-
1
-
-
84891564306
-
-
New York: John Wiley & Sons.
-
Berova N, Polavarapu PL, Nakanishi K, Woody RW,. Comprehensive chiroptical spectrosocopy, Vol. 2. New York: John Wiley & Sons; 2012.
-
(2012)
Comprehensive Chiroptical Spectrosocopy
, vol.2
-
-
Berova, N.1
Polavarapu, P.L.2
Nakanishi, K.3
Woody, R.W.4
-
3
-
-
79951815559
-
Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules
-
Autschbach J, Nitsch-Velasquez L, Rudolph M,. Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules. Top Curr Chem 2011; 298: 1-98.
-
(2011)
Top Curr Chem
, vol.298
, pp. 1-98
-
-
Autschbach, J.1
Nitsch-Velasquez, L.2
Rudolph, M.3
-
4
-
-
79960049243
-
Determination of absolute configuration of chiral molecules using vibrational optical activity: A review
-
He Y, Wang B, Dukor RK, Nafie LA,. Determination of absolute configuration of chiral molecules using vibrational optical activity: A review. Appl Spectrosc 2011; 65: 699-723.
-
(2011)
Appl Spectrosc
, vol.65
, pp. 699-723
-
-
He, Y.1
Wang, B.2
Dukor, R.K.3
Nafie, L.A.4
-
5
-
-
0031372043
-
Ab initio prediction of vibrational absorbtion and circular dichroism spectra of chiral natural products using density functional theory: Á-pinene
-
Devlin FJ, Stephens PJ, Cheeseman JR, Frisch MJ,. Ab initio prediction of vibrational absorbtion and circular dichroism spectra of chiral natural products using density functional theory: á-pinene. J Phys Chem A 1997; 101: 9912-9924.
-
(1997)
J Phys Chem A
, vol.101
, pp. 9912-9924
-
-
Devlin, F.J.1
Stephens, P.J.2
Cheeseman, J.R.3
Frisch, M.J.4
-
6
-
-
0030018579
-
Prediction of vibrational circular dichroism spectra using density functional theory: Camphor and fenchone
-
Devlin FJ, Stephens PJ, Cheeseman JR, Frisch MJ,. Prediction of vibrational circular dichroism spectra using density functional theory: Camphor and fenchone. J Am Chem Soc 1996; 118: 6327-6328.
-
(1996)
J Am Chem Soc
, vol.118
, pp. 6327-6328
-
-
Devlin, F.J.1
Stephens, P.J.2
Cheeseman, J.R.3
Frisch, M.J.4
-
7
-
-
0031209438
-
Ab initio prediction of vibrational absorption and circular dichroism spectra of chiral natural products using density functional theory: Camphor and fenochone
-
Devlin FJ, Stephens PJ, Cheeseman JR, Frisch MJ,. Ab initio prediction of vibrational absorption and circular dichroism spectra of chiral natural products using density functional theory: Camphor and fenochone. J Phys Chem A 1997; 101: 6311-6333.
-
(1997)
J Phys Chem A
, vol.101
, pp. 6311-6333
-
-
Devlin, F.J.1
Stephens, P.J.2
Cheeseman, J.R.3
Frisch, M.J.4
-
8
-
-
43249110090
-
Why is it important to simultaneously use more than one chiroptical spectroscopic method for determining the structures of chiral molecules?
-
Polavarapu PL,. Why is it important to simultaneously use more than one chiroptical spectroscopic method for determining the structures of chiral molecules? Chirality 2008; 20: 664-672.
-
(2008)
Chirality
, vol.20
, pp. 664-672
-
-
Polavarapu, P.L.1
-
9
-
-
79958136375
-
A single chiroptical spectroscopic method may not be able to establish the absolute configurations of diastereomers: Dimethylesters of hibiscus and garcinia acids
-
Polavarapu PL, Donahue EA, Shanmugam G, Scalmani G, Hawkins EK, Rizzo C, Ibnusaud I, Thomas G, Habel D, Sebastian D,. A single chiroptical spectroscopic method may not be able to establish the absolute configurations of diastereomers: Dimethylesters of hibiscus and garcinia acids. J Phys Chem A 2011; 115: 5665-5673.
-
(2011)
J Phys Chem A
, vol.115
, pp. 5665-5673
-
-
Polavarapu, P.L.1
Donahue, E.A.2
Shanmugam, G.3
Scalmani, G.4
Hawkins, E.K.5
Rizzo, C.6
Ibnusaud, I.7
Thomas, G.8
Habel, D.9
Sebastian, D.10
-
10
-
-
79959962742
-
Glycosylation via mixed disulfide formation using glycosylthio- phthalimides and -succinimides as glycosylsulfenyl-transfer reagents
-
Illyés TZ, Szabõ T, Szilágyi L,. Glycosylation via mixed disulfide formation using glycosylthio-phthalimides and -succinimides as glycosylsulfenyl-transfer reagents. Carbohydr Res 2011; 346: 1622-1627.
-
(2011)
Carbohydr Res
, vol.346
, pp. 1622-1627
-
-
Illyés, T.Z.1
Szabõ, T.2
Szilágyi, L.3
-
11
-
-
4143101395
-
Vibrational circular dichroism of protein films
-
Shanmugam G, Polavarapu PL,. Vibrational circular dichroism of protein films. J Am Chem Soc 2004; 126: 10292-10295.
-
(2004)
J Am Chem Soc
, vol.126
, pp. 10292-10295
-
-
Shanmugam, G.1
Polavarapu, P.L.2
-
12
-
-
49449090514
-
-
Schrödinger llc, 2009. http://www.schrodinger.com.
-
(2009)
Schrödinger Llc
-
-
-
13
-
-
40549141415
-
Quild: Quantum-regions interconnected by local descriptions
-
Swart M, Bickelhaupt FM,. Quild: Quantum-regions interconnected by local descriptions. J Comput Chem 2007; 29: 724-734.
-
(2007)
J Comput Chem
, vol.29
, pp. 724-734
-
-
Swart, M.1
Bickelhaupt, F.M.2
-
14
-
-
24944525447
-
Analytical second derivatives in the amsterdam density functional package
-
Wolff SK,. Analytical second derivatives in the amsterdam density functional package. Int J Quant Chem 2005; 104: 645-659.
-
(2005)
Int J Quant Chem
, vol.104
, pp. 645-659
-
-
Wolff, S.K.1
-
15
-
-
37549012865
-
A vibrational circular dichroism implementation within a slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes
-
Nicu VP, Neugebauer J, Wolff SK, Baerends EJ,. A vibrational circular dichroism implementation within a slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes. Theor Chem Acc 2008; 119 (1-3): 245-263.
-
(2008)
Theor Chem Acc
, vol.119
, Issue.13
, pp. 245-263
-
-
Nicu, V.P.1
Neugebauer, J.2
Wolff, S.K.3
Baerends, E.J.4
-
16
-
-
0037080906
-
Calculating molecular electric and magnetic properties from time-dependent density functional response theory
-
Autschbach J, Ziegler T,. Calculating molecular electric and magnetic properties from time-dependent density functional response theory. J Chem Phys 2002; 116: 891-896.
-
(2002)
J Chem Phys
, vol.116
, pp. 891-896
-
-
Autschbach, J.1
Ziegler, T.2
-
17
-
-
0037156098
-
Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules
-
Autschbach J, Ziegler T, van Gisbergen SJA, Baerends EJ,. Chiroptical properties from time-dependent density functional theory. I. circular dichroism spectra of organic molecules. J Chem Phys 2002; 116: 6930-6940.
-
(2002)
J Chem Phys
, vol.116
, pp. 6930-6940
-
-
Autschbach, J.1
Ziegler, T.2
Van Gisbergen, S.J.A.3
Baerends, E.J.4
-
18
-
-
84906807440
-
-
Amsterdam density functional program. Theoretical Chemistry, Vrije Universiteit, Amsterdam. URL.
-
Amsterdam density functional program. Theoretical Chemistry, Vrije Universiteit, Amsterdam. URL: http://www.scm.com.
-
-
-
-
19
-
-
20644438873
-
Chemistry with ADF
-
Te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, Van Gisbergen SJA, Snijders JG, Ziegler T,. Chemistry with ADF. J Comput Chem 2001; 22: 931-967.
-
(2001)
J Comput Chem
, vol.22
, pp. 931-967
-
-
Te Velde, G.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Fonseca Guerra, C.4
Van Gisbergen, S.J.A.5
Snijders, J.G.6
Ziegler, T.7
-
20
-
-
0032221816
-
Towards an order-N DFT method
-
Fonseca Guerra C, Snijders JG, te Velde G, Baerends EJ,. Towards an order-N DFT method. Theor Chem Acc 1998; 99: 391-403.
-
(1998)
Theor Chem Acc
, vol.99
, pp. 391-403
-
-
Fonseca Guerra, C.1
Snijders, J.G.2
Te Velde, G.3
Baerends, E.J.4
-
21
-
-
5944261746
-
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
-
Perdew JP,. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys Rev B 1986; 33: 8822-8824.
-
(1986)
Phys Rev B
, vol.33
, pp. 8822-8824
-
-
Perdew, J.P.1
-
22
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke AD,. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 1988; 38: 3098-3100.
-
(1988)
Phys Rev A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
23
-
-
0037833475
-
Optimized slater-type basis sets for elements 1-118
-
van Lenthe E, Baerends EJ,. Optimized slater-type basis sets for elements 1-118. J Comput Chem 2003; 24: 1142-1156.
-
(2003)
J Comput Chem
, vol.24
, pp. 1142-1156
-
-
Van Lenthe, E.1
Baerends, E.J.2
-
24
-
-
84961980743
-
Cosmo: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
-
Klamt, A, Schûrmann, G,. Cosmo: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J Chem Soc Perkin Trans 1993; 2: 799-805.
-
(1993)
J Chem Soc Perkin Trans
, vol.2
, pp. 799-805
-
-
Klamt, A.1
Schûrmann, G.2
-
25
-
-
33751157086
-
Conductor-like screening model for real solvents: A new approach to the quantitative calculation of solvation phenomena
-
Klamt A,. Conductor-like screening model for real solvents: A new approach to the quantitative calculation of solvation phenomena. J Phys Chem 1995; 99: 2224-2235.
-
(1995)
J Phys Chem
, vol.99
, pp. 2224-2235
-
-
Klamt, A.1
-
26
-
-
45149135283
-
Solvent effects on IR and VCD spectra of natural products: An experimental and theoretical VCD study of pulegone
-
Debie E, Bultinck P, Herrebout W, Van der Veken B,. Solvent effects on IR and VCD spectra of natural products: an experimental and theoretical VCD study of pulegone. Phys Chem Chem Phys 2008; 10: 3498-3508.
-
(2008)
Phys Chem Chem Phys
, vol.10
, pp. 3498-3508
-
-
Debie, E.1
Bultinck, P.2
Herrebout, W.3
Van Der Veken, B.4
-
27
-
-
84885459707
-
A VCD normal mode analysis of induced chirality: The case of pulegone in chloroform
-
Nicu VP, Debie E, Herrebout W, Van der Veken B, Bultinck P, Baerends EJ,. A VCD normal mode analysis of induced chirality: the case of pulegone in chloroform. Chirality 2010; 21: E287-E297.
-
(2010)
Chirality
, vol.21
-
-
Nicu, V.P.1
Debie, E.2
Herrebout, W.3
Van Der Veken, B.4
Bultinck, P.5
Baerends, E.J.6
-
28
-
-
79960956933
-
Effects of strong and weak hydrogen bond formation on VCD spectra: A case study of 2-chloropropionic acid
-
Gobi S, Vass E, Magyarfalvi G, Tarczay G,. Effects of strong and weak hydrogen bond formation on VCD spectra: a case study of 2-chloropropionic acid. Phys Chem Chem Phys 2011; 13: 13972-13984.
-
(2011)
Phys Chem Chem Phys
, vol.13
, pp. 13972-13984
-
-
Gobi, S.1
Vass, E.2
Magyarfalvi, G.3
Tarczay, G.4
-
29
-
-
0001073199
-
On the inherent optical activity of organic disulfides
-
Linderberg J, Michl J,. On the inherent optical activity of organic disulfides. J Am Chem Soc 1970; 92: 2619-2625.
-
(1970)
J Am Chem Soc
, vol.92
, pp. 2619-2625
-
-
Linderberg, J.1
Michl, J.2
-
30
-
-
39749163453
-
Circular dichroism of diglycosyl dichalcogenides in solution and solid state
-
Kurtán T, Pescitelli G, Salvadori P, Kenéz Á, Antus S, Szilágyi L, Illyés T-Z, Szabõ I,. Circular dichroism of diglycosyl dichalcogenides in solution and solid state. Chirality 2008; 20: 379-385.
-
(2008)
Chirality
, vol.20
, pp. 379-385
-
-
Kurtán, T.1
Pescitelli, G.2
Salvadori, P.3
Kenéz, Á.4
Antus, S.5
Szilágyi, L.6
Illyés, T.-Z.7
Szabõ, I.8
-
31
-
-
0018466586
-
Circular dichroism and absolute configuration: Application of qualitative MO theory to chiroptical phenomena
-
Snatzke G,. Circular dichroism and absolute configuration: application of qualitative MO theory to chiroptical phenomena. Angew Chem Int Engl 1979; 18: 363-377.
-
(1979)
Angew Chem Int Engl
, vol.18
, pp. 363-377
-
-
Snatzke, G.1
-
32
-
-
84878107654
-
Aromatic glycosyl disulfide derivatives: Evaluation of their inhibitory activities against Trypanosoma cruzi
-
Gutierrez B, Munoz C, Osorio L, Feher K, Illyes TZ, Papp Z, Kumar AA, Köver KE, Sagua H, Araya JE, Morales P, Szilagyi L, Gonzalez J,. Aromatic glycosyl disulfide derivatives: Evaluation of their inhibitory activities against Trypanosoma cruzi. Bioorg Med Chem Lett 2013; 23: 3576-3579.
-
(2013)
Bioorg Med Chem Lett
, vol.23
, pp. 3576-3579
-
-
Gutierrez, B.1
Munoz, C.2
Osorio, L.3
Feher, K.4
Illyes, T.Z.5
Papp, Z.6
Kumar, A.A.7
Köver, K.E.8
Sagua, H.9
Araya, J.E.10
Morales, P.11
Szilagyi, L.12
Gonzalez, J.13
-
33
-
-
33646774359
-
Enzymatic synthesis of oligosaccharides and neoglycoconjugates
-
Murata T, Usui T,. Enzymatic synthesis of oligosaccharides and neoglycoconjugates. Biosci Biotechnol Biochem 2006; 70: 1049-1059.
-
(2006)
Biosci Biotechnol Biochem
, vol.70
, pp. 1049-1059
-
-
Murata, T.1
Usui, T.2
|