Search Results - "Byrd, Edward F. C."

Accurate Predictions of Crystal Densities Using Quantum Mechanical Molecular Volumes by Rice, Betsy M, Hare, Jennifer J, Byrd, Edward F. C

“…A quantum mechanically based procedure for estimation of crystal densities of neutral and ionic crystals is presented. In this method, volumes within 0.001…”
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Impact of Stereo- and Regiochemistry on Energetic Materials by Barton, Lisa M, Edwards, Jacob T, Johnson, Eric C, Bukowski, Eric J, Sausa, Rosario C, Byrd, Edward F. C, Orlicki, Joshua A, Sabatini, Jesse J, Baran, Phil S

“…The synthesis, physical properties, and calculated performances of six stereo- and regioisomeric cyclobutane nitric ester materials are described. While the…”
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Assessment of Dispersion Corrected Atom Centered Pseudopotentials: Application to Energetic Molecular Crystals by Balu, Radhakrishnan, Byrd, Edward F. C, Rice, Betsy M

“…A comparative study of the structural features of molecular crystals 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX), cyclotrimethylenetrinitramine (RDX),…”
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Tailoring Energetic Sensitivity and Classification through Regioisomerism by Wozniak, Dominique R, Salfer, Benjamin, Zeller, Matthias, Byrd, Edward F. C, Piercey, Davin G

“…The azo-coupling of 1- and 2-amino-4-nitro-1,2,3-triazole yielded two new energetic compounds whose detonation properties compete with that of HMX. Though the…”
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Correction to “Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations” by Byrd, Edward F. C, Rice, Betsy M

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4,4′-Dinitrimino-5,5′-diamino-3,3′-azo-bis-1,2,4-triazole: A High-Performing Zwitterionic Energetic Material by Yount, Joseph, Zeller, Matthias, Byrd, Edward F. C, Piercey, Davin G

“…Mixed acid nitration of electrochemically generated 4,4′,5,5′-tetraamino-3,3′-azo-bis-1,2,4-triazole (TAABT) generated the novel energetic material…”
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Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations by Byrd, Edward F. C, Rice, Betsy M

“…We present simple atom and group-equivalent methods that will convert quantum mechanical energies of molecules to gas phase heats of formation of CHNO systems…”
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1,3,4,5-Tetraamino-1,2,4-triazolium Cation: An Energetic Moiety by Yocca, Sebastian R, Yount, Joseph, Zeller, Matthias, Byrd, Edward F. C, Piercey, Davin G

“…The amination of 3,4,5-triamino-1,2,4-triazole with O-tosylhydroxylamine yielded the nitrogen-rich 1,3,4,5-tetraamino-1,2,4-triazolium cation as its tosylate…”
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Evaluation of electrostatic descriptors for predicting crystalline density by Rice, Betsy M., Byrd, Edward F. C.

“…This study evaluates the importance of electrostatic corrections to earlier quantum‐mechanically based methods to predict crystal densities of neutral and…”
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Synthesis of Erythritol Tetranitrate Derivatives: Functional Group Tuning of Explosive Sensitivity by Lease, Nicholas, Kay, Lisa M, Brown, Geoffrey W, Chavez, David E, Robbins, David, Byrd, Edward F. C, Imler, Gregory H, Parrish, Damon A, Manner, Virginia W

“…Understanding the factors that affect explosive sensitivity is paramount to the safe handling and development of new explosives molecules. Erythritol…”
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Heterocyclic Nitrilimines and Their Use in the Synthesis of Complex High-Nitrogen Materials by Gettings, Matthew L, Davis Finch, Sarah E, Sethia, Ashank, Byrd, Edward F. C, Zeller, Matthias, Piercey, Davin G

“…We show the ability of a nitrilimine prepared from 3-amino-5-nitro-1,2,4-triazole to undergo various cyclization and rearrangement reactions, giving a…”
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Ab Initio Study of Compressed 1,3,5,7-Tetranitro-1,3,5,7-tetraazacyclooctane (HMX), Cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12-Hexanitrohexaazaisowurzitane (CL-20), 2,4,6-Trinitro-1,3,5-benzenetriamine (TATB), and Pentaerythritol Tetranitrate (PETN) by Byrd, Edward F. C, Rice, Betsy M

“…Using the PW91, PBE, and LDA density functional theories (DFT), we have calculated crystal structures for five energetic molecular crystals over a range of…”
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Density Functional Theory and Experimental Studies of the Molecular, Vibrational, and Crystal Structure of Bis-Oxadiazole-Bis-Methylene Dinitrate (BODN) by Sausa, Rosario C, Batyrev, Iskander G, Pesce-Rodriguez, Rose A, Byrd, Edward F. C

“…Density function theory (DFT) and experimental characterization of energetic materials play important roles in understanding molecular structure–property…”
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Simple and Efficient Synthesis of Explosive Cocrystals containing 3,5‐Dimethylpyrazol‐1‐yl‐substituted‐1,2,4,5‐tetrazines by Snyder, Christopher J, Chavez, David E, Imler, Gregory H, Byrd, Edward F. C, Leonard, Philip W, Parrish, Damon A

“…The reaction of 3,4‐dinitropyrazole, 5‐nitrotetrazole, or 4‐nitro‐1,2,3‐triazole with 1,2,4,5‐tetrazines substituted with 3,5‐dimethylpyrazolyl (dmp) groups…”
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Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES): Part 2: Transferability of ReaxFF Models to C–H–N–O Energetic Materials by Rice, Betsy M, Larentzos, James P, Byrd, Edward F. C, Weingarten, N. Scott

“…The Multiple Objective Evolutionary Strategies (MOES) algorithm was used to parametrize force fields having the form of the reactive models ReaxFF (van Duin,…”
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Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES). Part 1: ReaxFF Models for Cyclotrimethylene Trinitramine (RDX) and 1,1-Diamino-2,2-dinitroethene (FOX-7) by Larentzos, James P, Rice, Betsy M, Byrd, Edward F. C, Weingarten, N. Scott, Lill, James V

“…ReaxFF (van Duin, A.C.T.; Dasgupta, S.; Lorant, F.; Goddard, W.A. J. Phys. Chem. A, 2001, 105, 9396–9409) reactive potentials are parametrized for…”
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Theoretical Study of Shocked Formic Acid: Born–Oppenheimer MD Calculations of the Shock Hugoniot and Early-Stage Chemistry by Rice, Betsy M, Byrd, Edward F. C

“…Quantum and classical molecular dynamics simulations are used to explore whether chemical reactivity of shocked formic acid occurs at pressures greater than 15…”
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Assessing the Performances of Dispersion-Corrected Density Functional Methods for Predicting the Crystallographic Properties of High Nitrogen Energetic Salts by Sorescu, Dan C, Byrd, Edward F. C, Rice, Betsy M, Jordan, Kenneth D

“…Several density functional methods with corrections for long-range dispersion interactions are evaluated for their capabilities to describe the…”
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A Comparison of Methods To Predict Solid Phase Heats of Formation of Molecular Energetic Salts by Byrd, Edward F. C, Rice, Betsy M

“…In this study a variety of methods were used to compute the energies for lattice enthalpies and gas phase heats of formation of the ionic constituents used in…”
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Sensitive Energetics from the N‐Amination of 4‐Nitro‐1,2,3‐Triazole by Wozniak, Dominique R., Salfer, Benjamin, Zeller, Matthias, Byrd, Edward F. C., Piercey, Davin G.

“…Energetic N‐amino‐C‐nitro compounds 1‐amino‐4‐nitro‐1,2,3‐triazole and 2‐amino‐4‐nitro‐1,2,3‐triazole are characterized for the first time as energetic…”
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