-
1
-
-
80052804871
-
Modeling solvent effects on chiroptical properties
-
Mennucci, B.; Cappelli, C.; Cammi, R.; Tomasi, J. Modeling solvent effects on chiroptical properties Chirality 2011, 23, 717-729
-
(2011)
Chirality
, vol.23
, pp. 717-729
-
-
Mennucci, B.1
Cappelli, C.2
Cammi, R.3
Tomasi, J.4
-
3
-
-
84962408518
-
Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model
-
Egidi, F.; Barone, V.; Bloino, J.; Cappelli, C. Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model J. Chem. Theory Comput. 2012, 8, 585-597
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 585-597
-
-
Egidi, F.1
Barone, V.2
Bloino, J.3
Cappelli, C.4
-
4
-
-
33845739396
-
Solvent Effect on Optical Rotation: A Case Study of Methyloxirane in Water
-
Mukhopadhyay, P.; Zuber, G.; Goldsmith, M.-R.; Wipf, P.; Beratan, D. N. Solvent Effect on Optical Rotation: A Case Study of Methyloxirane in Water ChemPhysChem 2006, 7, 2483-2486
-
(2006)
ChemPhysChem
, vol.7
, pp. 2483-2486
-
-
Mukhopadhyay, P.1
Zuber, G.2
Goldsmith, M.-R.3
Wipf, P.4
Beratan, D.N.5
-
5
-
-
48549095598
-
Solvation of Propylene Oxide in Water: Vibrational Circular Dichroism, Optical Rotation, and Computer Simulation Studies
-
Losada, M.; Nguyen, P.; Xu, Y. Solvation of Propylene Oxide in Water: Vibrational Circular Dichroism, Optical Rotation, and Computer Simulation Studies J. Phys. Chem. A 2008, 112, 5621-5627
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 5621-5627
-
-
Losada, M.1
Nguyen, P.2
Xu, Y.3
-
6
-
-
34548313823
-
Contribution of a Solute's Chiral Solvent Imprint to Optical Rotation
-
Mukhopadhyay, P.; Zuber, G.; Wipf, P.; Beratan, D. Contribution of a Solute's Chiral Solvent Imprint to Optical Rotation Angew. Chem., Int. Ed. 2007, 46, 6450-6452
-
(2007)
Angew. Chem., Int. Ed.
, vol.46
, pp. 6450-6452
-
-
Mukhopadhyay, P.1
Zuber, G.2
Wipf, P.3
Beratan, D.4
-
7
-
-
84961983540
-
Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
-
Kongsted, J.; Pedersen, T. B.; Strange, M.; Osted, A.; Hansen, A. E.; Mikkelsen, K. V.; Pawlowski, F.; Jørgensen, P.; Hättig, C. Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution Chem. Phys. Lett. 2005, 401, 385-392
-
(2005)
Chem. Phys. Lett.
, vol.401
, pp. 385-392
-
-
Kongsted, J.1
Pedersen, T.B.2
Strange, M.3
Osted, A.4
Hansen, A.E.5
Mikkelsen, K.V.6
Pawlowski, F.7
Jørgensen, P.8
Hättig, C.9
-
8
-
-
38049008054
-
Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants
-
Kongsted, J.; Ruud, K. Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants Chem. Phys. Lett. 2008, 451, 226-232
-
(2008)
Chem. Phys. Lett.
, vol.451
, pp. 226-232
-
-
Kongsted, J.1
Ruud, K.2
-
9
-
-
0037442980
-
Conformational Effects on Optical Rotation. 3-Substituted 1-Butenes
-
Wiberg, K. B.; Vaccaro, P. H.; Cheeseman, J. R. Conformational Effects on Optical Rotation. 3-Substituted 1-Butenes J. Am. Chem. Soc. 2003, 125, 1888-1896
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 1888-1896
-
-
Wiberg, K.B.1
Vaccaro, P.H.2
Cheeseman, J.R.3
-
10
-
-
20644438006
-
The Importance of Molecular Vibrations: The Sign Change of the Optical Rotation of Methyloxirane
-
Ruud, K.; Zanasi, R. The Importance of Molecular Vibrations: The Sign Change of the Optical Rotation of Methyloxirane Angew. Chem., Int. Ed. 2005, 44, 3594-3596
-
(2005)
Angew. Chem., Int. Ed.
, vol.44
, pp. 3594-3596
-
-
Ruud, K.1
Zanasi, R.2
-
11
-
-
38349003047
-
A Pragmatic Recipe for the Treatment of Hindered Rotations in the Vibrational Averaging of Molecular Properties
-
Mort, B. C.; Autschbach, J. A Pragmatic Recipe for the Treatment of Hindered Rotations in the Vibrational Averaging of Molecular Properties ChemPhysChem 2008, 9, 159-170
-
(2008)
ChemPhysChem
, vol.9
, pp. 159-170
-
-
Mort, B.C.1
Autschbach, J.2
-
12
-
-
31444441389
-
Coupled Cluster and Density Functional Theory Studies of the Vibrational Contribution to the Optical Rotation of (S)-Propylene Oxide
-
Kongsted, J.; Pedersen, T. B.; Jensen, L.; Hansen, A. E.; Mikkelsen, K. V. Coupled Cluster and Density Functional Theory Studies of the Vibrational Contribution to the Optical Rotation of (S)-Propylene Oxide J. Am. Chem. Soc. 2006, 128, 976-982
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 976-982
-
-
Kongsted, J.1
Pedersen, T.B.2
Jensen, L.3
Hansen, A.E.4
Mikkelsen, K.V.5
-
13
-
-
4444383717
-
Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane
-
Tam, M. C.; Russ, N. J.; Crawford, T. D. Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane J. Chem. Phys. 2004, 121, 3550-3557
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 3550-3557
-
-
Tam, M.C.1
Russ, N.J.2
Crawford, T.D.3
-
14
-
-
80052308347
-
Basis Set Dependence of Coupled Cluster Optical Rotation Computations
-
Mach, T. J.; Crawford, T. D. Basis Set Dependence of Coupled Cluster Optical Rotation Computations J. Phys. Chem. A 2011, 115, 10045-10051
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 10045-10051
-
-
MacH, T.J.1
Crawford, T.D.2
-
15
-
-
80053893525
-
Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark
-
Srebro, M.; Govind, N.; de Jong, W. A.; Autschbach, J. Optical Rotation Calculated with Time-Dependent Density Functional Theory: the OR45 Benchmark J. Phys. Chem. A 2011, 115, 10930-10949
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 10930-10949
-
-
Srebro, M.1
Govind, N.2
De Jong, W.A.3
Autschbach, J.4
-
16
-
-
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
-
17
-
-
84961986887
-
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
-
Barone, V.; Baiardi, A.; Biczysko, M.; Bloino, J.; Cappelli, C.; Lipparini, F. Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments Phys. Chem. Chem. Phys. 2012, 14, 12404-12422
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 12404-12422
-
-
Barone, V.1
Baiardi, A.2
Biczysko, M.3
Bloino, J.4
Cappelli, C.5
Lipparini, F.6
-
18
-
-
84962374926
-
Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects
-
Cappelli, C.; Lipparini, F.; Bloino, J.; Barone, V. Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects J. Chem. Phys. 2011, 135, 104505
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 104505
-
-
Cappelli, C.1
Lipparini, F.2
Bloino, J.3
Barone, V.4
-
19
-
-
77954603689
-
A variational formulation of the polarizable continuum model
-
Lipparini, F.; Scalmani, G.; Mennucci, B.; Cancès, E.; Caricato, M.; Frisch, M. J. A variational formulation of the polarizable continuum model J. Chem. Phys. 2010, 133, 014106
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 014106
-
-
Lipparini, F.1
Scalmani, G.2
Mennucci, B.3
Cancès, E.4
Caricato, M.5
Frisch, M.J.6
-
20
-
-
84869073604
-
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian
-
Lipparini, F.; Cappelli, C.; Scalmani, G.; De Mitri, N.; Barone, V. Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian J. Chem. Theory Comput. 2012, 8, 4270-4278
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 4270-4278
-
-
Lipparini, F.1
Cappelli, C.2
Scalmani, G.3
De Mitri, N.4
Barone, V.5
-
21
-
-
84869073199
-
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian
-
Lipparini, F.; Cappelli, C.; Barone, V. Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian J. Chem. Theory Comput. 2012, 8, 4153-4165
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 4153-4165
-
-
Lipparini, F.1
Cappelli, C.2
Barone, V.3
-
22
-
-
80755176428
-
Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation
-
Lipparini, F.; Barone, V. Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation J. Chem. Theory Comput. 2011, 7, 3711-3724
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 3711-3724
-
-
Lipparini, F.1
Barone, V.2
-
23
-
-
36448999850
-
Dynamical fluctuating charge force fields: Application to liquid water
-
Rick, S. W.; Stuart, S. J.; Berne, B. J. Dynamical fluctuating charge force fields: Application to liquid water J. Chem. Phys. 1994, 101, 6141-6156
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 6141-6156
-
-
Rick, S.W.1
Stuart, S.J.2
Berne, B.J.3
-
25
-
-
84962421686
-
The Hartree-Fock calculation of the magnetic properties of molecular solutes
-
Cammi, R. The Hartree-Fock calculation of the magnetic properties of molecular solutes J. Chem. Phys. 1998, 109, 3185-3196
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 3185-3196
-
-
Cammi, R.1
-
26
-
-
84962394090
-
Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model
-
Cammi, R.; Mennucci, B.; Tomasi, J. Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model J. Chem. Phys. 1999, 110, 7627-7638
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 7627-7638
-
-
Cammi, R.1
Mennucci, B.2
Tomasi, J.3
-
27
-
-
84961985847
-
Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
-
Barone, V.; Cossi, M. Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model J. Phys. Chem. A 1998, 102, 1995-2001
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 1995-2001
-
-
Barone, V.1
Cossi, M.2
-
28
-
-
84962349001
-
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
-
Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model J. Comput. Chem. 2003, 24, 669-681
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 669-681
-
-
Cossi, M.1
Rega, N.2
Scalmani, G.3
Barone, V.4
-
29
-
-
22944477761
-
Anharmonic vibrational properties by a fully automated second-order perturbative approach
-
Barone, V. Anharmonic vibrational properties by a fully automated second-order perturbative approach J. Chem. Phys. 2005, 122, 014108
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 014108
-
-
Barone, V.1
-
30
-
-
0029633168
-
GROMACS: A message-passing parallel molecular dynamics implementation
-
Berendsen, H.; van der Spoel, D.; van Drunen, R. GROMACS: A message-passing parallel molecular dynamics implementation Comput. Phys. Commun. 1995, 91, 43-56
-
(1995)
Comput. Phys. Commun.
, vol.91
, pp. 43-56
-
-
Berendsen, H.1
Van Der Spoel, D.2
Van Drunen, R.3
-
31
-
-
0035789518
-
GROMACS 3.0: A package for molecular simulation and trajectory analysis
-
Lindahl, E.; Hess, B.; van der Spoel, D. GROMACS 3.0: a package for molecular simulation and trajectory analysis J. Mol. Model. 2001, 7, 306-317
-
(2001)
J. Mol. Model.
, vol.7
, pp. 306-317
-
-
Lindahl, E.1
Hess, B.2
Van Der Spoel, D.3
-
32
-
-
27344454932
-
GROMACS: Fast, flexible, and free
-
Van Der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. GROMACS: Fast, flexible, and free J. Comput. Chem. 2005, 26, 1701-1718
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1701-1718
-
-
Van Der Spoel, D.1
Lindahl, E.2
Hess, B.3
Groenhof, G.4
Mark, A.E.5
Berendsen, H.J.C.6
-
33
-
-
46249092554
-
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
-
Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435-447
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 435-447
-
-
Hess, B.1
Kutzner, C.2
Van Der Spoel, D.3
Lindahl, E.4
-
34
-
-
84986440341
-
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
-
Miyamoto, S.; Kollman, P. A. Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models J. Comput. Chem. 1992, 13, 952-962
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 952-962
-
-
Miyamoto, S.1
Kollman, P.A.2
-
35
-
-
33645961739
-
A smooth particle mesh Ewald method
-
Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. A smooth particle mesh Ewald method J. Chem. Phys. 1995, 103, 8577-8593
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 8577-8593
-
-
Essmann, U.1
Perera, L.2
Berkowitz, M.L.3
Darden, T.4
Lee, H.5
Pedersen, L.G.6
-
36
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular dynamics with coupling to an external bath J. Chem. Phys. 1984, 81, 3684-3690
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Dinola, A.4
Haak, J.R.5
-
37
-
-
0029912748
-
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
-
Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids J. Am. Chem. Soc. 1996, 118, 11225-11236
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 11225-11236
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rives, J.3
-
38
-
-
0003912310
-
-
revision H.21; 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.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas,.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian Development Version, revision H.21; Gaussian Inc.: Wallingford, CT, 2009.
-
(2009)
Gaussian Development Version
-
-
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
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery Jr., J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
39
-
-
0001388684
-
The Effect of Solvents on the Optical Rotation of Propylene Oxide
-
Kumata, Y.; Furukawa, J.; Fueno, T. The Effect of Solvents on the Optical Rotation of Propylene Oxide Bull. Chem. Soc. Jpn. 1970, 43, 3920-3921
-
(1970)
Bull. Chem. Soc. Jpn.
, vol.43
, pp. 3920-3921
-
-
Kumata, Y.1
Furukawa, J.2
Fueno, T.3
-
40
-
-
30344463011
-
Nonresonant Optical Activity of Isolated Organic Molecules
-
Wilson, S. M.; Wiberg, K. B.; Cheeseman, J. R.; Frisch, M. J.; Vaccaro, P. H. Nonresonant Optical Activity of Isolated Organic Molecules J. Phys. Chem. A 2005, 109, 11752-11764
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 11752-11764
-
-
Wilson, S.M.1
Wiberg, K.B.2
Cheeseman, J.R.3
Frisch, M.J.4
Vaccaro, P.H.5
-
41
-
-
77950571920
-
Model studies of the optical rotation, and theoretical determination of its sign for b-pinene and trans-pinane
-
Baranowska, A.; Laczkowski, K. Z.; Sadlej, A. Model studies of the optical rotation, and theoretical determination of its sign for b-pinene and trans-pinane J. Comput. Chem. 2010, 31, 1176-1181
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 1176-1181
-
-
Baranowska, A.1
Laczkowski, K.Z.2
Sadlej, A.3
-
42
-
-
80755176368
-
Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemesand Hybrid CC/DFT Models
-
Puzzarini, C.; Biczysko, M.; Barone, V. Accurate Anharmonic Vibrational Frequencies for Uracil: the Performance of Composite Schemesand Hybrid CC/DFT Models J. Chem. Theory Comput. 2011, 7, 3702-3710
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 3702-3710
-
-
Puzzarini, C.1
Biczysko, M.2
Barone, V.3
|