The Role of Entropy in the Structural Transitions in Zeolitic …
35
36. Coudert F-X (2015) Responsive metal-organic frameworks and framework materials: under
pressure, taking the heat, in the spotlight, with friends. Chem Mater 27:1905–1916
37. Van Speybroeck V, Hemelsoet K, Joos L, Waroquier M, Bell RG, Catlow CRA (2015) Advances
in theory and their application within the field of zeolite chemistry. Chem Soc Rev 44:7044–
7111
38. Coudert F-X, Fuchs AH (2016) Computational characterization and prediction of metal–
organic framework properties. Coord Chem Rev 307:211–236
39. Alaghemandi M, Schmidt R (2016) Model study of thermoresponsive behavior of metal-organic
frameworks modulated by linker functionalization. J Phys Chem C 120:6835–6841
40. Demuynck R, Rogge SMJ, Vanduyfhuys L, Wieme J, Waroquier M, Van Speybroeck V (2017)
Efficient construction of free energy profiles of breathing metal-organic frameworks using
advanced molecular dynamics simulations. J Chem Theory Comput 13:5861–5873
41. Cockayne E (2017) Thermodynamics of the flexible metal-organic framework material MIL53(Cr) from first principles. J Phys Chem C Nanomater Interf 121:4312–4317
42. Mahynski NA, Shen VK (2017) Tuning flexibility to control selectivity in soft porous crystals.
J Chem Phys 146:044706
43. Wieme J, Lejaeghere K, Kresse G, Van Speybroeck V (2018) Tuning the balance between
dispersion and entropy to design temperature-responsive flexible metal-organic frameworks.
Nat Commun 9:4899
44. Tan J-C, Civalleri B, Lin C-C, Valenzano L, Galvelis R, Chen P-F, Bennett TD, MellotDraznieks C, Zicovich-Wilson CM, Cheetham AK (2012) Exceptionally Low shear modulus
in a prototypical imidazole-based metal-organic framework. Phys Rev Lett 108:095502
45. Gandara-Loe J.; Missyul, A.; Fauth, F.; Daemen, L. L.; Cheng, Y.; Ramirez-Cuesta, A. J.;
Ravikovitch, P. I.; Silvestre-Albero, J. New insights into the breathing phenomenon in ZIF-4.
Journal of Materials Chemistry A 2019, 7, 14552-14558
46. Rappe AK, Goddard WA (1991) Charge equilibration for molecular-dynamics simulations. J
Phys Chem 95:3358–3363
47. Shuichi N (1991) Constant temperature molecular dynamics methods. Prog Theoret Phys Suppl
103:1–46
48. Parrinello M, Rahman A (1981) Polymorphic transitions in single crystals: A new molecular
dynamics method. J Appl Phys 52:7182–7190
49. Martyna GJ, Tobias DJ, Klein ML (1994) Constant pressure molecular dynamics algorithms.
J Chem Phys 101:4177–4189
50. Akimbekov Z, Katsenis AD, Nagabhushana GP, Ayoub G, Arhangelskis M, Morris AJ, Friscic
T, Navrotsky A (2017) Experimental and theoretical evaluation of the stability of true MOF
polymorphs explains their mechanochemical interconversions. J Am Chem Soc 139:7952–7957
51. Lin S-T, Blanco M, Goddard AG III (2003) The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: validation for the phase diagram of
Lennard-Jones fluids. J Chem Phys 119:11792–11805
52. Verploegh RJ, Kulkarni A, Boulfelfel SE, Haydak JC, Tang D, Sholl DS (2019) Screening diffusion of small molecules in flexible zeolitic imidazolate frameworks using a DFT-Parameterized
force field. J Phys Chem C 123:9153–9167
53. Durholt JP, Fraux G, Coudert F-X, Schmid R (2019) Ab initio derived force fields for zeolitic
imidazolate frameworks: MOF-FF for ZIFs. J Chem Theor Comput 15:2420–2432
54. Weng T, Schmidt JR (2019) Flexible and transferable ab initio force field for zeolitic imidazolate
frameworks: ZIF-FF. J Phys Chem A 123:3000–3012
35
36. Coudert F-X (2015) Responsive metal-organic frameworks and framework materials: under
pressure, taking the heat, in the spotlight, with friends. Chem Mater 27:1905–1916
37. Van Speybroeck V, Hemelsoet K, Joos L, Waroquier M, Bell RG, Catlow CRA (2015) Advances
in theory and their application within the field of zeolite chemistry. Chem Soc Rev 44:7044–
7111
38. Coudert F-X, Fuchs AH (2016) Computational characterization and prediction of metal–
organic framework properties. Coord Chem Rev 307:211–236
39. Alaghemandi M, Schmidt R (2016) Model study of thermoresponsive behavior of metal-organic
frameworks modulated by linker functionalization. J Phys Chem C 120:6835–6841
40. Demuynck R, Rogge SMJ, Vanduyfhuys L, Wieme J, Waroquier M, Van Speybroeck V (2017)
Efficient construction of free energy profiles of breathing metal-organic frameworks using
advanced molecular dynamics simulations. J Chem Theory Comput 13:5861–5873
41. Cockayne E (2017) Thermodynamics of the flexible metal-organic framework material MIL53(Cr) from first principles. J Phys Chem C Nanomater Interf 121:4312–4317
42. Mahynski NA, Shen VK (2017) Tuning flexibility to control selectivity in soft porous crystals.
J Chem Phys 146:044706
43. Wieme J, Lejaeghere K, Kresse G, Van Speybroeck V (2018) Tuning the balance between
dispersion and entropy to design temperature-responsive flexible metal-organic frameworks.
Nat Commun 9:4899
44. Tan J-C, Civalleri B, Lin C-C, Valenzano L, Galvelis R, Chen P-F, Bennett TD, MellotDraznieks C, Zicovich-Wilson CM, Cheetham AK (2012) Exceptionally Low shear modulus
in a prototypical imidazole-based metal-organic framework. Phys Rev Lett 108:095502
45. Gandara-Loe J.; Missyul, A.; Fauth, F.; Daemen, L. L.; Cheng, Y.; Ramirez-Cuesta, A. J.;
Ravikovitch, P. I.; Silvestre-Albero, J. New insights into the breathing phenomenon in ZIF-4.
Journal of Materials Chemistry A 2019, 7, 14552-14558
46. Rappe AK, Goddard WA (1991) Charge equilibration for molecular-dynamics simulations. J
Phys Chem 95:3358–3363
47. Shuichi N (1991) Constant temperature molecular dynamics methods. Prog Theoret Phys Suppl
103:1–46
48. Parrinello M, Rahman A (1981) Polymorphic transitions in single crystals: A new molecular
dynamics method. J Appl Phys 52:7182–7190
49. Martyna GJ, Tobias DJ, Klein ML (1994) Constant pressure molecular dynamics algorithms.
J Chem Phys 101:4177–4189
50. Akimbekov Z, Katsenis AD, Nagabhushana GP, Ayoub G, Arhangelskis M, Morris AJ, Friscic
T, Navrotsky A (2017) Experimental and theoretical evaluation of the stability of true MOF
polymorphs explains their mechanochemical interconversions. J Am Chem Soc 139:7952–7957
51. Lin S-T, Blanco M, Goddard AG III (2003) The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: validation for the phase diagram of
Lennard-Jones fluids. J Chem Phys 119:11792–11805
52. Verploegh RJ, Kulkarni A, Boulfelfel SE, Haydak JC, Tang D, Sholl DS (2019) Screening diffusion of small molecules in flexible zeolitic imidazolate frameworks using a DFT-Parameterized
force field. J Phys Chem C 123:9153–9167
53. Durholt JP, Fraux G, Coudert F-X, Schmid R (2019) Ab initio derived force fields for zeolitic
imidazolate frameworks: MOF-FF for ZIFs. J Chem Theor Comput 15:2420–2432
54. Weng T, Schmidt JR (2019) Flexible and transferable ab initio force field for zeolitic imidazolate
frameworks: ZIF-FF. J Phys Chem A 123:3000–3012