62
2 Experimental and Computational Methods
28. Campbell R, Konar S, Hunter S, Pulham C, Portius P (2018) Labile low-valent tin azides:
syntheses, structural characterization, and thermal properties. Inorg Chem 57:400–411
29. Hunter S, Davidson AJ, Morrison CA, Pulham CR, Richardson P, Farrow MJ, Marshall
WG, Lennie AR, Gould PJ (2011) Combined experimental and computational hydrostatic
compression study of crystalline ammonium perchlorate. J Phys Chem C 115(38):18782–18788
30. Hunter S, Coster PL, Davidson AJ, Millar DIA, Parker SF, Marshall WG, Smith RI, Morrison
CA, Pulham CR (2015) High-pressure experimental and dft-d structural studies of the energetic
material FOX-7. J Phys Chem C 119(5):2322–2334
31. Hunter S, Sutinen T, Parker SF, Morrison CA, Williamson DM, Thompson S, Gould PJ, Pulham
CR (2013) Experimental and DFT-D studies of the molecular organic energetic material RDX.
J Phys Chem C 117(16):8062–8071
32. Tkatchenko A, Scheffler M (2009) Accurate molecular van der waals interactions from groundstate electron density and free-atom reference data. Phys Rev Lett 102(7):6–9
33. Grimme S (2006) Semiempirical GGA-Type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
34. Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem
Phys 132(15):154104
35. Mardirossian N, Ruiz Pestana L, Womack JC, Skylaris CK, Head-Gordon T, Head-Gordon M
(2017) Use of the RVV10 nonlocal correlation functional in the B97M-V density functional:
defining B97M-RV and related functionals. J Phys Chem Lett 8(1):35–40
36. Sabatini R, Küçükbenli E, Pham CH, De Gironcoli S (2016) Phonons in nonlocal van der waals
density functional theory. Phys Rev B 93(23):1–7
37. Crowley JM, Tahir-Kheli J, Goddard WA (2016) Resolution of the band gap prediction problem
for materials design. J Phys Chem Lett 7(7):1198–1203
38. Janesko BG, Henderson TM, Scuseria GES (2009) Screened hybrid density functionals for
solid-state chemistry and physics. Phys Chem Chem Phys 11(3):443–454
39. Heyd J, Peralta JE, Scuseria GE, Martin RL (2005) Energy band gaps and lattice parameters evaluated with the heyd-scuseria-ernzerhof screened hybrid functional. J Chem Phys
123(17):174101
40. Slater JC (1930) Atomic shielding constants. Phys Rev 36(1):57–64
41. Magalhães AL (2014) Gaussian-type orbitals versus slater-type orbitals: a comparison. J Chem
Educ 91(12):2124–2127
42. Hehre WJ, Stewart RF, Pople JA (1969) Self-consistent molecular-orbital methods I use of
Gaussian expansions of slater-type atomic orbitals. J Chem Phys 51(6):2657–2664s
43. Dunning TH (1989) Gaussian basis sets for use in correlated molecular calculations I the atoms
boron through neon and hydrogen. J Chem Phys 90(2):1007–1023
44. Martin RM (2004) Electronic structure: basic theory and practical methods. Cambridge
University Press, Cambridge, UK
45. Pack JD, Monkhorst HJ (1976) Special points for brillouin-zone integrations. Phys Rev B
13(12):5188–5192
46. Binns J, Healy MR, Parsons S, Morrison CA (2014) Assessing the performance of density
functional theory in optimizing molecular crystal structure parameters. Acta Crystallogr Sect
B Struct Sci Cryst Eng Mater 70(2):259–267
47. Kochman M Private communication. University of Edinburgh
48. Towler MD, Zupan A, Causà M (1996) Density functional theory in periodic systems using
local gaussian basis sets. Comput Phys Commun 98(1–2):181–205
49. Heine V (1970) The pseudopotential concept. Solid State Phys Adv Res Appl 24(C):1–36
50. Schwerdtfeger P (2011) The pseudopotential approximation in electronic structure theory.
ChemPhysChem 12(17):3143–3155
51. Castep Guide (2014) San Diego, USA
52. Vanderbilt D (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue
formalism. Phys Rev B 41(11):7892–7895
2 Experimental and Computational Methods
28. Campbell R, Konar S, Hunter S, Pulham C, Portius P (2018) Labile low-valent tin azides:
syntheses, structural characterization, and thermal properties. Inorg Chem 57:400–411
29. Hunter S, Davidson AJ, Morrison CA, Pulham CR, Richardson P, Farrow MJ, Marshall
WG, Lennie AR, Gould PJ (2011) Combined experimental and computational hydrostatic
compression study of crystalline ammonium perchlorate. J Phys Chem C 115(38):18782–18788
30. Hunter S, Coster PL, Davidson AJ, Millar DIA, Parker SF, Marshall WG, Smith RI, Morrison
CA, Pulham CR (2015) High-pressure experimental and dft-d structural studies of the energetic
material FOX-7. J Phys Chem C 119(5):2322–2334
31. Hunter S, Sutinen T, Parker SF, Morrison CA, Williamson DM, Thompson S, Gould PJ, Pulham
CR (2013) Experimental and DFT-D studies of the molecular organic energetic material RDX.
J Phys Chem C 117(16):8062–8071
32. Tkatchenko A, Scheffler M (2009) Accurate molecular van der waals interactions from groundstate electron density and free-atom reference data. Phys Rev Lett 102(7):6–9
33. Grimme S (2006) Semiempirical GGA-Type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
34. Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem
Phys 132(15):154104
35. Mardirossian N, Ruiz Pestana L, Womack JC, Skylaris CK, Head-Gordon T, Head-Gordon M
(2017) Use of the RVV10 nonlocal correlation functional in the B97M-V density functional:
defining B97M-RV and related functionals. J Phys Chem Lett 8(1):35–40
36. Sabatini R, Küçükbenli E, Pham CH, De Gironcoli S (2016) Phonons in nonlocal van der waals
density functional theory. Phys Rev B 93(23):1–7
37. Crowley JM, Tahir-Kheli J, Goddard WA (2016) Resolution of the band gap prediction problem
for materials design. J Phys Chem Lett 7(7):1198–1203
38. Janesko BG, Henderson TM, Scuseria GES (2009) Screened hybrid density functionals for
solid-state chemistry and physics. Phys Chem Chem Phys 11(3):443–454
39. Heyd J, Peralta JE, Scuseria GE, Martin RL (2005) Energy band gaps and lattice parameters evaluated with the heyd-scuseria-ernzerhof screened hybrid functional. J Chem Phys
123(17):174101
40. Slater JC (1930) Atomic shielding constants. Phys Rev 36(1):57–64
41. Magalhães AL (2014) Gaussian-type orbitals versus slater-type orbitals: a comparison. J Chem
Educ 91(12):2124–2127
42. Hehre WJ, Stewart RF, Pople JA (1969) Self-consistent molecular-orbital methods I use of
Gaussian expansions of slater-type atomic orbitals. J Chem Phys 51(6):2657–2664s
43. Dunning TH (1989) Gaussian basis sets for use in correlated molecular calculations I the atoms
boron through neon and hydrogen. J Chem Phys 90(2):1007–1023
44. Martin RM (2004) Electronic structure: basic theory and practical methods. Cambridge
University Press, Cambridge, UK
45. Pack JD, Monkhorst HJ (1976) Special points for brillouin-zone integrations. Phys Rev B
13(12):5188–5192
46. Binns J, Healy MR, Parsons S, Morrison CA (2014) Assessing the performance of density
functional theory in optimizing molecular crystal structure parameters. Acta Crystallogr Sect
B Struct Sci Cryst Eng Mater 70(2):259–267
47. Kochman M Private communication. University of Edinburgh
48. Towler MD, Zupan A, Causà M (1996) Density functional theory in periodic systems using
local gaussian basis sets. Comput Phys Commun 98(1–2):181–205
49. Heine V (1970) The pseudopotential concept. Solid State Phys Adv Res Appl 24(C):1–36
50. Schwerdtfeger P (2011) The pseudopotential approximation in electronic structure theory.
ChemPhysChem 12(17):3143–3155
51. Castep Guide (2014) San Diego, USA
52. Vanderbilt D (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue
formalism. Phys Rev B 41(11):7892–7895