PW, Rice BM, Solares SD.

J Phys Chem B. 2011 Apr 21;115(15):4378-86. doi: 10.1021/jp112042a. Epub 2011 Mar 24.

PMID:
21434619
20.

Assessment of dispersion corrected atom centered pseudopotentials: application to energetic molecular crystals.

Balu R, Byrd EF, Rice BM.

J Phys Chem B. 2011 Feb 10;115(5):803-10. doi: 10.1021/jp107760k. Epub 2011 Jan 20.

PMID:
21250728
21.

The multiscale coarse-graining method: assessing its accuracy and introducing density dependent coarse-grain potentials.

Izvekov S, Chung PW, Rice BM.

J Chem Phys. 2010 Aug 14;133(6):064109. doi: 10.1063/1.3464776.

PMID:
20707563
22.

Crystal structure prediction for cyclotrimethylene trinitramine (RDX) from first principles.

Podeszwa R, Rice BM, Szalewicz K.

Phys Chem Chem Phys. 2009 Jul 14;11(26):5512-8. doi: 10.1039/b902015b. Epub 2009 Apr 28.

PMID:
19551222
23.

An investigation of KS-DFT electron densities used in atoms-in-molecules studies of energetic molecules.

Yau AD, Byrd EF, Rice BM.

J Phys Chem A. 2009 May 28;113(21):6166-71. doi: 10.1021/jp9010845.

PMID:
19361182
24.

A comparison of methods to predict solid phase heats of formation of molecular energetic salts.

Byrd EF, Rice BM.

J Phys Chem A. 2009 Jan 8;113(1):345-52. doi: 10.1021/jp807822e.

PMID:
19086797
25.

Predicting structure of molecular crystals from first principles.

Podeszwa R, Rice BM, Szalewicz K.

Phys Rev Lett. 2008 Sep 12;101(11):115503. Epub 2008 Sep 10.

PMID:
18851295
26.

Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory.

Podeszwa R, Bukowski R, Rice BM, Szalewicz K.

Phys Chem Chem Phys. 2007 Nov 7;9(41):5561-9. Epub 2007 Aug 23.

PMID:
17957312
27.

Accurate predictions of crystal densities using quantum mechanical molecular volumes.

Rice BM, Hare JJ, Byrd EF.

J Phys Chem A. 2007 Oct 25;111(42):10874-9. Epub 2007 Oct 3.

PMID:
17914760
28.

Molecular dynamics simulations of the melting mechanisms of perfect and imperfect crystals of dimethylnitramine.

Zheng L, Rice BM, Thompson DL.

J Phys Chem B. 2007 Mar 22;111(11):2891-5. Epub 2007 Mar 3.

PMID:
17388449
29.
30.

Molecular dynamics simulations of the melting of 1,3,3-trinitroazetidine.

Agrawal PM, Rice BM, Zheng L, Velardez GF, Thompson DL.

J Phys Chem B. 2006 Mar 23;110(11):5721-6.

PMID:
16539517
31.

Improved prediction of heats of formation of energetic materials using quantum mechanical calculations.

Byrd EF, Rice BM.

J Phys Chem A. 2006 Jan 26;110(3):1005-13. Erratum in: J Phys Chem A. 2009 May 14;113(19):5813.

PMID:
16420001
32.

Reaction ensemble molecular dynamics: direct simulation of the dynamic equilibrium properties of chemically reacting mixtures.

Brennan JK, LĂ­sal M, Gubbins KE, Rice BM.

Phys Rev E Stat Nonlin Soft Matter Phys. 2004 Dec;70(6 Pt 1):061103. Epub 2004 Dec 15.

PMID:
15697337
33.
34.

Molecular simulation of shocked materials using the reactive Monte Carlo method.

Brennan JK, Rice BM.

Phys Rev E Stat Nonlin Soft Matter Phys. 2002 Aug;66(2 Pt 1):021105. Epub 2002 Aug 14.

PMID:
12241148
35.

Molecular-dynamics study of detonation. II. The reaction mechanism.

Rice BM, Mattson W, Grosh J, Trevino SF.

Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics. 1996 Jan;53(1):623-635. No abstract available.

PMID:
9964293
36.

Molecular-dynamics study of detonation. I. A comparison with hydrodynamic predictions.

Rice BM, Mattson W, Grosh J, Trevino SF.

Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics. 1996 Jan;53(1):611-622. No abstract available.

PMID:
9964292
37.

Static energetics of metallic-monolayer-on-metal structures.

Murthy CS, Rice BM.

Phys Rev B Condens Matter. 1990 Feb 15;41(6):3391-3396. No abstract available.

PMID:
9994131

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