105. Burke K, Werschnik J, Gross EK (2005) Time-dependent density functional theory: past,
present, and future. J Chem Phys 123:62206
106. Adamo C, Jacquemin D (2013) The calculations of excited-state properties with
time-dependent density functional theory. Chem Soc Rev 42:845–856
107. Casida ME, Huix-Rotllant M (2012) Progress in time-dependent density-functional theory.
Annu Rev Phys Chem 63:287–323
108. Laurent AD, Jacquemin D (2013) TD-DFT benchmarks: a review. Int J Quantum Chem
113:2019–2039
109. Marques MAL, Nogueira FMS, Gross EKU, Rubio A (eds) (2012) Fundamentals of
time-dependent density functional theory, vol 837. Springer-Verlag, Heidelberg
110. Dreuw A, Head-Gordon M (2004) Failure of time-dependent density functional theory for
long-range charge-transfer excited states: the zincbacteriochlorin–bacteriochlorin and
bacteriochlorophyll–spheroidene complexes. J Am Chem Soc 126:4007–4016
111. Runge E, Gross EKU (1984) Density-functional theory for time-dependent systems. Phys
Rev Lett 52:997–1000
112. Langhoff PW, Epstein ST, Karplus M (1972) Aspects of time-dependent perturbation theory.
Rev Mod Phys 44:602–644
113. Bauernschmitt R, Ahlrichs R (1996) Treatment of electronic excitations within the adiabatic
approximation of time dependent density functional theory. Chem Phys Lett 256:454–464
114. Gross EKU, Dobson JF, Petersilka M (1996) Density functional theory of time-dependent
phenomena. Topics in chemistry. In: Nalewajski RF (ed) Density functional theory. Topics
in current chemistry, vol 181. Springer-Verlag, Berlin
115. Improta R (2012) UV-visible absorption and emission energies in condensed phase by PCM/
TD-DFT methods. In: Barone V (ed) Computational strategies for spectroscopy: from small
molecules to nano systems. Wiley, Hoboken, New Jersey
116. Stratmann RE, Scuseria GE, Frisch MJ (1998) An efficient implementation of
time-dependent density-functional theory for the calculation of excitation energies of large
molecules. J Chem Phys 109(19):8218–8224
117. Mennucci B, Cammi R (eds) (2008) Continuum solvation models in chemical physics: from
theory to applications. Wiley, Chichester, England
118. Cossi M, Rega N, Scalmani G, Barone V (2003) Energies, structures, and electronic
properties of molecules in solution with the C-PCM solvation model. J Comput Chem
24:669–681
119. Mennucci B, Tomasi J, Cammi R, Cheeseman JR, Frisch MJ, Devlin FJ, Gabriel S,
Stephens PJ (2002) Polarizable continuum model (PCM) calculations of solvent effects on
optical rotations of chiral molecules. J Phys Chem A 106:6102–6113
120. Klamt A, Schüürmann G (1993) COSMO: a new approach to dielectric screening in solvents
with explicit expressions for the screening energy and its gradient. J Chem Soc, Perkin Trans
2:799–805
121. Klamt A (2005) From quantum chemistry to fluid phase thermodynamics and drug design.
Elsevier, Boston, USA
122. Skyner RE, McDonagh JL, Groom CR, van Mourik T, Mitchell JBO (2015) A review of
methods for the calculation of solution free energies and the modelling of systems in
solution. Phys Chem Chem Phys 17:6174–6191
123. Kamerlin SCL, Haranczyk M, Warshel A (2009) Are mixed explicit/implicit solvation
models reliable for studying phosphate hydrolysis? A comparative study of continuum,
explicit and mixed solvation models. Chem Phys Chem 10:1125–1134
124. Fletcher RE, Ling S, Slater B (2017) Violations of Lowenstein{‘}s rule in zeolites. Chem Sci
8:7483–7491
125. Ikeda T, Izumi F, Kodaira T, Kamiyama T (1998) Structural study of sodium-type zeolite
LTA by combination of Rietveld and maximum-entropy methods. J Chem Mat 10:3996–
4004
1 Computational Methods in Spectroscopy
47
present, and future. J Chem Phys 123:62206
106. Adamo C, Jacquemin D (2013) The calculations of excited-state properties with
time-dependent density functional theory. Chem Soc Rev 42:845–856
107. Casida ME, Huix-Rotllant M (2012) Progress in time-dependent density-functional theory.
Annu Rev Phys Chem 63:287–323
108. Laurent AD, Jacquemin D (2013) TD-DFT benchmarks: a review. Int J Quantum Chem
113:2019–2039
109. Marques MAL, Nogueira FMS, Gross EKU, Rubio A (eds) (2012) Fundamentals of
time-dependent density functional theory, vol 837. Springer-Verlag, Heidelberg
110. Dreuw A, Head-Gordon M (2004) Failure of time-dependent density functional theory for
long-range charge-transfer excited states: the zincbacteriochlorin–bacteriochlorin and
bacteriochlorophyll–spheroidene complexes. J Am Chem Soc 126:4007–4016
111. Runge E, Gross EKU (1984) Density-functional theory for time-dependent systems. Phys
Rev Lett 52:997–1000
112. Langhoff PW, Epstein ST, Karplus M (1972) Aspects of time-dependent perturbation theory.
Rev Mod Phys 44:602–644
113. Bauernschmitt R, Ahlrichs R (1996) Treatment of electronic excitations within the adiabatic
approximation of time dependent density functional theory. Chem Phys Lett 256:454–464
114. Gross EKU, Dobson JF, Petersilka M (1996) Density functional theory of time-dependent
phenomena. Topics in chemistry. In: Nalewajski RF (ed) Density functional theory. Topics
in current chemistry, vol 181. Springer-Verlag, Berlin
115. Improta R (2012) UV-visible absorption and emission energies in condensed phase by PCM/
TD-DFT methods. In: Barone V (ed) Computational strategies for spectroscopy: from small
molecules to nano systems. Wiley, Hoboken, New Jersey
116. Stratmann RE, Scuseria GE, Frisch MJ (1998) An efficient implementation of
time-dependent density-functional theory for the calculation of excitation energies of large
molecules. J Chem Phys 109(19):8218–8224
117. Mennucci B, Cammi R (eds) (2008) Continuum solvation models in chemical physics: from
theory to applications. Wiley, Chichester, England
118. Cossi M, Rega N, Scalmani G, Barone V (2003) Energies, structures, and electronic
properties of molecules in solution with the C-PCM solvation model. J Comput Chem
24:669–681
119. Mennucci B, Tomasi J, Cammi R, Cheeseman JR, Frisch MJ, Devlin FJ, Gabriel S,
Stephens PJ (2002) Polarizable continuum model (PCM) calculations of solvent effects on
optical rotations of chiral molecules. J Phys Chem A 106:6102–6113
120. Klamt A, Schüürmann G (1993) COSMO: a new approach to dielectric screening in solvents
with explicit expressions for the screening energy and its gradient. J Chem Soc, Perkin Trans
2:799–805
121. Klamt A (2005) From quantum chemistry to fluid phase thermodynamics and drug design.
Elsevier, Boston, USA
122. Skyner RE, McDonagh JL, Groom CR, van Mourik T, Mitchell JBO (2015) A review of
methods for the calculation of solution free energies and the modelling of systems in
solution. Phys Chem Chem Phys 17:6174–6191
123. Kamerlin SCL, Haranczyk M, Warshel A (2009) Are mixed explicit/implicit solvation
models reliable for studying phosphate hydrolysis? A comparative study of continuum,
explicit and mixed solvation models. Chem Phys Chem 10:1125–1134
124. Fletcher RE, Ling S, Slater B (2017) Violations of Lowenstein{‘}s rule in zeolites. Chem Sci
8:7483–7491
125. Ikeda T, Izumi F, Kodaira T, Kamiyama T (1998) Structural study of sodium-type zeolite
LTA by combination of Rietveld and maximum-entropy methods. J Chem Mat 10:3996–
4004
1 Computational Methods in Spectroscopy
47