-
1
-
-
0033244990
-
A Quantum-Chemical Study of 1,2,3,4,5,6,7,8-Octaazanaphthalene and Its N-Oxides
-
Rezchikova K.I., Churakov A.M., Shlyapochnikov V.A., Tartakovsky V.A., A Quantum-Chemical Study of 1,2,3,4,5,6,7,8-Octaazanaphthalene and Its N-Oxides, Russ. Chem. Bull., 1999, 48, 870-872.
-
(1999)
Russ. Chem. Bull.
, vol.48
, pp. 870-872
-
-
Rezchikova, K.I.1
Churakov, A.M.2
Shlyapochnikov, V.A.3
Tartakovsky, V.A.4
-
2
-
-
2942513057
-
Progress in 1,2,3,4-Tetrazine Chemistry
-
Churakov A.M., Tartakovsky V.A., Progress in 1,2,3,4-Tetrazine Chemistry, Chem. Rev. 2004, 104, 2601-2616.
-
(2004)
Chem. Rev.
, vol.104
, pp. 2601-2616
-
-
Churakov, A.M.1
Tartakovsky, V.A.2
-
3
-
-
84859124092
-
High Energy Density Materials (HEDM): Overview, Theory and Synthetic Efforts at FOI
-
9th, Part I, University of Pardubice, Czech Republic
-
Östmark H., High Energy Density Materials (HEDM): Overview, Theory and Synthetic Efforts at FOI, New Trends Res. Energ. Mater., Proc. Semin., 9th, Part I, University of Pardubice, Czech Republic, 2006, 231-250.
-
(2006)
New Trends Res. Energ. Mater., Proc. Semin.
, pp. 231-250
-
-
Östmark, H.1
-
4
-
-
68549104061
-
Extensive Theoretical Studies of a New Energetic Material: Tetrazino-Tetrazine-Tetraoxide (TTTO)
-
Song X., Li J., Hou H., Wang B., Extensive Theoretical Studies of a New Energetic Material: Tetrazino-Tetrazine-Tetraoxide (TTTO), J. Comput. Chem., 2009, 30, 1816-1820.
-
(2009)
J. Comput. Chem.
, vol.30
, pp. 1816-1820
-
-
Song, X.1
Li, J.2
Hou, H.3
Wang, B.4
-
5
-
-
79551523061
-
-
Final Report, Contract N00014-08- 1-0590, Office of Naval Research, Arlington, VA
-
Christe K.O., Haiges R., Wagner R.I., Jones C.J., Synthesis of New High-Oxygen Carriers and Ditetrazinetetraoxide (DTTO), Final Report, Contract N00014-08- 1-0590, Office of Naval Research, Arlington, VA 2009.
-
(2009)
Synthesis of New High-Oxygen Carriers and Ditetrazinetetraoxide (DTTO)
-
-
Christe, K.O.1
Haiges, R.2
Wagner, R.I.3
Jones, C.J.4
-
6
-
-
79551547064
-
Highly Energetic Nitrogen Species: Reliable Energetics via the Correlation Consistent Composite Approach (ccCA)
-
Jorgensen K.R., Oyedepo G.A., Wilson A.K., Highly Energetic Nitrogen Species: Reliable Energetics via the Correlation Consistent Composite Approach (ccCA), J. Hazard. Mater., 2011, 186, 583-589.
-
(2011)
J. Hazard. Mater.
, vol.186
, pp. 583-589
-
-
Jorgensen, K.R.1
Oyedepo, G.A.2
Wilson, A.K.3
-
7
-
-
0004060458
-
-
CRC Press, Boca Raton, FL
-
Mader C.L., Numerical Modeling of Explosives and Propellants, 2nd ed., CRC Press, Boca Raton, FL, 1998.
-
(1998)
Numerical Modeling of Explosives and Propellants, 2nd ed.
-
-
Mader, C.L.1
-
8
-
-
0035370878
-
Important Aspects of Behavior of Organic Energetic Compounds: A Review
-
Sikder A.K., Maddala G., Agrawal J.P., Singh H., Important Aspects of Behavior of Organic Energetic Compounds: A Review, J. Hazard. Mater., 2001, A84, 1-26.
-
(2001)
J. Hazard. Mater.
, vol.A84
, pp. 1-26
-
-
Sikder, A.K.1
Maddala, G.2
Agrawal, J.P.3
Singh, H.4
-
9
-
-
33644509240
-
Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Chemical Calculations
-
erratum: 2009, 113, 5813
-
Byrd E.F.C., Rice B.M., Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Chemical Calculations, J. Phys. Chem. A, 2006, 110, 1005-1013; erratum: 2009, 113, 5813.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 1005-1013
-
-
Byrd, E.F.C.1
Rice, B.M.2
-
10
-
-
0035899746
-
Stabilization of the Pseudo- Benzene N6 Ring with Oxygen
-
Wilson K.J., Perera S.A., Bartlett R.J., Watts J.D., Stabilization of the Pseudo- Benzene N6 Ring with Oxygen, J. Phys. Chem. A, 2001, 105, 7693-7699.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 7693-7699
-
-
Wilson, K.J.1
Perera, S.A.2
Bartlett, R.J.3
Watts, J.D.4
-
11
-
-
35948951233
-
Accurate Predictions of Crystal Densities Using Quantum Mechanical Molecular Volumes
-
Rice B.M., Hare J.J., Byrd E.F.C., Accurate Predictions of Crystal Densities Using Quantum Mechanical Molecular Volumes, J. Phys. Chem. A, 2007, 111, 10874- 10879.
-
(2007)
J. Phys. Chem. A
, vol.111
-
-
Rice, B.M.1
Hare, J.J.2
Byrd, E.F.C.3
-
12
-
-
84880381168
-
-
VCH Publishers, New York, ch. 7 (Liebman J.F., Greenberg A., Eds.)
-
Iyer S., Slagg N., Molecular Aspects in Energetic Materials, in: Structure and Reactivity, (Liebman J.F., Greenberg A., Eds.), VCH Publishers, New York, 1988, ch. 7.
-
(1988)
Molecular Aspects in Energetic Materials, in: Structure and Reactivity
-
-
Iyer, S.1
Slagg, N.2
-
13
-
-
0344442702
-
Fast Molecular Processes in Energetic Materials
-
Elsevier, Amsterdam, Ch. 6 (Politzer P., Murray J.S., Eds.)
-
Dlott D.D., Fast Molecular Processes in Energetic Materials, in: Energetic Materials. Part 2. Detonation, Combustion, (Politzer P., Murray J.S., Eds.), Elsevier, Amsterdam, 2003, Ch. 6, 125-191.
-
(2003)
Energetic Materials. Part 2. Detonation, Combustion
, pp. 125-191
-
-
Dlott, D.D.1
-
15
-
-
33644924547
-
Sensitivity Correlations
-
Elsevier, Amsterdam, Ch. 1 (Politzer P., Murray J.S., Eds.)
-
Politzer P., Murray J.S., Sensitivity Correlations, in: Energetic Materials. Part 2. Detonation, Combustion, (Politzer P., Murray J.S., Eds.), Elsevier, Amsterdam, 2003, Ch. 1.
-
(2003)
Energetic Materials. Part 2. Detonation, Combustion
-
-
Politzer, P.1
Murray, J.S.2
-
16
-
-
34250320173
-
Sensitivities of High Energy Compounds
-
Zeman S., Sensitivities of High Energy Compounds, Struct. Bond., 2007, 125, 195-271.
-
(2007)
Struct. Bond.
, vol.125
, pp. 195-271
-
-
Zeman, S.1
-
17
-
-
71549167504
-
Role of Thermochemical Decomposition in Energetic Material Initiation Sensitivity and Explosive Performance
-
Shackelford S.A., Role of Thermochemical Decomposition in Energetic Material Initiation Sensitivity and Explosive Performance, Cent. Eur. J. Energ. Mater., 2008, 5(1), 75-101.
-
(2008)
Cent. Eur. J. Energ. Mater.
, vol.5
, Issue.1
, pp. 75-101
-
-
Shackelford, S.A.1
-
18
-
-
33947651444
-
Chemistry of Detonation. I. A Simple Method for Calculating Detonation Properties of C,H,N,O Explosives
-
Kamlet M.J., Jacobs S.J., Chemistry of Detonation. I. A Simple Method for Calculating Detonation Properties of C,H,N,O Explosives, J. Chem. Phys., 1968, 48, 23-35.
-
(1968)
J. Chem. Phys.
, vol.48
, pp. 23-35
-
-
Kamlet, M.J.1
Jacobs, S.J.2
-
19
-
-
0041154655
-
-
Lawrence Livermore Laboratory Report UCRL-6815, Livermore, CA
-
Levine H.B., Sharples R.E., Operator's Manual for RUBY, Lawrence Livermore Laboratory Report UCRL-6815, Livermore, CA, 1962.
-
(1962)
Operator's Manual for RUBY
-
-
Levine, H.B.1
Sharples, R.E.2
-
21
-
-
8644228599
-
Calculation of Detonation Properties by EXPLO5 Computer Program
-
Suceska M., Calculation of Detonation Properties by EXPLO5 Computer Program, Materials Science Forum, 2004, 465/466, 325-330.
-
(2004)
Materials Science Forum
, vol.465-466
, pp. 325-330
-
-
Suceska, M.1
-
22
-
-
84880370365
-
-
CHEETAH 5.0, User's Manual, Lawrence Livermore National Laboratory, Livermore, CA
-
Bastea S., Fried L.E., Glaesemann K.R., Howard W.M., Sovers P.C., Vitello P.A., CHEETAH 5.0, User's Manual, Lawrence Livermore National Laboratory, Livermore, CA, 2006.
-
(2006)
-
-
Bastea, S.1
Fried, L.E.2
Glaesemann, K.R.3
Howard, W.M.4
Sovers, P.C.5
Vitello, P.A.6
-
23
-
-
84859140069
-
Studies on Empirical Approaches for Estimation of Detonation Velocity of High Explosives
-
Shekhar H., Studies on Empirical Approaches for Estimation of Detonation Velocity of High Explosives, Cent. Eur. J. Energ. Mater., 2012, 9, 39-48.
-
(2012)
Cent. Eur. J. Energ. Mater.
, vol.9
, pp. 39-48
-
-
Shekhar, H.1
-
24
-
-
84859142204
-
Some Perspectives on Estimating Detonation Properties of C,H,N,O Compounds
-
Politzer P., Murray J.S., Some Perspectives on Estimating Detonation Properties of C,H,N,O Compounds, Cent. Eur. J. Energ. Mater., 2011, 8, 209-220.
-
(2011)
Cent. Eur. J. Energ. Mater.
, vol.8
, pp. 209-220
-
-
Politzer, P.1
Murray, J.S.2
-
25
-
-
84986464710
-
Nonlocal Density Functional Calculation of Gas Phase Heats of Formation
-
Habibollahzadeh, D., Grice, M.E., Concha, M.C., Murray, J.S., Politzer, P., Nonlocal Density Functional Calculation of Gas Phase Heats of Formation, J. Comput. Chem., 1995, 16, 654-658.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 654-658
-
-
Habibollahzadeh, D.1
Grice, M.E.2
Concha, M.C.3
Murray, J.S.4
Politzer, P.5
-
26
-
-
0032599862
-
Predicting Heats of Formation of Energetic Materials Using Quantum Chemical Calculations
-
Rice B.M., Pai S.V., Hare J., Predicting Heats of Formation of Energetic Materials Using Quantum Chemical Calculations, Combust. Flame, 1999, 118, 445-458.
-
(1999)
Combust. Flame
, vol.118
, pp. 445-458
-
-
Rice, B.M.1
Pai, S.V.2
Hare, J.3
-
27
-
-
0000414624
-
Calculation of Heats of Sublimation and Solid Phase Heats of Formation
-
Politzer P., Murray J.S., Grice M.E., DeSalvo M., Miller E., Calculation of Heats of Sublimation and Solid Phase Heats of Formation, Mol. Phys., 1997, 91, 923-928.
-
(1997)
Mol. Phys.
, vol.91
, pp. 923-928
-
-
Politzer, P.1
Murray, J.S.2
Grice, M.E.3
DeSalvo, M.4
Miller, E.5
-
28
-
-
0000240114
-
On the Mapping of Electrostatic Potentials from Bragg Diffraction Data
-
Stewart R.F., On the Mapping of Electrostatic Potentials from Bragg Diffraction Data, Chem. Phys. Lett., 1979, 65, 335-342.
-
(1979)
Chem. Phys. Lett.
, vol.65
, pp. 335-342
-
-
Stewart, R.F.1
-
30
-
-
33845281510
-
Properties of Atoms in Molecules: Atomic Volumes
-
Bader R.F.W., Carroll M.T., Cheeseman J.R., Chang C., Properties of Atoms in Molecules: Atomic Volumes, J. Am. Chem. Soc., 1987, 109, 7968-7979.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 7968-7979
-
-
Bader, R.F.W.1
Carroll, M.T.2
Cheeseman, J.R.3
Chang, C.4
-
31
-
-
0001533554
-
Statistical Analysis of the Molecular Surface Electrostatic Potential: An Approach to Describing Noncovalent Interactions in Condensed Phases
-
Politzer P., Murray J.S., Statistical Analysis of the Molecular Surface Electrostatic Potential: An Approach to Describing Noncovalent Interactions in Condensed Phases, J. Mol. Struct. (Theochem), 1998, 425, 107-114.
-
(1998)
J. Mol. Struct. (Theochem)
, vol.425
, pp. 107-114
-
-
Politzer, P.1
Murray, J.S.2
-
32
-
-
0001998551
-
Gas-Phase Ion and Neutral Thermochemistry
-
Lias S.G., Bartmess, J. E., Liebman, J. L., Levin, R. D., Mallard, W. G., Gas-Phase Ion and Neutral Thermochemistry, J. Phys. Chem. Ref. Data, 1988, 17, Suppl. No. 1.
-
(1988)
J. Phys. Chem. Ref. Data
, vol.17
, Issue.SUPPL NO. 1
-
-
Lias, S.G.1
Bartmess, J.E.2
Liebman, J.L.3
Levin, R.D.4
Mallard, W.G.5
-
33
-
-
33847045589
-
Crystal Density Predictions for Nitramines Based on Quantum Chemistry
-
Qiu L., Xiao H., Gong X., Ju X., Zhu W., Crystal Density Predictions for Nitramines Based on Quantum Chemistry, J. Hazard. Mater., 2007, 141, 280-288.
-
(2007)
J. Hazard. Mater.
, vol.141
, pp. 280-288
-
-
Qiu, L.1
Xiao, H.2
Gong, X.3
Ju, X.4
Zhu, W.5
-
34
-
-
35948951233
-
Accurate Predictions of Crystal Densities Using Quantum Chemical Molecular Volumes
-
Rice B.M., Hare J.J., Byrd E.F.C., Accurate Predictions of Crystal Densities Using Quantum Chemical Molecular Volumes, J. Phys. Chem. A, 2007, 111, 10874-10879.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 10874-10879
-
-
Rice, B.M.1
Hare, J.J.2
Byrd, E.F.C.3
-
35
-
-
70349448483
-
An Electrostatic Interaction Correction for Improved Crystal Density Predictions
-
Politzer P., Martinez J., Murray J.S., Concha M.C., Toro-Labbé A., An Electrostatic Interaction Correction for Improved Crystal Density Predictions, Mol. Phys., 2009, 107, 2095-2101.
-
(2009)
Mol. Phys.
, vol.107
, pp. 2095-2101
-
-
Politzer, P.1
Martinez, J.2
Murray, J.S.3
Concha, M.C.4
Toro-Labbé, A.5
-
36
-
-
34247545016
-
Computer Simulations and Analysis of Structural and Energetic Features of Some Crystalline Energetic Materials
-
Eckhardt C.J., Gavezzotti A., Computer Simulations and Analysis of Structural and Energetic Features of Some Crystalline Energetic Materials, J. Phys. Chem. B, 2007, 111, 3430-3437.
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 3430-3437
-
-
Eckhardt, C.J.1
Gavezzotti, A.2
-
37
-
-
0000455949
-
Kinetics and Mechanism of Thermal Decomposition of Nitroaromatic Explosives
-
Brill T.B., James K., Kinetics and Mechanism of Thermal Decomposition of Nitroaromatic Explosives, Chem. Rev., 1993, 93, 2667-2692.
-
(1993)
Chem. Rev.
, vol.93
, pp. 2667-2692
-
-
Brill, T.B.1
James, K.2
-
38
-
-
61349192216
-
Links Between Surface Electrostatic Potentials of Energetic Molecules, Impact Sensitivities and C-NO2/N-NO2 Bond Dissociation Energies
-
Murray J.S., Concha M.C., Politzer P., Links Between Surface Electrostatic Potentials of Energetic Molecules, Impact Sensitivities and C-NO2/N-NO2 Bond Dissociation Energies, Mol. Phys., 2009, 107, 89-97.
-
(2009)
Mol. Phys.
, vol.107
, pp. 89-97
-
-
Murray, J.S.1
Concha, M.C.2
Politzer, P.3
-
39
-
-
80255138875
-
Sensitivity and the Available Free Space per Molecule in the Unit Cell
-
Pospíšil M., Vávra P., Concha M.C., Murray J.S., Politzer P., Sensitivity and the Available Free Space per Molecule in the Unit Cell, J. Mol. Model., 2011, 17, 2569-2574.
-
(2011)
J. Mol. Model.
, vol.17
, pp. 2569-2574
-
-
Pospíšil, M.1
Vávra, P.2
Concha, M.C.3
Murray, J.S.4
Politzer, P.5
-
40
-
-
84872288512
-
Stress-Induced Activation of Decomposition of Organic Explosives: A Simple Way to Understand
-
DOI: 10.1007/s00894-012- 1575-0
-
Zhang C., Stress-Induced Activation of Decomposition of Organic Explosives: A Simple Way to Understand, J. Mol. Model., 2012, DOI: 10.1007/s00894-012- 1575-0.
-
(2012)
J. Mol. Model.
-
-
Zhang, C.1
-
41
-
-
0037035164
-
A Quantum Mechanical Investigation of the Relation Between Impact Sensitivity and the Charge Distribution in Energetic Molecules
-
Rice B.M., Hare J.J., A Quantum Mechanical Investigation of the Relation Between Impact Sensitivity and the Charge Distribution in Energetic Molecules, J. Phys. Chem. A, 2002, 106, 1770-1783.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 1770-1783
-
-
Rice, B.M.1
Hare, J.J.2
-
42
-
-
1642536348
-
New Aspects of Impact Reactivity of Polynitro Compounds, Part III. Impact Sensitivity as a Function of the Intermolecular Interactions
-
Zeman S., Krupka M., New Aspects of Impact Reactivity of Polynitro Compounds, Part III. Impact Sensitivity as a Function of the Intermolecular Interactions, Propellants Explos. Pyrotech., 2003, 28, 301-307.
-
(2003)
Propellants Explos. Pyrotech.
, vol.28
, pp. 301-307
-
-
Zeman, S.1
Krupka, M.2
-
43
-
-
84863145288
-
Effects of Additives on e-HNIW Crystal Morphology and Impact Sensitivity
-
Chen H., Li L., Jin S., Chen S., Jiao Q., Effects of Additives on e-HNIW Crystal Morphology and Impact Sensitivity, Propellants Explos. Pyrotech., 2012, 37, 77-82.
-
(2012)
Propellants Explos. Pyrotech.
, vol.37
, pp. 77-82
-
-
Chen, H.1
Li, L.2
Jin, S.3
Chen, S.4
Jiao, Q.5
-
44
-
-
80052545919
-
The Electrostatic Potential: An Overview
-
Murray J.S., Politzer P., The Electrostatic Potential: An Overview, Comp. Mol. Sci., 2011, 1, 153-163.
-
(2011)
Comp. Mol. Sci.
, vol.1
, pp. 153-163
-
-
Murray, J.S.1
Politzer, P.2
-
45
-
-
77957863625
-
Quantitative Analysis of Molecular Surfaces: Areas, Volumes, Electrostatic Potentials and Average Local Ionization Energies
-
Bulat F.A., Toro-Labbé A., Brinck T., Murray J.S., Politzer P., Quantitative Analysis of Molecular Surfaces: Areas, Volumes, Electrostatic Potentials and Average Local Ionization Energies, J. Mol. Model., 2010, 16, 1679-1691.
-
(2010)
J. Mol. Model.
, vol.16
, pp. 1679-1691
-
-
Bulat, F.A.1
Toro-Labbé, A.2
Brinck, T.3
Murray, J.S.4
Politzer, P.5
-
46
-
-
0000808656
-
Effects of Strongly Electron-Attracting Components on Molecular Surface Electrostatic Potentials: Applications to Predicting Impact Sensitivities of Energetic Molecules
-
Murray J.S., Lane P., Politzer P., Effects of Strongly Electron-Attracting Components on Molecular Surface Electrostatic Potentials: Applications to Predicting Impact Sensitivities of Energetic Molecules, Mol. Phys., 1998, 93, 187-194.
-
(1998)
Mol. Phys.
, vol.93
, pp. 187-194
-
-
Murray, J.S.1
Lane, P.2
Politzer, P.3
-
47
-
-
10044239249
-
Halogen bonding in biological molecules
-
Auffinger P., Hays F.A., Westhof, E., Shing Ho, P., Halogen bonding in biological molecules, Proc. Nat. Acad. Sci., 2004, 101, 16789-16794.
-
(2004)
Proc. Nat. Acad. Sci.
, vol.101
, pp. 16789-16794
-
-
Auffinger, P.1
Hays, F.A.2
Westhof, E.3
Shing Ho, P.4
-
48
-
-
47249165244
-
s-Hole Bonding Between Like Atoms; A Fallacy of Atomic Charges
-
Politzer P., Murray J.S., Concha M.C., s-Hole Bonding Between Like Atoms; A Fallacy of Atomic Charges, J. Mol. Model., 2008, 14, 659-665.
-
(2008)
J. Mol. Model.
, vol.14
, pp. 659-665
-
-
Politzer, P.1
Murray, J.S.2
Concha, M.C.3
-
49
-
-
80255125796
-
Computational Characterization of a Potential Energetic Compound: 1,3,5,7-Tetranitro-2,4,6,8-Tetraazacubane
-
Politzer P., Lane P., Murray J.S., Computational Characterization of a Potential Energetic Compound: 1,3,5,7-Tetranitro-2,4,6,8-Tetraazacubane, Cent. Eur. J. Energ. Mater., 2011, 8, 39-52.
-
(2011)
Cent. Eur. J. Energ. Mater.
, vol.8
, pp. 39-52
-
-
Politzer, P.1
Lane, P.2
Murray, J.S.3
|