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Volumn 10, Issue 11, 2014, Pages 4982-4994

Assessing the performances of dispersion-corrected density functional methods for predicting the crystallographic properties of high nitrogen energetic salts

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EID: 84909607948     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct5005615     Document Type: Article
Times cited : (26)

References (86)
  • 1
    • 4444270338 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 9
    • 19644400832 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 34
    • 72249123003 scopus 로고    scopus 로고
    • 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
  • 36
    • 68749098493 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 39
    • 79960645403 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 43
    • 84867469652 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 50
    • 0032839178 scopus 로고    scopus 로고
    • 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
  • 53
    • 64349110550 scopus 로고    scopus 로고
    • 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
  • 56
    • 42449140318 scopus 로고    scopus 로고
    • 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
  • 58
    • 84909613172 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 62
    • 55349114883 scopus 로고    scopus 로고
    • 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
  • 64
    • 34249656684 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • Version 2.5. CP2K is Freely Available from
    • CP2K. Version 2.5. CP2K is Freely Available from www.cp2k.org.
    • CP2K
  • 68
    • 0030190741 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 71
    • 0000620023 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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


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