5 α-Amino Acids In Water: A Review of VCD and ROA Spectra
155
121. Boys SF, Bernardi F (1970) the calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. mol Phys 19:553–566.
122. turi L, dannenberg JJ (1993) Correcting for basis set superposition error in aggregates
containing more than two molecules: ambiguities in the calculation of the counterpoise
correction. J Phys Chem 97:2488–2490
123. Rode JE, dobrowolski JCz (2002) theoretical studies on the oxetane…hCl and thietane…
hCl complexes. Chem Phys Lett 360:123–132
124. tomasi J, Persico m (1994) molecular interactions in solution: an overview of methods
based on continuous distributions of the solvent. Chem Rev 94:2027–2094
125. Cancès E, mennucci B, tomasi J (1997) A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anisotropic dielectrics. J Chem Phys 107:3032–3041
126. Amovilli C, mennucci B (1997) Self-consistent-field calculation of Pauli repulsion and
dispersion contributions to the solvation free energy in the polarizable continuum model. J
Phys Chem 101:1051–1057
127. Barone v, Cossi m (1998) Quantum calculation of molecular energies and energy gradients
in solution by a conductor solvent model. J Phys Chem A 102:1995–2001
128. 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
129. Klamt A (1995) Conductor-like screening model for real solvents: a new approach to the
quantitative calculation of solvation phenomena. J Phys Chem 99:2224–2235
130. Klamt A, Jonas v (1996) treatment of the outlying charge in continuum solvation models.
J Chem Phys 105:9972–9981
131. Rivail JL, Rinaldi d (1973) Polarisabilités moléculaires et effet diélectrique de milieu á l’état
liquide Étude théorique de la molécule d’eau et de ses diméres. theor Chim Acta 32:57–70
132. mikkelsen Kv, dalgaard E, Swanstrøm P (1987) Electron-transfer reactions in solution: an
ab initio approach. J Phys Chem 91:3081–3092
133. mikkelsen Kv, Jørgensen P, Jensen hJA (1994) A multiconfiguration self-consistent reaction field response method. J Chem Phys 100:6597–6607
134. Cramer CJ, truhlar dg (1995) Continuum solvation models: classical and quantum mechanical implementations. In: Lipkowitz KB, Boyd dB (eds) Reviews of computational
chemistry, vol 6. vCh, New York, pp 1–72
135. Cramer CJ, truhlar dg (2006) Smx continuum models for condensed phases. In: maroulis
g, Simos tE (eds) trends and perspectives in modern computational science. Lecture series
on computational methods in sciences and engineering, vol 6. Brill/vSP, Leiden, pp 112–139
136. Cramer CJ, truhlar dg (2008) A universal approach to solvation modeling. Acc Chem Res
41:760–768
137. Poopari mR, dezhahang, Yang g, Xu Y (2012) Conformational distributions of N-Acetyll-cysteine in aqueous solutions: a combined implicit and explicit solvation treatment of vA
and vCd spectra. Chem Phys Chem 13:2310–2321
138. Kaminský J, Šebek J, Bouř P (2009) Molecular dynamics with restrictions derived from
optical spectra. J Comp Chem 30:983–991
139. Yang S, Cho m (2009) direct calculations of vibrational absorption and circular dichroism
spectra of alanine dipeptide analogue in water: quantum mechanical/molecular mechanical
molecular dynamics simulations. J Chem Phys 131:135102-1–135102-8
140. Kamiński M, Kudelski A, Pecul M (2012) Vibrational optical activity of cysteine in
aqueous solution: a comparison of theoretical and experimental spectra. J Phys Chem B
116:4976–4990
141. Hopmann KH, Ruud K, Pecul M, Kudelski A, Dracinsky M, Boŭr P (2011) Explicit versus
implicit solvent modeling of Raman optical activity spectra, J Phys Chem B, 115:4128–4137
142. Boŭr P, Keiderling T (2004) Partial optimization of molecular geometry in normal coordinates and use as a tool for simulation of vibrational spectra. J Chem Phys 117:4126–4132
155
121. Boys SF, Bernardi F (1970) the calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. mol Phys 19:553–566.
122. turi L, dannenberg JJ (1993) Correcting for basis set superposition error in aggregates
containing more than two molecules: ambiguities in the calculation of the counterpoise
correction. J Phys Chem 97:2488–2490
123. Rode JE, dobrowolski JCz (2002) theoretical studies on the oxetane…hCl and thietane…
hCl complexes. Chem Phys Lett 360:123–132
124. tomasi J, Persico m (1994) molecular interactions in solution: an overview of methods
based on continuous distributions of the solvent. Chem Rev 94:2027–2094
125. Cancès E, mennucci B, tomasi J (1997) A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anisotropic dielectrics. J Chem Phys 107:3032–3041
126. Amovilli C, mennucci B (1997) Self-consistent-field calculation of Pauli repulsion and
dispersion contributions to the solvation free energy in the polarizable continuum model. J
Phys Chem 101:1051–1057
127. Barone v, Cossi m (1998) Quantum calculation of molecular energies and energy gradients
in solution by a conductor solvent model. J Phys Chem A 102:1995–2001
128. 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
129. Klamt A (1995) Conductor-like screening model for real solvents: a new approach to the
quantitative calculation of solvation phenomena. J Phys Chem 99:2224–2235
130. Klamt A, Jonas v (1996) treatment of the outlying charge in continuum solvation models.
J Chem Phys 105:9972–9981
131. Rivail JL, Rinaldi d (1973) Polarisabilités moléculaires et effet diélectrique de milieu á l’état
liquide Étude théorique de la molécule d’eau et de ses diméres. theor Chim Acta 32:57–70
132. mikkelsen Kv, dalgaard E, Swanstrøm P (1987) Electron-transfer reactions in solution: an
ab initio approach. J Phys Chem 91:3081–3092
133. mikkelsen Kv, Jørgensen P, Jensen hJA (1994) A multiconfiguration self-consistent reaction field response method. J Chem Phys 100:6597–6607
134. Cramer CJ, truhlar dg (1995) Continuum solvation models: classical and quantum mechanical implementations. In: Lipkowitz KB, Boyd dB (eds) Reviews of computational
chemistry, vol 6. vCh, New York, pp 1–72
135. Cramer CJ, truhlar dg (2006) Smx continuum models for condensed phases. In: maroulis
g, Simos tE (eds) trends and perspectives in modern computational science. Lecture series
on computational methods in sciences and engineering, vol 6. Brill/vSP, Leiden, pp 112–139
136. Cramer CJ, truhlar dg (2008) A universal approach to solvation modeling. Acc Chem Res
41:760–768
137. Poopari mR, dezhahang, Yang g, Xu Y (2012) Conformational distributions of N-Acetyll-cysteine in aqueous solutions: a combined implicit and explicit solvation treatment of vA
and vCd spectra. Chem Phys Chem 13:2310–2321
138. Kaminský J, Šebek J, Bouř P (2009) Molecular dynamics with restrictions derived from
optical spectra. J Comp Chem 30:983–991
139. Yang S, Cho m (2009) direct calculations of vibrational absorption and circular dichroism
spectra of alanine dipeptide analogue in water: quantum mechanical/molecular mechanical
molecular dynamics simulations. J Chem Phys 131:135102-1–135102-8
140. Kamiński M, Kudelski A, Pecul M (2012) Vibrational optical activity of cysteine in
aqueous solution: a comparison of theoretical and experimental spectra. J Phys Chem B
116:4976–4990
141. Hopmann KH, Ruud K, Pecul M, Kudelski A, Dracinsky M, Boŭr P (2011) Explicit versus
implicit solvent modeling of Raman optical activity spectra, J Phys Chem B, 115:4128–4137
142. Boŭr P, Keiderling T (2004) Partial optimization of molecular geometry in normal coordinates and use as a tool for simulation of vibrational spectra. J Chem Phys 117:4126–4132