K. Chruszcz-Lipska and E. W. Blanch
80
73. Zuber g, hug WJ (2004) Rarefied basis sets for the calculation of molecular optical tensors
I the Importance of gradients on hydrogen Atoms for the Raman Scattering. tensor Phys
Chem A 108:2108–2118
74. Becke Ad (1993) density-functional thermochemistry III the role of exact exchange. J
Chem Phys 98:5648–5652
75. Bour P (2001) Computations of the Raman optical activity via the Sum-over-States expansions. J Comp Chem 22:426–435
76. hopmann Kh, Ruud K, Pecul m, Kudelski A, dracinsky m, Bour P (2011) Explicit versus
implicit solvent modeling of Raman optical activity Spectra. J Phys Chem B 115:4128–4137
77. Kaminski 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
78. Kapitan J, Baumruk v, Kopecky vJ, Bour P (2006) Conformational flexibility of L-alanine
zwitterion determines shapes of Raman and Raman optical activity spectral bands. J Phys
Chem A 110:4689–4696
79. Pecul m, Lamparska E, Cappelli C, Frediani L, Ruud K (2006) Solvent effects on Raman
optical activity spectra calculated using the polarizable continuum model. J Phys Chem A
110:2807–2815
80. hudecova J, hornicek J, Budesinsky m, Sebestik J, Safarik m, Zhang g, Keiderling tA,
Bour P (2012) three types of induced tryptophan optical activity compared in model dipeptides: theory and experiment. Chem Phys Chem 13:2748–2760
81. herrmann C, Ruud K, Reiher m (2006) Can Raman optical activity separate axial from local
chirality? A theoretical study of helical deca-alanine. Chem Phys Chem 7:2189–2196
82. Yamamoto S, Watarai h, Bour P (2011) monitoring the backbone conformation of valinomycin by Raman optical Activity. Chem Phys Chem 12:1509–1518
83. Yamamoto S, Straka m, Watarai h, Bour P (2010) Formation and structure of the potassium
complex of valinomycin in solution studied by the Raman optical activity spectroscopy. Phys
Chem Chem Phys 12:11021–11032
84. Luber S, Reiher M (2010) Theoretical Raman optical activity study of the β domain of rat
metallothionein. J Phys Chem B 114:1057–1063
85. Jacob CR, Luber S, Reiher m (2009) understanding the signatures of secondary-structure
elements in proteins via Raman optical activity spectroscopy. Chem Eur J 15:13491–13508
86. Yamamoto B, Kaminsky J, Bour P (2012) Structure and vibrational motion of insulin from
Raman optical activity spectra. Anal Chem 84:2440–2451
87. Bour P, Sopkova J, Bednarova L, malon P, Keiderling tA (1997) transfer of molecular property tensors in cartesian coordinates: a new algorithm for simulation of vibrational spectra.
J Comput Chem 18:646–659
88. Noda I (1993) generalized two-dimensional correlation method applicable to infrared, Raman, and other types of spectroscopy. Appl Spectrosc 47:1329–1336
89. Noda I (1990) two-dimensional Infrared (2d IR) spectroscopy: theory and applications.
Appl Spectrosc 44:550–561
90. Noda I (2004) Advances in two-dimensional correlation spectroscopy. vib Spectrosc 36:143–
165
91. Noda I, ozaki Y (2004) two-dimensional correlation spectroscopy—applications in vibrational and optical spectroscopy. Wiley, Chichester
92. Ashton L, Barron Ld, Czarnik-matusewicz B, hecht L, hyde J, Blanch EW (2006) two-dimensional correlation analysis of Raman optical activity data on the á-helix-to-â-sheet transition in poly(L-lysine). mol Phys 104:1429–1445
93. Czarnik-matusewicz B, Pilorz S, Ashton L, Blanch EW (2006) Potential pitfalls concerning
visualization of the 2d results. J mol Struct 799:253–258
94. Pazderka t, Kopecky v (2012) two-dimensional correlation analysis of Raman optical activity—Basic rules and data treatment. vib Spectrosc 60:193–199
95. Ashton L, Barron Ld, hecht L, hyde J, Blanch EW (2007) two-dimensional Raman and
Raman optical activity correlation analysis of the á-helix-to-disordered transition in poly(Lglutamic acid). Analyst 132:468–479
80
73. Zuber g, hug WJ (2004) Rarefied basis sets for the calculation of molecular optical tensors
I the Importance of gradients on hydrogen Atoms for the Raman Scattering. tensor Phys
Chem A 108:2108–2118
74. Becke Ad (1993) density-functional thermochemistry III the role of exact exchange. J
Chem Phys 98:5648–5652
75. Bour P (2001) Computations of the Raman optical activity via the Sum-over-States expansions. J Comp Chem 22:426–435
76. hopmann Kh, Ruud K, Pecul m, Kudelski A, dracinsky m, Bour P (2011) Explicit versus
implicit solvent modeling of Raman optical activity Spectra. J Phys Chem B 115:4128–4137
77. Kaminski 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
78. Kapitan J, Baumruk v, Kopecky vJ, Bour P (2006) Conformational flexibility of L-alanine
zwitterion determines shapes of Raman and Raman optical activity spectral bands. J Phys
Chem A 110:4689–4696
79. Pecul m, Lamparska E, Cappelli C, Frediani L, Ruud K (2006) Solvent effects on Raman
optical activity spectra calculated using the polarizable continuum model. J Phys Chem A
110:2807–2815
80. hudecova J, hornicek J, Budesinsky m, Sebestik J, Safarik m, Zhang g, Keiderling tA,
Bour P (2012) three types of induced tryptophan optical activity compared in model dipeptides: theory and experiment. Chem Phys Chem 13:2748–2760
81. herrmann C, Ruud K, Reiher m (2006) Can Raman optical activity separate axial from local
chirality? A theoretical study of helical deca-alanine. Chem Phys Chem 7:2189–2196
82. Yamamoto S, Watarai h, Bour P (2011) monitoring the backbone conformation of valinomycin by Raman optical Activity. Chem Phys Chem 12:1509–1518
83. Yamamoto S, Straka m, Watarai h, Bour P (2010) Formation and structure of the potassium
complex of valinomycin in solution studied by the Raman optical activity spectroscopy. Phys
Chem Chem Phys 12:11021–11032
84. Luber S, Reiher M (2010) Theoretical Raman optical activity study of the β domain of rat
metallothionein. J Phys Chem B 114:1057–1063
85. Jacob CR, Luber S, Reiher m (2009) understanding the signatures of secondary-structure
elements in proteins via Raman optical activity spectroscopy. Chem Eur J 15:13491–13508
86. Yamamoto B, Kaminsky J, Bour P (2012) Structure and vibrational motion of insulin from
Raman optical activity spectra. Anal Chem 84:2440–2451
87. Bour P, Sopkova J, Bednarova L, malon P, Keiderling tA (1997) transfer of molecular property tensors in cartesian coordinates: a new algorithm for simulation of vibrational spectra.
J Comput Chem 18:646–659
88. Noda I (1993) generalized two-dimensional correlation method applicable to infrared, Raman, and other types of spectroscopy. Appl Spectrosc 47:1329–1336
89. Noda I (1990) two-dimensional Infrared (2d IR) spectroscopy: theory and applications.
Appl Spectrosc 44:550–561
90. Noda I (2004) Advances in two-dimensional correlation spectroscopy. vib Spectrosc 36:143–
165
91. Noda I, ozaki Y (2004) two-dimensional correlation spectroscopy—applications in vibrational and optical spectroscopy. Wiley, Chichester
92. Ashton L, Barron Ld, Czarnik-matusewicz B, hecht L, hyde J, Blanch EW (2006) two-dimensional correlation analysis of Raman optical activity data on the á-helix-to-â-sheet transition in poly(L-lysine). mol Phys 104:1429–1445
93. Czarnik-matusewicz B, Pilorz S, Ashton L, Blanch EW (2006) Potential pitfalls concerning
visualization of the 2d results. J mol Struct 799:253–258
94. Pazderka t, Kopecky v (2012) two-dimensional correlation analysis of Raman optical activity—Basic rules and data treatment. vib Spectrosc 60:193–199
95. Ashton L, Barron Ld, hecht L, hyde J, Blanch EW (2007) two-dimensional Raman and
Raman optical activity correlation analysis of the á-helix-to-disordered transition in poly(Lglutamic acid). Analyst 132:468–479