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86. Koleżyński A, Mikuła A, Król M (2016) Periodic model of LTA framework containing
various non-tetrahedral cations. Spectrochim Acta A 157:17–25
87. Thomas M, Brehm M, Fligg R, Vöhringer P, Kirchner B (2013) Computing vibrational
spectra from ab initio molecular dynamics. Phys Chem Chem Phys 15:6608–6622
88. DickinsonJA Hockridge MR, Kroemer RT, Robertson EG, Simons JP, McCombie J,
Walker M (1998) Conformational choice, hydrogen bonding, and rotation of the S1 ← S0
electronic transition moment in 2-Phenylethyl Alcohol, 2-Phenylethylamine, and their water
clusters. J Am Chem Soc 120:2622–2632
89. Kubelka J, Keiderling TA (2001) Differentiation of b-sheet-forming structures: Ab
initio-based simulations of IR absorption and vibrational CD for model peptide and protein
b-sheets. J Am Chem Soc 123:12048–12058
90. Wilson EB, Decius JC, Cross PC (1955) Molecular vibrations: the theory of infrared and
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91. Nafie LA, Polavarapu PL (1981) Localized molecular orbital calculations of vibrational
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carbon-deuterium stretching vibration in neopentyl-1-d-chloride. J Chem Phys 75:2935–
2944
92. Nafie LA, Freedman TB (1981) A unified approach to the determination of infrared and
Raman vibrational optical activity intensities using localized molecular orbitals. J Chem
Phys 75:4847–4851
93. Kormornicki A, McIver JW Jr (1979) An efficient ab initio method for computing infrared
and Raman intensities: application to ethylene. J Chem Phys 70:2014–2016
94. King-Smith RD, Vanderbilt D (1993) Theory of polarization of crystalline solids. Phys
Rev B 47: 1651–1564
95. Resta R (1994) Macroscopic polarization in crystalline dielectrics: the geometric phase
approach. Rev Mod Phys 66:899–915
96. Marzari N, Vanderbilt D (1997) Maximally localized generalized Wannier functions for
composite energy bands. Phys Rev B 56:12847–12865
97. Silvestrelli PL, Parrinello M (1999) Water molecule dipole in the gas and in the liquid phase.
Phys Rev Lett 82:3308–3311
98. Maschio L, Kirtman B, Orlando R, Rèrat M (2012) Ab initio analytical infrared intensities
for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method. J Chem
Phys 137:204113
99. Maschio L, Kirtman B, Rérat M, Orlando R, Dovesi R (2013) Ab initio analytical Raman
intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham
method in an atomic orbital basis. I. Theory. J Chem Phys 139:164101
100. Maschio L, Kirtman B, Rérat M, Orlando R, Dovesi R (2013) Ab initio analytical Raman
intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham
method in an atomic orbital basis. II. Validation and comparison with experiments. J Chem
Phys 139:164102
101. Grimme S (2004) Calculation of the electronic spectra of large molecules. In: Lipkowitz KB,
Larter R, Cundari TR (eds) Reviews in computational chemistry. Wiley
102. Dreuw A, Head-Gordon M (2005) Single-reference ab initio methods for the calculation of
excited states of large molecules. Chem Rev 105:4009–4037
103. Olivucci M, Sinicropi A (2005) Computational photochemistry. In: Olivucci M
(ed) Computational photochemistry, vol 16. Elsevier, Amsterdam
104. Gagliardia L, Roos BO (2007) Multiconfigurational quantum chemical methods for
molecular systems containing actinides. Chem Soc Rev 36:893–903
46
A. Koleżyński
(eds) Biomolecular simulations: methods and protocols, methods in molecular biology, vol
924. Springer Science+Business Media, New York
85. Morzan UN, Alonso de Armiño DJ, Foglia NO, Ramírez F, González Lebrero MC,
Scherlis DA, Estrin DA (2018) Spectroscopy in complex environments from QM–MM
simulations. Chem Rev 118:4071–4113
86. Koleżyński A, Mikuła A, Król M (2016) Periodic model of LTA framework containing
various non-tetrahedral cations. Spectrochim Acta A 157:17–25
87. Thomas M, Brehm M, Fligg R, Vöhringer P, Kirchner B (2013) Computing vibrational
spectra from ab initio molecular dynamics. Phys Chem Chem Phys 15:6608–6622
88. DickinsonJA Hockridge MR, Kroemer RT, Robertson EG, Simons JP, McCombie J,
Walker M (1998) Conformational choice, hydrogen bonding, and rotation of the S1 ← S0
electronic transition moment in 2-Phenylethyl Alcohol, 2-Phenylethylamine, and their water
clusters. J Am Chem Soc 120:2622–2632
89. Kubelka J, Keiderling TA (2001) Differentiation of b-sheet-forming structures: Ab
initio-based simulations of IR absorption and vibrational CD for model peptide and protein
b-sheets. J Am Chem Soc 123:12048–12058
90. Wilson EB, Decius JC, Cross PC (1955) Molecular vibrations: the theory of infrared and
Raman vibrational spectra. McGraw-Hill co., New York, USA
91. Nafie LA, Polavarapu PL (1981) Localized molecular orbital calculations of vibrational
circular dichroism. I. General theoretical formalism and CNDO results for the
carbon-deuterium stretching vibration in neopentyl-1-d-chloride. J Chem Phys 75:2935–
2944
92. Nafie LA, Freedman TB (1981) A unified approach to the determination of infrared and
Raman vibrational optical activity intensities using localized molecular orbitals. J Chem
Phys 75:4847–4851
93. Kormornicki A, McIver JW Jr (1979) An efficient ab initio method for computing infrared
and Raman intensities: application to ethylene. J Chem Phys 70:2014–2016
94. King-Smith RD, Vanderbilt D (1993) Theory of polarization of crystalline solids. Phys
Rev B 47: 1651–1564
95. Resta R (1994) Macroscopic polarization in crystalline dielectrics: the geometric phase
approach. Rev Mod Phys 66:899–915
96. Marzari N, Vanderbilt D (1997) Maximally localized generalized Wannier functions for
composite energy bands. Phys Rev B 56:12847–12865
97. Silvestrelli PL, Parrinello M (1999) Water molecule dipole in the gas and in the liquid phase.
Phys Rev Lett 82:3308–3311
98. Maschio L, Kirtman B, Orlando R, Rèrat M (2012) Ab initio analytical infrared intensities
for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method. J Chem
Phys 137:204113
99. Maschio L, Kirtman B, Rérat M, Orlando R, Dovesi R (2013) Ab initio analytical Raman
intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham
method in an atomic orbital basis. I. Theory. J Chem Phys 139:164101
100. Maschio L, Kirtman B, Rérat M, Orlando R, Dovesi R (2013) Ab initio analytical Raman
intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham
method in an atomic orbital basis. II. Validation and comparison with experiments. J Chem
Phys 139:164102
101. Grimme S (2004) Calculation of the electronic spectra of large molecules. In: Lipkowitz KB,
Larter R, Cundari TR (eds) Reviews in computational chemistry. Wiley
102. Dreuw A, Head-Gordon M (2005) Single-reference ab initio methods for the calculation of
excited states of large molecules. Chem Rev 105:4009–4037
103. Olivucci M, Sinicropi A (2005) Computational photochemistry. In: Olivucci M
(ed) Computational photochemistry, vol 16. Elsevier, Amsterdam
104. Gagliardia L, Roos BO (2007) Multiconfigurational quantum chemical methods for
molecular systems containing actinides. Chem Soc Rev 36:893–903
46
A. Koleżyński