-
1
-
-
0003546549
-
-
Eds. Wiley-VCH: New York.
-
Berova, N., Nakanishi, K., Woody, R. W., Eds. Circular Dichroism: Principles and Applications; Wiley-VCH: New York, 2000.
-
(2000)
Circular Dichroism: Principles and Applications
-
-
Berova, N.1
Nakanishi, K.2
Woody, R.W.3
-
2
-
-
84891445173
-
Conformational Dependence of the Circular Dichroism Spectra of α-Hydroxyphenylacetic Acid: A ChiraSac Study
-
Miyahara, T.; Nakatsuji, H. Conformational Dependence of the Circular Dichroism Spectra of α-Hydroxyphenylacetic Acid: A ChiraSac Study J. Phys. Chem. A 2013, 117, 14065-74
-
(2013)
J. Phys. Chem. A
, vol.117
, pp. 14065-14074
-
-
Miyahara, T.1
Nakatsuji, H.2
-
3
-
-
36749111718
-
Cluster Expansion of the Wavefunction. Symmetry-Adapted-Cluster Expansion, Its Variational Determination, and Extension of Open-Shell Orbital Theory
-
Nakatsuji, H.; Hirao, K. Cluster Expansion of the Wavefunction. Symmetry-Adapted-Cluster Expansion, Its Variational Determination, and Extension of Open-Shell Orbital Theory J. Chem. Phys. 1978, 68, 2053-2065
-
(1978)
J. Chem. Phys.
, vol.68
, pp. 2053-2065
-
-
Nakatsuji, H.1
Hirao, K.2
-
4
-
-
24244434365
-
Cluster Expansion of the Wavefunction. Excited States
-
Nakatsuji, H. Cluster Expansion of the Wavefunction. Excited States Chem. Phys. Lett. 1978, 59, 362-364
-
(1978)
Chem. Phys. Lett.
, vol.59
, pp. 362-364
-
-
Nakatsuji, H.1
-
5
-
-
4243215242
-
Cluster Expansion of the Wavefunction. Electron Correlations in Ground and Excited States by SAC (Symmetry-Adapted-Cluster) and SAC-CI Theories
-
Nakatsuji, H. Cluster Expansion of the Wavefunction. Electron Correlations in Ground and Excited States by SAC (Symmetry-Adapted-Cluster) and SAC-CI Theories Chem. Phys. Lett. 1979, 67, 329-333
-
(1979)
Chem. Phys. Lett.
, vol.67
, pp. 329-333
-
-
Nakatsuji, H.1
-
6
-
-
4243872973
-
Cluster Expansion of the Wavefunction. Calculation of Electron Correlations in Ground and Excited States by SAC and SAC-CI Theories
-
Nakatsuji, H. Cluster Expansion of the Wavefunction. Calculation of Electron Correlations in Ground and Excited States by SAC and SAC-CI Theories Chem. Phys. Lett. 1979, 67, 334-342
-
(1979)
Chem. Phys. Lett.
, vol.67
, pp. 334-342
-
-
Nakatsuji, H.1
-
7
-
-
0001570873
-
Electronic Structures of Ground, Excited, Ionized, and Anion States Studied by the SAC/SAC-CI Theory
-
Nakatsuji, H. Electronic Structures of Ground, Excited, Ionized, and Anion States Studied by the SAC/SAC-CI Theory ACH-Models Chem. 1992, 129, 719-776
-
(1992)
ACH - Models Chem.
, vol.129
, pp. 719-776
-
-
Nakatsuji, H.1
-
8
-
-
0002283055
-
SAC-CI Method: Theoretical Aspects and Some Recent Topics
-
Leszczynski, J. Ed; World Scientific: Singapore, Vol.
-
Nakatsuji, H. SAC-CI Method: Theoretical Aspects and Some Recent Topics. In Computational Chemistry-Reviews of Current Trends; Leszczynski, J., Ed; World Scientific: Singapore, 1997; Vol. 2, pp 62-124.
-
(1997)
Computational Chemistry - Reviews of Current Trends
, vol.2
, pp. 62-124
-
-
Nakatsuji, H.1
-
9
-
-
70350022360
-
Circular Dichroism and Absorption Spectroscopy for Three-Membered Ring Compounds Using Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method
-
Miyahara, T.; Hasegawa, J.; Nakatsuji, H. Circular Dichroism and Absorption Spectroscopy for Three-Membered Ring Compounds Using Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method Bull. Chem. Soc. Jpn. 2009, 82, 1215-1226
-
(2009)
Bull. Chem. Soc. Jpn.
, vol.82
, pp. 1215-1226
-
-
Miyahara, T.1
Hasegawa, J.2
Nakatsuji, H.3
-
10
-
-
84872337340
-
Helical Structure and Circular Dichroism Spectra of DNA: A Theoretical Study
-
Miyahara, T.; Nakatsuji, H.; Sugiyama, H. Helical Structure and Circular Dichroism Spectra of DNA: A Theoretical Study J. Phys. Chem. A 2013, 117, 42-55
-
(2013)
J. Phys. Chem. A
, vol.117
, pp. 42-55
-
-
Miyahara, T.1
Nakatsuji, H.2
Sugiyama, H.3
-
11
-
-
0033522723
-
Chiroptical Properties of 12,15-Dichloro[3.0]Orthometacyclophane: Correlations between Molecular Structure and Circular Dichroism Spectra of a Biphenylophane
-
Niederalt, C.; Grimme, S.; Peyerimhoff, S. D.; Sobanski, A.; Vogtle, F.; Lutz, M.; Spek, A. L.; van Eis, M. J.; de Wolf, W. H.; Bickelhaupt, F. Chiroptical Properties of 12,15-Dichloro[3.0]Orthometacyclophane: Correlations Between Molecular Structure and Circular Dichroism Spectra of a Biphenylophane Tetrahedron: Asymmetry 1999, 10, 2153-2164
-
(1999)
Tetrahedron: Asymmetry
, vol.10
, pp. 2153-2164
-
-
Niederalt, C.1
Grimme, S.2
Peyerimhoff, S.D.3
Sobanski, A.4
Vogtle, F.5
Lutz, M.6
Spek, A.L.7
Van Eis, M.J.8
De Wolf, W.H.9
Bickelhaupt, F.10
-
12
-
-
84891455901
-
Theoretical Simulations of Electronic Circular Dichroism Spectra
-
Peyerimhoff, S. D. Wiley-VCH: Weinheim, Germany
-
Vogtle, F.; Grimme, S.; Hormes, J.; Dotz, K. H.; Krause, N. Theoretical Simulations of Electronic Circular Dichroism Spectra. In Interactions in Molecules Electronic and Steric Effects; Peyerimhoff, S. D., Ed.; Wiley-VCH: Weinheim, Germany, 2003; pp 66-109.
-
(2003)
Interactions in Molecules Electronic and Steric Effects
, pp. 66-109
-
-
Vogtle, F.1
Grimme, S.2
Hormes, J.3
Dotz, K.H.4
Krause, N.5
-
13
-
-
12444346837
-
On the Origin of Optical Activity in Tris-diamine Complexes of Co(III) and Rh(III): A Simple Model Based on Time-Dependent Density Function Theory
-
Jorge, F. E.; Autschbach, J.; Ziegler, T. On the Origin of Optical Activity in Tris-diamine Complexes of Co(III) and Rh(III): A Simple Model Based on Time-Dependent Density Function Theory J. Am. Chem. Soc. 2005, 127, 975-985
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 975-985
-
-
Jorge, F.E.1
Autschbach, J.2
Ziegler, T.3
-
14
-
-
33746900766
-
Electronic CD Study of a Helical Peptide Incorporating Z -Dehydrophenylalanine Residues: Conformation Dependence of the Simulated CD Spectra
-
Komori, H.; Inai, Y. Electronic CD Study of a Helical Peptide Incorporating Z -Dehydrophenylalanine Residues: Conformation Dependence of the Simulated CD Spectra J. Phys. Chem. A 2006, 110, 9099-9107
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 9099-9107
-
-
Komori, H.1
Inai, Y.2
-
15
-
-
37249073463
-
The Current State of ab Initio Calculations of Optical Rotation and Electronic Circular Dichroism Spectra
-
Crawford, T. D.; Tam, M. C.; Abrams, M. L. The Current State of ab Initio Calculations of Optical Rotation and Electronic Circular Dichroism Spectra J. Phys. Chem. A 2007, 111, 12057-12068
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 12057-12068
-
-
Crawford, T.D.1
Tam, M.C.2
Abrams, M.L.3
-
16
-
-
36549001597
-
Circular Dichroism of Helical Structures Using Semiempirical Methods
-
Botek, E.; Champagne, B. Circular Dichroism of Helical Structures Using Semiempirical Methods J. Chem. Phys. 2007, 127, 204101-1-9
-
(2007)
J. Chem. Phys.
, vol.127
-
-
Botek, E.1
Champagne, B.2
-
17
-
-
34250192150
-
Determination of the Absolute Configurations of Flexible Molecules: Synthesis and Theoretical Simulation of Electronic Circular Dichroism/Optical Rotation of Some Pyrrolo[2,3-b]Indoline Alkaloids: A Case Study
-
Giorgio, E.; Tanaka, K.; Verotta, L.; Nakanishi, K.; Berova, N.; Rosini, C. Determination of the Absolute Configurations of Flexible Molecules: Synthesis and Theoretical Simulation of Electronic Circular Dichroism/Optical Rotation of Some Pyrrolo[2,3-b]Indoline Alkaloids: A Case Study Chirality 2007, 19, 434-445
-
(2007)
Chirality
, vol.19
, pp. 434-445
-
-
Giorgio, E.1
Tanaka, K.2
Verotta, L.3
Nakanishi, K.4
Berova, N.5
Rosini, C.6
-
18
-
-
36649010390
-
Theoretical Calculation of Electronic Circular Dichroism of the Rotationally Restricted 3,8″-Biflavonoid Morelloflavone
-
Ding, Y.; Li, X. C.; Ferreira, D. Theoretical Calculation of Electronic Circular Dichroism of the Rotationally Restricted 3,8″-Biflavonoid Morelloflavone J. Org. Chem. 2007, 72, 9010-9017
-
(2007)
J. Org. Chem.
, vol.72
, pp. 9010-9017
-
-
Ding, Y.1
Li, X.C.2
Ferreira, D.3
-
19
-
-
43249109069
-
The Online Assignment of the Absolute Configuration of Natural Products: HPLC-CD in Combination with Quantum Chemical CD Calculations
-
Bringmann, G.; Gulder, T. A. M.; Reichert, M.; Gulder, T. The Online Assignment of the Absolute Configuration of Natural Products: HPLC-CD in Combination with Quantum Chemical CD Calculations Chirality 2008, 20, 628-642
-
(2008)
Chirality
, vol.20
, pp. 628-642
-
-
Bringmann, G.1
Gulder, T.A.M.2
Reichert, M.3
Gulder, T.4
-
20
-
-
56449122578
-
Enantiomeric Discorhabdin Alkaloids and Establishment of Their Absolute Configurations Using Theoretical Calculations of Electronic Circular Dichroism Spectra
-
Grkovic, T.; Ding, Y.; Li, X. C.; Webb, V. L.; Ferreira, D.; Copp, B. R. Enantiomeric Discorhabdin Alkaloids and Establishment of Their Absolute Configurations Using Theoretical Calculations of Electronic Circular Dichroism Spectra J. Org. Chem. 2008, 73, 9133-9136
-
(2008)
J. Org. Chem.
, vol.73
, pp. 9133-9136
-
-
Grkovic, T.1
Ding, Y.2
Li, X.C.3
Webb, V.L.4
Ferreira, D.5
Copp, B.R.6
-
21
-
-
67651177603
-
Combined Experimental and Quantum Chemical Investigation of Chiroptical Properties of Nicotinamide Derivatives with and without Intramolecular Cation-π Interactions
-
Shimizu, A.; Mori, T.; Inoue, Y.; Yamada, S. Combined Experimental and Quantum Chemical Investigation of Chiroptical Properties of Nicotinamide Derivatives with and without Intramolecular Cation-π Interactions J. Phys. Chem. A 2009, 113, 8754-8764
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 8754-8764
-
-
Shimizu, A.1
Mori, T.2
Inoue, Y.3
Yamada, S.4
-
22
-
-
78650945079
-
A Theoretical Study on the Exciton Circular Dichroism of Propeller-like Metal Complexes of Bipyridine and Tripodal Tris(2-pyridylmethyl)amine Derivatives
-
Fan, J.; Ziegler, T. A Theoretical Study on the Exciton Circular Dichroism of Propeller-like Metal Complexes of Bipyridine and Tripodal Tris(2-pyridylmethyl)amine Derivatives Chirality 2011, 23, 155-166
-
(2011)
Chirality
, vol.23
, pp. 155-166
-
-
Fan, J.1
Ziegler, T.2
-
23
-
-
84859246980
-
The Optical Activity of Carvone: A Theoretical and Experimental Investigation
-
Lambert, J.; Compton, R. N.; Crawford, T. D. The Optical Activity of Carvone: A Theoretical and Experimental Investigation J. Chem. Phys. 2012, 136, 114512-1-12
-
(2012)
J. Chem. Phys.
, vol.136
-
-
Lambert, J.1
Compton, R.N.2
Crawford, T.D.3
-
24
-
-
84877765642
-
Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study
-
Bousquet, D.; Fukuda, R.; Maitarad, P.; Jacquemin, D.; Ciofini, I.; Adamo, C.; Ehara, M. Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study J. Chem. Theor. Comput. 2013, 9, 2368-2379
-
(2013)
J. Chem. Theor. Comput.
, vol.9
, pp. 2368-2379
-
-
Bousquet, D.1
Fukuda, R.2
Maitarad, P.3
Jacquemin, D.4
Ciofini, I.5
Adamo, C.6
Ehara, M.7
-
25
-
-
84884906276
-
Chemically Iintuitive Indices for Charge-Transfer Excitation Based on SAC-CI and TD-DFT Calculations
-
Ehara, M.; Fukuda, R.; Adamo, C.; Ciofini, I. Chemically Iintuitive Indices for Charge-Transfer Excitation Based on SAC-CI and TD-DFT Calculations J. Comput. Chem. 2013, 34, 2498-2501
-
(2013)
J. Comput. Chem.
, vol.34
, pp. 2498-2501
-
-
Ehara, M.1
Fukuda, R.2
Adamo, C.3
Ciofini, I.4
-
27
-
-
84961980477
-
Quantum Mechanical Continuum Solvation Models
-
Tomasi, J.; Mennucci, B.; Cammi, R. Quantum Mechanical Continuum Solvation Models Chem. Rev. 2005, 105, 2999-3093
-
(2005)
Chem. Rev.
, vol.105
, pp. 2999-3093
-
-
Tomasi, J.1
Mennucci, B.2
Cammi, R.3
-
28
-
-
0029011701
-
A Second Generation Force-Field for the Simulation of Proteins, Nucleic-Acids, and Organic-Molecules
-
Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A Second Generation Force-Field for the Simulation of Proteins, Nucleic-Acids, and Organic-Molecules J. Am. Chem. Soc. 1995, 117, 5179-5197
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz Jr., K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
29
-
-
70450206724
-
-
Gaussian, Inc. Wallingford, CT.
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09; Gaussian, Inc.: Wallingford, CT, 2009.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
-
30
-
-
0032269996
-
Conformational and Orientational Switching of Uridine Derivatives by Borates
-
Wada, T.; Minamimoto, N.; Inaki, Y.; Inoue, Y. Conformational and Orientational Switching of Uridine Derivatives by Borates Chem. Lett. 1998, 27, 1025-1026
-
(1998)
Chem. Lett.
, vol.27
, pp. 1025-1026
-
-
Wada, T.1
Minamimoto, N.2
Inaki, Y.3
Inoue, Y.4
-
31
-
-
0014086390
-
Optical Rotatory Dispersion, Circular Dichroism, and Absorption Studies on Some Naturally Occurring Ribonucleosides and Related Derivatives
-
Miles, D. W.; Robins, R. K.; Eyring, H. Optical Rotatory Dispersion, Circular Dichroism, and Absorption Studies on Some Naturally Occurring Ribonucleosides and Related Derivatives Proc. Natl. Acad. Sci. U.S.A. 1967, 57, 1138-1145
-
(1967)
Proc. Natl. Acad. Sci. U.S.A.
, vol.57
, pp. 1138-1145
-
-
Miles, D.W.1
Robins, R.K.2
Eyring, H.3
-
32
-
-
0001869942
-
-
Schaefer, H. F. III. Plenum: New York, Vol.
-
Dunning, T. H., Jr.; Hay, P. J. In Methods of Electronic Structure Theory (Modern Theoretical Chemistry); Schaefer, H. F., III., Ed.; Plenum: New York, 1976; Vol. 3, pp 1-28.
-
(1976)
Methods of Electronic Structure Theory (Modern Theoretical Chemistry)
, vol.3
, pp. 1-28
-
-
Dunning Jr., T.H.1
Hay, P.J.2
-
33
-
-
0000515172
-
2O Studied by the SAC and SAC-CI Theories
-
2O Studied by the SAC and SAC-CI Theories Chem. Phys. 1983, 75, 425-441
-
(1983)
Chem. Phys.
, vol.75
, pp. 425-441
-
-
Nakatsuji, H.1
|