-
1
-
-
4444270338
-
An Ab Initio Study of Solid Nitromethane, HMX, RDX, and CL20: Successes and Failures of DFT
-
Byrd, E. F. C.; Scuseria, G. E.; Chabalowski, C. F. An Ab Initio Study of Solid Nitromethane, HMX, RDX, and CL20: Successes and Failures of DFT J. Phys. Chem. B 2004, 108, 13100-13106
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 13100-13106
-
-
Byrd, E.F.C.1
Scuseria, G.E.2
Chabalowski, C.F.3
-
2
-
-
0042113153
-
Self-Consistent Equations Including Exchange and Correlation Effects
-
Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138
-
(1965)
Phys. Rev.
, vol.140
, pp. 1133-A1138
-
-
Kohn, W.1
Sham, L.J.2
-
3
-
-
10644250257
-
Inhomogeneous Electron Gas
-
Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. B 1964, 136, B864-B871
-
(1964)
Phys. Rev. B
, vol.136
, pp. 864-B871
-
-
Hohenberg, P.1
Kohn, W.2
-
4
-
-
34249062443
-
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)
-
Byrd, E. F. C.; Rice, B. M. 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) J. Phys. Chem. C 2007, 111, 2787-2796
-
(2007)
J. Phys. Chem. C
, vol.111
, pp. 2787-2796
-
-
Byrd, E.F.C.1
Rice, B.M.2
-
5
-
-
84875674943
-
Density Functional Theory with London Dispersion Corrections
-
Grimme, S. Density Functional Theory with London Dispersion Corrections WIREs Comput. Mol. Sci. 2011, 1, 211-228
-
(2011)
WIREs Comput. Mol. Sci.
, vol.1
, pp. 211-228
-
-
Grimme, S.1
-
6
-
-
84866983386
-
Perspective: Advances and Challenges in Treating van der Waals Dispersion Forces in Density Functional Theory
-
Klimeš, J.; Michaelides, A. Perspective: Advances and Challenges in Treating van Der Waals Dispersion Forces in Density Functional Theory J. Chem. Phys. 2012, 137, 120901
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 120901
-
-
Klimeš, J.1
Michaelides, A.2
-
7
-
-
84864829027
-
A Benchmark for Non-Covalent Interactions in Solids
-
Otero-de-la-Roza, A.; Johnson, E. R. A Benchmark for Non-Covalent Interactions in Solids J. Chem. Phys. 2012, 137, 054103
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 054103
-
-
Otero-De-La-Roza, A.1
Johnson, E.R.2
-
8
-
-
77954070310
-
Van der Waals Interactions between Organic Adsorbates and at Organic/Inorganic Interfaces
-
Tkatchenko, A.; Romaner, L.; Hofmann, O. T.; Zojer, E.; Ambrosch-Draxl, C.; Scheffler, M. van Der Waals Interactions between Organic Adsorbates and at Organic/Inorganic Interfaces MRS Bull. 2010, 35, 435-442
-
(2010)
MRS Bull.
, vol.35
, pp. 435-442
-
-
Tkatchenko, A.1
Romaner, L.2
Hofmann, O.T.3
Zojer, E.4
Ambrosch-Draxl, C.5
Scheffler, M.6
-
9
-
-
19644400832
-
Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
-
von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D. Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory Phys. Rev. Lett. 2004, 93, 153004
-
(2004)
Phys. Rev. Lett.
, vol.93
, pp. 153004
-
-
Von Lilienfeld, O.A.1
Tavernelli, I.2
Rothlisberger, U.3
Sebastiani, D.4
-
10
-
-
79952835987
-
Assessment of Dispersion Corrected Atom Centered Pseudopotentials: Application to Energetic Molecular Crystals
-
Balu, R.; Byrd, E. F. C.; Rice, B. M. Assessment of Dispersion Corrected Atom Centered Pseudopotentials: Application to Energetic Molecular Crystals J. Phys. Chem. B 2011, 115, 803-810
-
(2011)
J. Phys. Chem. B
, vol.115
, pp. 803-810
-
-
Balu, R.1
Byrd, E.F.C.2
Rice, B.M.3
-
11
-
-
34249288385
-
Density Functionals for Noncovalent Interaction Energies of Biological Importance
-
Zhao, Y.; Truhlar, D. G. Density Functionals for Noncovalent Interaction Energies of Biological Importance J. Chem. Theory. Comput. 2007, 3, 289-300
-
(2007)
J. Chem. Theory. Comput.
, vol.3
, pp. 289-300
-
-
Zhao, Y.1
Truhlar, D.G.2
-
12
-
-
43049141516
-
The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals
-
Zhao, Y.; Truhlar, D. G. The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals Theor. Chem. Acc. 2008, 120, 215-241
-
(2008)
Theor. Chem. Acc.
, vol.120
, pp. 215-241
-
-
Zhao, Y.1
Truhlar, D.G.2
-
13
-
-
84889654186
-
Correcting Density Functionals for Dispersion Interactions Using Pseudopotentials
-
Karalti, O.; Su, X. G.; Al-Saidi, W. A.; Jordan, K. D. Correcting Density Functionals for Dispersion Interactions Using Pseudopotentials Chem. Phys. Lett. 2014, 591, 133-136
-
(2014)
Chem. Phys. Lett.
, vol.591
, pp. 133-136
-
-
Karalti, O.1
Su, X.G.2
Al-Saidi, W.A.3
Jordan, K.D.4
-
14
-
-
33750559983
-
Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction
-
Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
15
-
-
84874817224
-
Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
-
Risthaus, T.; Grimme, S. Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes J. Chem. Theory. Comput. 2013, 9, 1580-1591
-
(2013)
J. Chem. Theory. Comput.
, vol.9
, pp. 1580-1591
-
-
Risthaus, T.1
Grimme, S.2
-
16
-
-
78049495810
-
Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
-
Bucko, T.; Hafner, J.; Lebegue, S.; Angyan, J. G. Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van Der Waals Corrections J. Phys. Chem. A 2010, 114, 11814-11824
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 11814-11824
-
-
Bucko, T.1
Hafner, J.2
Lebegue, S.3
Angyan, J.G.4
-
17
-
-
84865413896
-
Implementation of Empirical Dispersion Corrections to Density Functional Theory for Periodic Systems
-
Reckien, W.; Janetzko, F.; Peintinger, M. F.; Bredow, T. Implementation of Empirical Dispersion Corrections to Density Functional Theory for Periodic Systems J. Comput. Chem. 2012, 33, 2023-2031
-
(2012)
J. Comput. Chem.
, vol.33
, pp. 2023-2031
-
-
Reckien, W.1
Janetzko, F.2
Peintinger, M.F.3
Bredow, T.4
-
18
-
-
77951080407
-
Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D)
-
Sorescu, D. C.; Rice, B. M. Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D) J. Phys. Chem. C 2010, 114, 6734-6748
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 6734-6748
-
-
Sorescu, D.C.1
Rice, B.M.2
-
19
-
-
77951680464
-
A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
-
Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104-154119
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104-154119
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
20
-
-
61349180195
-
Accurate Molecular Van der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
-
Tkatchenko, A.; Scheffler, M. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102, 073005
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 073005
-
-
Tkatchenko, A.1
Scheffler, M.2
-
21
-
-
28344439628
-
A Density-Functional Model of the Dispersion Interaction
-
Becke, A. D.; Johnson, E. R. A Density-Functional Model of the Dispersion Interaction J. Chem. Phys. 2005, 123, 154101
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 154101
-
-
Becke, A.D.1
Johnson, E.R.2
-
22
-
-
20844452831
-
Exchange-Hole Dipole Moment and the Dispersion Interaction
-
Becke, A. D.; Johnson, E. R. Exchange-Hole Dipole Moment and the Dispersion Interaction J. Chem. Phys. 2005, 122, 154104
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 154104
-
-
Becke, A.D.1
Johnson, E.R.2
-
23
-
-
39349094045
-
Exchange-Hole Dipole Moment and the Dispersion Interaction Revisited
-
Becke, A. D.; Johnson, E. R. Exchange-Hole Dipole Moment and the Dispersion Interaction Revisited J. Chem. Phys. 2007, 127, 154108
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 154108
-
-
Becke, A.D.1
Johnson, E.R.2
-
24
-
-
55849117399
-
Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections
-
Chai, J.-D.; Head-Gordon, M. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections Phys. Chem. Chem. Phys. 2008, 10, 6615-6620
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 6615-6620
-
-
Chai, J.-D.1
Head-Gordon, M.2
-
25
-
-
84906230648
-
Dispersion Corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction
-
Brandenburg, J.; Grimme, S. Dispersion Corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction Top. Curr. Chem. 2013, 345, 1-23
-
(2013)
Top. Curr. Chem.
, vol.345
, pp. 1-23
-
-
Brandenburg, J.1
Grimme, S.2
-
26
-
-
0001553329
-
Bonded-Atom Fragments for Describing Molecular Charge-Densities
-
Hirshfeld, F. L. Bonded-Atom Fragments for Describing Molecular Charge-Densities Theor. Chim. Acta 1977, 44, 129-138
-
(1977)
Theor. Chim. Acta
, vol.44
, pp. 129-138
-
-
Hirshfeld, F.L.1
-
27
-
-
84861873145
-
Accurate and Efficient Method for Many-Body van der Waals Interactions
-
Tkatchenko, A.; DiStasio, R. A., Jr.; Car, R.; Scheffler, M. Accurate and Efficient Method for Many-Body van Der Waals Interactions Phys. Rev. Lett. 2012, 108, 236402
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 236402
-
-
Tkatchenko, A.1
Distasio, R.A.2
Car, R.3
Scheffler, M.4
-
28
-
-
84862864624
-
Van der Waals Interactions in Solids Using the Exchange-Hole Dipole Moment Model
-
Otero-de-la-Roza, A.; Johnson, E. R. van Der Waals Interactions in Solids Using the Exchange-Hole Dipole Moment Model J. Chem. Phys. 2012, 136, 174109
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 174109
-
-
Otero-De-La-Roza, A.1
Johnson, E.R.2
-
29
-
-
23444462078
-
A Post-Hartree-Fock Model of Intermolecular Interactions
-
Johnson, E. R.; Becke, A. D. A Post-Hartree-Fock Model of Intermolecular Interactions J. Chem. Phys. 2005, 123, 024101
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 024101
-
-
Johnson, E.R.1
Becke, A.D.2
-
30
-
-
0001390033
-
On the Large-Gradient Behavior of the Density Functional Exchange Energy
-
Becke, A. D. On the Large-Gradient Behavior of the Density Functional Exchange Energy J. Chem. Phys. 1986, 85, 7184-7187
-
(1986)
J. Chem. Phys.
, vol.85
, pp. 7184-7187
-
-
Becke, A.D.1
-
31
-
-
18144378706
-
Accurate and Simple Density Functional for the Electronic Exchange Energy: Generalized Gradient Approximation
-
Perdew, J. P.; Yue, W. Accurate and Simple Density Functional for the Electronic Exchange Energy: Generalized Gradient Approximation Phys. Rev. B 1986, 33, 8800-8802
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8800-8802
-
-
Perdew, J.P.1
Yue, W.2
-
32
-
-
79952943559
-
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
-
Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory J. Comput. Chem. 2011, 32, 1456-1465
-
(2011)
J. Comput. Chem.
, vol.32
, pp. 1456-1465
-
-
Grimme, S.1
Ehrlich, S.2
Goerigk, L.3
-
33
-
-
3242718844
-
Van der Waals Density Functional for General Geometries
-
Dion, M.; Rydberg, H.; Schroder, E.; Langreth, D. C.; Lundqvist, B. I. van Der Waals Density Functional for General Geometries Phys. Rev. Lett. 2004, 92, 246401
-
(2004)
Phys. Rev. Lett.
, vol.92
, pp. 246401
-
-
Dion, M.1
Rydberg, H.2
Schroder, E.3
Langreth, D.C.4
Lundqvist, B.I.5
-
34
-
-
72249123003
-
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
-
Murray, E. D.; Lee, K.; Langreth, D. C. Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules J. Chem. Theory. Comput. 2009, 5, 2754-2762
-
(2009)
J. Chem. Theory. Comput.
, vol.5
, pp. 2754-2762
-
-
Murray, E.D.1
Lee, K.2
Langreth, D.C.3
-
35
-
-
77957555812
-
Higher-Accuracy van der Waals Density Functional
-
Lee, K.; Murray, E. D.; Kong, L.; Lundqvist, B. I.; Langreth, D. C. Higher-Accuracy van Der Waals Density Functional Phys. Rev. B 2010, 82, 081101
-
(2010)
Phys. Rev. B
, vol.82
, pp. 081101
-
-
Lee, K.1
Murray, E.D.2
Kong, L.3
Lundqvist, B.I.4
Langreth, D.C.5
-
36
-
-
68749098493
-
Nonlocal van der Waals Density Functional Made Simple
-
Vydrov, O. A.; Van Voorhis, T. Nonlocal van Der Waals Density Functional Made Simple Phys. Rev. Lett. 2009, 103, 063004
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 063004
-
-
Vydrov, O.A.1
Van Voorhis, T.2
-
37
-
-
77953950028
-
Dispersion Interactions from a Local Polarizability Model
-
Vydrov, O. A.; Van Voorhis, T. Dispersion Interactions from a Local Polarizability Model Phys. Rev. A 2010, 81, 062708
-
(2010)
Phys. Rev. A
, vol.81
, pp. 062708
-
-
Vydrov, O.A.1
Van Voorhis, T.2
-
38
-
-
72249104051
-
Chemical Accuracy for the van der Waals Density Functional
-
Klimeš, J.; Bowler, D. R.; Michaelides, A. Chemical Accuracy for the van Der Waals Density Functional J. Phys.: Condens. Matter 2010, 22, 022201
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 022201
-
-
Klimeš, J.1
Bowler, D.R.2
Michaelides, A.3
-
39
-
-
79960645403
-
Van der Waals Density Functionals Applied to Solids
-
Klimeš, J.; Bowler, D. R.; Michaelides, A. Van Der Waals Density Functionals Applied to Solids Phys. Rev. B 2011, 83, 195131
-
(2011)
Phys. Rev. B
, vol.83
, pp. 195131
-
-
Klimeš, J.1
Bowler, D.R.2
Michaelides, A.3
-
40
-
-
78650908745
-
Nonlocal van der Waals Density Functional: The Simpler the Better
-
Vydrov, O. A.; Van Voorhis, T. Nonlocal van Der Waals Density Functional: The Simpler the Better J. Chem. Phys. 2010, 133, 244103
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 244103
-
-
Vydrov, O.A.1
Van Voorhis, T.2
-
41
-
-
84879336592
-
Nonlocal van der Waals Functionals: The Case of Rare-Gas Dimers and Solids
-
Tran, F.; Hutter, J. Nonlocal van Der Waals Functionals: The Case of Rare-Gas Dimers and Solids J. Chem. Phys. 2013, 138, 204103
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 204103
-
-
Tran, F.1
Hutter, J.2
-
42
-
-
84867256438
-
Are We van der Waals Ready?
-
Björkman, T.; Gulans, A.; Krasheninnikov, A. V.; Nieminen, R. M. Are We van Der Waals Ready? J. Phys.: Condens. Matter 2012, 24, 424218
-
(2012)
J. Phys.: Condens. Matter
, vol.24
, pp. 424218
-
-
Björkman, T.1
Gulans, A.2
Krasheninnikov, A.V.3
Nieminen, R.M.4
-
43
-
-
84867469652
-
Van der Waals Density Functional for Solids
-
Björkman, T. van Der Waals Density Functional for Solids Phys. Rev. B 2012, 86, 165109
-
(2012)
Phys. Rev. B
, vol.86
, pp. 165109
-
-
Björkman, T.1
-
44
-
-
33644936253
-
Functional Designed to Include Surface Effects in Self-Consistent Density Functional Theory
-
Armiento, R.; Mattsson, A. E. Functional Designed to Include Surface Effects in Self-Consistent Density Functional Theory Phys. Rev. B 2005, 72, 085108
-
(2005)
Phys. Rev. B
, vol.72
, pp. 085108
-
-
Armiento, R.1
Mattsson, A.E.2
-
46
-
-
84871571424
-
1,3-Bis(Nitroimido)-1,2,3-Triazolate Anion, the N-Nitroimide Moiety, and the Strategy of Alternating Positive and Negative Charges in the Design of Energetic Materials
-
Klapoetke, T. M.; Petermayer, C.; Piercey, D. G.; Stierstorfer, J. 1,3-Bis(Nitroimido)-1,2,3-Triazolate Anion, the N-Nitroimide Moiety, and the Strategy of Alternating Positive and Negative Charges in the Design of Energetic Materials J. Am. Chem. Soc. 2012, 134, 20827-20836
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 20827-20836
-
-
Klapoetke, T.M.1
Petermayer, C.2
Piercey, D.G.3
Stierstorfer, J.4
-
47
-
-
80755176887
-
Azole-Based Energetic Salts
-
Gao, H.; Shreeve, J. n. M. Azole-Based Energetic Salts Chem. Rev. 2011, 111, 7377-7436
-
(2011)
Chem. Rev.
, vol.111
, pp. 7377-7436
-
-
Gao, H.1
Shreeve N. J, M.2
-
48
-
-
84882257743
-
Growing Catenated Nitrogen Atom Chains
-
Zhang, Q.; Shreeve, J. n. M. Growing Catenated Nitrogen Atom Chains Angew. Chem., Int. Ed. 2013, 52, 8792-8794
-
(2013)
Angew. Chem., Int. Ed.
, vol.52
, pp. 8792-8794
-
-
Zhang, Q.1
Shreeve N. J, M.2
-
49
-
-
0000410954
-
Synthesis and X-ray Structure of 1,1-Dimethylhydrazinium Azide
-
Klapötke, T. M.; Nöth, H.; Schwenk-Kircher, H.; Walther, W.-H.; Holl, G. Synthesis and X-ray Structure of 1,1-Dimethylhydrazinium Azide Polyhedron 1999, 18, 717-719
-
(1999)
Polyhedron
, vol.18
, pp. 717-719
-
-
Klapötke, T.M.1
Nöth, H.2
Schwenk-Kircher, H.3
Walther, W.-H.4
Holl, G.5
-
50
-
-
0032839178
-
Synthesis and X-ray Structure Determination of tert -Butylhydrazinium Azide and N,N,N-Trimethylhydrazinium Azide
-
Habereder, T.; Hammerl, A.; Holl, G.; Klapötke, T. M.; Knizek, J.; Nöth, H. Synthesis and X-ray Structure Determination of tert -Butylhydrazinium Azide and N,N,N-Trimethylhydrazinium Azide Eur. J. Inorg. Chem. 1999, 1999, 849-852
-
(1999)
Eur. J. Inorg. Chem.
, vol.1999
, pp. 849-852
-
-
Habereder, T.1
Hammerl, A.2
Holl, G.3
Klapötke, T.M.4
Knizek, J.5
Nöth, H.6
-
51
-
-
0035116255
-
Methylated Derivatives of Hydrazinium Azide
-
Hammerl, A.; Holl, G.; Hübler, K.; Kaiser, M.; Klapötke, T. M.; Mayer, P. Methylated Derivatives of Hydrazinium Azide Eur. J. Inorg. Chem. 2001, 2001, 755-760
-
(2001)
Eur. J. Inorg. Chem.
, vol.2001
, pp. 755-760
-
-
Hammerl, A.1
Holl, G.2
Hübler, K.3
Kaiser, M.4
Klapötke, T.M.5
Mayer, P.6
-
52
-
-
0035635550
-
New Hydrazinium Azide Compounds
-
Hammerl, A.; Holl, G.; Kaiser, M.; Klapötke, T. M.; Mayer, P.; Nöth, H.; Warchhold, M. New Hydrazinium Azide Compounds Z. Anorg. Allg. Chem. 2001, 627, 1477-1482
-
(2001)
Z. Anorg. Allg. Chem.
, vol.627
, pp. 1477-1482
-
-
Hammerl, A.1
Holl, G.2
Kaiser, M.3
Klapötke, T.M.4
Mayer, P.5
Nöth, H.6
Warchhold, M.7
-
53
-
-
64349110550
-
Synthesis and Characterization of 4,5-Dicyano-2h-1,2,3-Triazole and Its Sodium, Ammonium, and Guanidinium Salts
-
Crawford, M.-J.; Karaghiosoff, K.; Klapöetke, T. M.; Martin, F. A. Synthesis and Characterization of 4,5-Dicyano-2h-1,2,3-Triazole and Its Sodium, Ammonium, and Guanidinium Salts Inorg. Chem. 2009, 48, 1731-1743
-
(2009)
Inorg. Chem.
, vol.48
, pp. 1731-1743
-
-
Crawford, M.-J.1
Karaghiosoff, K.2
Klapöetke, T.M.3
Martin, F.A.4
-
54
-
-
0039838419
-
New Hydrazinium Salts of 5,5′-Azotetrazolate
-
Hammerl, A.; Holl, G.; Kaiser, M.; Klapötke, T. M.; Mayer, P.; Nöth, H.; Piotrowski, H.; Suter, M. New Hydrazinium Salts of 5,5′-Azotetrazolate Z. Naturforsch., B: Chem. Sci. 2001, 56, 857-870
-
(2001)
Z. Naturforsch., B: Chem. Sci.
, vol.56
, pp. 857-870
-
-
Hammerl, A.1
Holl, G.2
Kaiser, M.3
Klapötke, T.M.4
Mayer, P.5
Nöth, H.6
Piotrowski, H.7
Suter, M.8
-
55
-
-
0039246626
-
Methylated Ammonium and Hydrazinium Salts of 5,5 ′-Azotetrazolate
-
Hammerl, A.; Holl, G.; Kaiser, M.; Klapötke, T. M.; Mayer, P.; Piotrowski, H.; Vogt, M. Methylated Ammonium and Hydrazinium Salts of 5,5 ′-Azotetrazolate Z. Naturforsch., B: Chem. Sci. 2001, 56, 847-856
-
(2001)
Z. Naturforsch., B: Chem. Sci.
, vol.56
, pp. 847-856
-
-
Hammerl, A.1
Holl, G.2
Kaiser, M.3
Klapötke, T.M.4
Mayer, P.5
Piotrowski, H.6
Vogt, M.7
-
56
-
-
42449140318
-
Nitrogen-Rich Tetrazolium Azotetrazolate Salts: A New Family of Insensitive Energetic Materials
-
Klapöetke, T. M.; Sabaté, C. M. Nitrogen-Rich Tetrazolium Azotetrazolate Salts: A New Family of Insensitive Energetic Materials Chem. Mater. 2008, 20, 1750-1763
-
(2008)
Chem. Mater.
, vol.20
, pp. 1750-1763
-
-
Klapöetke, T.M.1
Sabaté, C.M.2
-
57
-
-
22944470164
-
Azidoformamidinium and Guanidinium 5,5′-Azotetrazolate Salts
-
Hammerl, A.; Hiskey, M. A.; Holl, G.; Klapötke, T. M.; Polborn, K.; Stierstorfer, R.; Weigand, J. J. Azidoformamidinium and Guanidinium 5,5′-Azotetrazolate Salts Chem. Mater. 2005, 17, 3784-3793
-
(2005)
Chem. Mater.
, vol.17
, pp. 3784-3793
-
-
Hammerl, A.1
Hiskey, M.A.2
Holl, G.3
Klapötke, T.M.4
Polborn, K.5
Stierstorfer, R.6
Weigand, J.J.7
-
58
-
-
84909613172
-
-
Diploma Thesis, Ludwig-Maximilian University of Munich, Munich
-
Stierstorfer, J. Chemistry of Bistetrazolylamines. Diploma Thesis, Ludwig-Maximilian University of Munich, Munich, 2005.
-
(2005)
Chemistry of Bistetrazolylamines
-
-
Stierstorfer, J.1
-
59
-
-
19044367391
-
Plume Deposits from Bipropellant Rocket Engines: Methylhydrazinium Nitrate and N,N-Dimethylhydrazinium Nitrate
-
Bonn, O. d.; Hammerl, A.; Klapötke, T. M.; Mayer, P.; Piotrowski, H.; Zewen, H. Plume Deposits from Bipropellant Rocket Engines: Methylhydrazinium Nitrate and N,N-Dimethylhydrazinium Nitrate Z. Anorg. Allg. Chem. 2001, 627, 2011-2015
-
(2001)
Z. Anorg. Allg. Chem.
, vol.627
, pp. 2011-2015
-
-
Bonn, O.D.1
Hammerl, A.2
Klapötke, T.M.3
Mayer, P.4
Piotrowski, H.5
Zewen, H.6
-
60
-
-
25444504505
-
Improved Synthesis and X-ray Structure of 5-Aminotetrazolium Nitrate
-
von Denffer, M.; Klapötke, T. M.; Kramer, G.; Spiess, G.; Welch, J. M.; Heeb, G. Improved Synthesis and X-ray Structure of 5-Aminotetrazolium Nitrate Propellants Explosives Pyrotechnics 2005, 30, 191-195
-
(2005)
Propellants Explosives Pyrotechnics
, vol.30
, pp. 191-195
-
-
Von Denffer, M.1
Klapötke, T.M.2
Kramer, G.3
Spiess, G.4
Welch, J.M.5
Heeb, G.6
-
61
-
-
39749147101
-
Salts of Methylated 5-Aminotetrazoles with Energetic Anions
-
Karaghiosoff, K.; Klapöetke, T. M.; Mayer, P.; Sabaté, C. M.; Penger, A.; Welch, J. M. Salts of Methylated 5-Aminotetrazoles with Energetic Anions Inorg. Chem. 2008, 47, 1007-1019
-
(2008)
Inorg. Chem.
, vol.47
, pp. 1007-1019
-
-
Karaghiosoff, K.1
Klapöetke, T.M.2
Mayer, P.3
Sabaté, C.M.4
Penger, A.5
Welch, J.M.6
-
62
-
-
55349114883
-
1,2,4-Triazolium and Tetrazolium Picrate Salts: "on the Way" from Nitroaromatic to Azole-Based Energetic Materials
-
Klapöetke, T. M.; Miró Sabaté, C. 1,2,4-Triazolium and Tetrazolium Picrate Salts: "On the Way" from Nitroaromatic to Azole-Based Energetic Materials Eur. J. Inorg. Chem. 2008, 5350-5366
-
(2008)
Eur. J. Inorg. Chem.
, pp. 5350-5366
-
-
Klapöetke, T.M.1
Miró Sabaté, C.2
-
63
-
-
20744449785
-
Derivatives of 1,5-Diamino-1h-Tetrazole: A New Family of Energetic Heterocyclic-Based Salts
-
Gálvez-Ruiz, J. C.; Holl, G.; Karaghiosoff, K.; Klapötke, T. M.; Löhnwitz, K.; Mayer, P.; Nöth, H.; Polborn, K.; Rohbogner, C. J.; Suter, M.; Weigand, J. J. Derivatives of 1,5-Diamino-1h-Tetrazole: A New Family of Energetic Heterocyclic-Based Salts Inorg. Chem. 2005, 44, 5192-5192
-
(2005)
Inorg. Chem.
, vol.44
, pp. 5192-5192
-
-
Gálvez-Ruiz, J.C.1
Holl, G.2
Karaghiosoff, K.3
Klapötke, T.M.4
Löhnwitz, K.5
Mayer, P.6
Nöth, H.7
Polborn, K.8
Rohbogner, C.J.9
Suter, M.10
Weigand, J.J.11
-
64
-
-
34249656684
-
Potassium-, Ammonium-, Hydrazinium-, Guanidinium-, Aminoguanidinium-, Diaminoguanidinium-, Triaminoguanidinium-, and Melaminiumnitroformate- Synthesis, Characterization, and Energetic Properties
-
Göbel, M.; Klapötke, T. M. Potassium-, Ammonium-, Hydrazinium-, Guanidinium-, Aminoguanidinium-, Diaminoguanidinium-, Triaminoguanidinium-, and Melaminiumnitroformate- Synthesis, Characterization, and Energetic Properties Z. Anorg. Allg. Chem. 2007, 633, 1006-1017
-
(2007)
Z. Anorg. Allg. Chem.
, vol.633
, pp. 1006-1017
-
-
Göbel, M.1
Klapötke, T.M.2
-
65
-
-
35349029848
-
Energetic Nitrogen Rich Salts of N,N-bis 1(2)H-tetrazol-5-yl Amine
-
Guo, Y.; Gao, H.; Twamley, B.; Shreeve, J. M. Energetic Nitrogen Rich Salts of N,N-bis 1(2)H-tetrazol-5-yl Amine Adv. Mater. 2007, 19, 2884-2888
-
(2007)
Adv. Mater.
, vol.19
, pp. 2884-2888
-
-
Guo, Y.1
Gao, H.2
Twamley, B.3
Shreeve, J.M.4
-
66
-
-
15344345714
-
Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach
-
VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach Comput. Phys. Commun. 2005, 167, 103-128
-
(2005)
Comput. Phys. Commun.
, vol.167
, pp. 103-128
-
-
Vandevondele, J.1
Krack, M.2
Mohamed, F.3
Parrinello, M.4
Chassaing, T.5
Hutter, J.6
-
67
-
-
84909587176
-
-
Version 2.5. CP2K is Freely Available from
-
CP2K. Version 2.5. CP2K is Freely Available from www.cp2k.org.
-
CP2K
-
-
-
68
-
-
0030190741
-
Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set
-
Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
-
(1996)
Comput. Mater. Sci.
, vol.6
, pp. 15-50
-
-
Kresse, G.1
Furthmüller, J.2
-
69
-
-
2442537377
-
Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set
-
Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11169-11186
-
-
Kresse, G.1
Furthmüller, J.2
-
70
-
-
70349568754
-
Quantum Espresso: A Modular and Open-Source Software Project for Quantum Simulations of Materials
-
Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; Dal Corso, A.; de Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R.; Gerstmann, U.; Gougoussis, C.; Kokalj, A.; Lazzeri, M.; Martin-Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, A. P.; Smogunov, A.; Umari, P.; Wentzcovitch, R. M. Quantum Espresso: A Modular and Open-Source Software Project for Quantum Simulations of Materials J. Phys.: Condens. Matter 2009, 21, 395502
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
Baroni, S.2
Bonini, N.3
Calandra, M.4
Car, R.5
Cavazzoni, C.6
Ceresoli, D.7
Chiarotti, G.L.8
Cococcioni, M.9
Dabo, I.10
Dal Corso, A.11
De Gironcoli, S.12
Fabris, S.13
Fratesi, G.14
Gebauer, R.15
Gerstmann, U.16
Gougoussis, C.17
Kokalj, A.18
Lazzeri, M.19
Martin-Samos, L.20
Marzari, N.21
Mauri, F.22
Mazzarello, R.23
Paolini, S.24
Pasquarello, A.25
Paulatto, L.26
Sbraccia, C.27
Scandolo, S.28
Sclauzero, G.29
Seitsonen, A.P.30
Smogunov, A.31
Umari, P.32
Wentzcovitch, R.M.33
more..
-
71
-
-
0000620023
-
A Hybrid Gaussian and Plane Wave Density Functional Scheme
-
Lippert, G.; Hutter, J.; Parrinello, M. A Hybrid Gaussian and Plane Wave Density Functional Scheme Mol. Phys. 1997, 92, 477-487
-
(1997)
Mol. Phys.
, vol.92
, pp. 477-487
-
-
Lippert, G.1
Hutter, J.2
Parrinello, M.3
-
72
-
-
4243943295
-
Generalized Gradient Approximation Made Simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
73
-
-
4243553426
-
Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior
-
Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior Phys. Rev. A 1988, 38, 3098-3100
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
74
-
-
0345491105
-
Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
-
Lee, C. T.; Yang, W. T.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.T.1
Yang, W.T.2
Parr, R.G.3
-
76
-
-
84874528678
-
Tkatchenko-Scheffler van der Waals Correction Method with and without Self-Consistent Screening Applied to Solids
-
Bučko, T.; Lebègue, S.; Hafner, J.; ángyán, J. G. Tkatchenko-Scheffler van Der Waals Correction Method with and without Self-Consistent Screening Applied to Solids Phys. Rev. B 2013, 87, 064110
-
(2013)
Phys. Rev. B
, vol.87
, pp. 064110
-
-
Bučko, T.1
Lebègue, S.2
Hafner, J.3
Ángyán, J.G.4
-
77
-
-
84863086513
-
Libxc: A Library of Exchange and Correlation Functionals for Density Functional Theory
-
Marques, M. A. L.; Oliveira, M. J. T.; Burnus, T. Libxc: A Library of Exchange and Correlation Functionals for Density Functional Theory Comput. Phys. Commun. 2012, 183, 2272-2281
-
(2012)
Comput. Phys. Commun.
, vol.183
, pp. 2272-2281
-
-
Marques, M.A.L.1
Oliveira, M.J.T.2
Burnus, T.3
-
78
-
-
84873151557
-
Nonlocal van der Waals Density Functional Made Simple and Efficient
-
Sabatini, R.; Gorni, T.; de Gironcoli, S. Nonlocal van Der Waals Density Functional Made Simple and Efficient Phys. Rev. B 2013, 87, 041108
-
(2013)
Phys. Rev. B
, vol.87
, pp. 041108
-
-
Sabatini, R.1
Gorni, T.2
De Gironcoli, S.3
-
79
-
-
69449093005
-
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
-
Román-Pérez, G.; Soler, J. M. Efficient Implementation of a van Der Waals Density Functional: Application to Double-Wall Carbon Nanotubes Phys. Rev. Lett. 2009, 103, 096102
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 096102
-
-
Román-Pérez, G.1
Soler, J.M.2
-
80
-
-
34648843516
-
Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases
-
VandeVondele, J.; Hutter, J. Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases J. Chem. Phys. 2007, 127, 11405
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 11405
-
-
Vandevondele, J.1
Hutter, J.2
-
81
-
-
0000160164
-
Separable Dual-Space Gaussian Pseudopotentials
-
Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-Space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
-
(1996)
Phys. Rev. B
, vol.54
, pp. 1703-1710
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
-
82
-
-
25744460922
-
Projector Augmented-Wave Method
-
Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953
-
-
Blöchl, P.E.1
-
83
-
-
0011236321
-
From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method
-
Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758-1775
-
-
Kresse, G.1
Joubert, D.2
-
84
-
-
1842816907
-
Special Points for Brillouin-Zone Integrations
-
Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
-
(1976)
Phys. Rev. B
, vol.13
, pp. 5188-5192
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
85
-
-
84879407975
-
Non-Covalent Interactions and Thermochemistry Using XDM-Corrected Hybrid and Range-Separated Hybrid Density Functionals
-
Otero-de-la-Roza, A.; Johnson, E. R. Non-Covalent Interactions and Thermochemistry Using XDM-Corrected Hybrid and Range-Separated Hybrid Density Functionals J. Chem. Phys. 2013, 138, 204109
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 204109
-
-
Otero-De-La-Roza, A.1
Johnson, E.R.2
-
86
-
-
0002404088
-
On the Orthogonal Transformation Used for Structural Comparisons
-
Kearsley, S. K. On the Orthogonal Transformation Used for Structural Comparisons Acta Crystallogr. A 1989, 45, 208-210
-
(1989)
Acta Crystallogr. A
, vol.45
, pp. 208-210
-
-
Kearsley, S.K.1
|