-
1
-
-
23844540961
-
Phytotoxic Activity of Bibenzyl Derivatives from the Orchid Epidendrum rigidum
-
Hernández-Romero, Y.; Acevedo, L.; de Los Ángeles Sánchez, M.; Shier, W. T.; Abbas, H. K.; Mata, R. Phytotoxic Activity of Bibenzyl Derivatives from the Orchid Epidendrum rigidum. J. Agric. Food Chem. 2005, 53, 6276-6280.
-
(2005)
J. Agric. Food Chem.
, vol.53
, pp. 6276-6280
-
-
Hernández-Romero, Y.1
Acevedo, L.2
De Los Ángeles Sánchez, M.3
Shier, W.T.4
Abbas, H.K.5
Mata, R.6
-
2
-
-
0028043749
-
Antiplatelet Aggregation Principles of Dendrobium loddigesii
-
Chen, C.-C.; Wu, L.-G.; Ko, F.-N.; Teng, C.-M. Antiplatelet Aggregation Principles of Dendrobium loddigesii. J. Nat. Prod. 1994, 57, 1271-1274.
-
(1994)
J. Nat. Prod.
, vol.57
, pp. 1271-1274
-
-
Chen, C.-C.1
Wu, L.-G.2
Ko, F.-N.3
Teng, C.-M.4
-
3
-
-
0032858362
-
Moscatilin from Dendrobium nobile, a Naturally Occurring Bibenzyl Compound with Potential Antimutagenic Activity
-
Miyazawa, M.; Shimamura, H.; Nakamura, S.; Sugiura, W.; Kosaka, H.; Kameoka, H. Moscatilin from Dendrobium nobile, a Naturally Occurring Bibenzyl Compound with Potential Antimutagenic Activity. J. Agric. Food Chem. 1999, 47, 2163-2167.
-
(1999)
J. Agric. Food Chem.
, vol.47
, pp. 2163-2167
-
-
Miyazawa, M.1
Shimamura, H.2
Nakamura, S.3
Sugiura, W.4
Kosaka, H.5
Kameoka, H.6
-
4
-
-
33745962138
-
Therapeutic Potential of Resveratrol: The In Vivo Evidence
-
Baur, J. A.; Sinclair, D. A. Therapeutic Potential of Resveratrol: The In Vivo Evidence. Nat. Rev. Drug Discovery 2006, 5, 493-506.
-
(2006)
Nat. Rev. Drug Discovery
, vol.5
, pp. 493-506
-
-
Baur, J.A.1
Sinclair, D.A.2
-
5
-
-
33947239890
-
Couplings of Benzylic Halides Mediated by Titanocene Chloride: Synthesis of Bibenzyl Derivatives
-
Barrero, A. F.; Herrador, M. M.; Quílez del Moral, J. F.; Arteaga, P.; Akssira, M.; El Hanbali, F.; Arteaga, J. F.; Diéguez, H. R.; Sánchez, E. M. Couplings of Benzylic Halides Mediated by Titanocene Chloride: Synthesis of Bibenzyl Derivatives. J. Org. Chem. 2007, 72, 2251-2254.
-
(2007)
J. Org. Chem.
, vol.72
, pp. 2251-2254
-
-
Barrero, A.F.1
Herrador, M.M.2
Quílez Del Moral, J.F.3
Arteaga, P.4
Akssira, M.5
El Hanbali, F.6
Arteaga, J.F.7
Diéguez, H.R.8
Sánchez, E.M.9
-
6
-
-
84876711616
-
Benzyl Bispidine as an Efficient Replacement for (-)-Sparteine in Ring Opening Polymerisation
-
Todd, R.; Rubio, G.; Hall, D. J.; Tempelaar, S.; Dove, A. P. Benzyl Bispidine as an Efficient Replacement for (-)-Sparteine in Ring Opening Polymerisation. Chem. Sci. 2013, 4, 1092-1097.
-
(2013)
Chem. Sci.
, vol.4
, pp. 1092-1097
-
-
Todd, R.1
Rubio, G.2
Hall, D.J.3
Tempelaar, S.4
Dove, A.P.5
-
7
-
-
84900328948
-
The Role of 5f-Orbital Participation in Unexpected Inversion of the σ-Bond Metathesis Reactivity Trend of Triamidoamine Thorium(IV) and Uranium(IV) Alkyls
-
Gardner, B. M.; Cleaves, P. A.; Kefalidis, C. E.; Fang, J.; Maron, L.; Lewis, W.; Blake, A. J.; Liddle, S. T. The Role of 5f-Orbital Participation in Unexpected Inversion of the σ-Bond Metathesis Reactivity Trend of Triamidoamine Thorium(IV) and Uranium(IV) Alkyls. Chem. Sci. 2014, 5, 2489-2497.
-
(2014)
Chem. Sci.
, vol.5
, pp. 2489-2497
-
-
Gardner, B.M.1
Cleaves, P.A.2
Kefalidis, C.E.3
Fang, J.4
Maron, L.5
Lewis, W.6
Blake, A.J.7
Liddle, S.T.8
-
8
-
-
0034619314
-
Correlated Ab Initio Molecular Orbital (MP3, MP4) and Density Functional (PW91, MPW91) Studies on the Conformations of 1,2-Diphenylethane
-
Kurita, N.; Ivanov, P. M. Correlated Ab Initio Molecular Orbital (MP3, MP4) and Density Functional (PW91, MPW91) Studies on the Conformations of 1,2-Diphenylethane. J. Mol. Struct. 2000, 554, 183-190.
-
(2000)
J. Mol. Struct.
, vol.554
, pp. 183-190
-
-
Kurita, N.1
Ivanov, P.M.2
-
9
-
-
0030797658
-
The Torsional Energy Profile of 1,2-Diphenylethane: An Ab Initio Study
-
Ivanov, P. M. The Torsional Energy Profile of 1,2-Diphenylethane: An Ab Initio Study. J. Mol. Struct. 1997, 415, 179-186.
-
(1997)
J. Mol. Struct.
, vol.415
, pp. 179-186
-
-
Ivanov, P.M.1
-
10
-
-
0032506315
-
The Molecular Structure of 1,2-Diphenylethane as Determined by Gas-Phase Electron Diffraction
-
Shen, Q. The Molecular Structure of 1,2-Diphenylethane as Determined by Gas-Phase Electron Diffraction. J. Mol. Struct. 1998, 471, 57-61.
-
(1998)
J. Mol. Struct.
, vol.471
, pp. 57-61
-
-
Shen, Q.1
-
11
-
-
4243506595
-
Infrared and Raman Studies of Phenyl Substituted Ethanes
-
North, A. M.; Pethrick, R. A.; Wilson, A. D. Infrared and Raman Studies of Phenyl Substituted Ethanes. Spectrochim. Acta Part A Mol. Spectrosc. 1974, 30, 1317-1327.
-
(1974)
Spectrochim. Acta Part A Mol. Spectrosc.
, vol.30
, pp. 1317-1327
-
-
North, A.M.1
Pethrick, R.A.2
Wilson, A.D.3
-
12
-
-
2542433303
-
Vibrational Spectra, Conformational Equilibrium, and Ab Initio Calculations of 1,2-Diphenylethane
-
Horn, A.; Klaeboe, P.; Jordanov, B.; Nielsen, C. J.; Aleksa, V. Vibrational Spectra, Conformational Equilibrium, and Ab Initio Calculations of 1,2-Diphenylethane. J. Mol. Struct. 2004, 695-696, 77-94.
-
(2004)
J. Mol. Struct.
, vol.695-696
, pp. 77-94
-
-
Horn, A.1
Klaeboe, P.2
Jordanov, B.3
Nielsen, C.J.4
Aleksa, V.5
-
13
-
-
0001489997
-
The Laser Raman and Infrared Spectra of Crystalline Dibenzyl
-
Mathur, M. S.; Weir, N. A. The Laser Raman and Infrared Spectra of Crystalline Dibenzyl. J. Mol. Struct. 1972, 14, 303-311.
-
(1972)
J. Mol. Struct.
, vol.14
, pp. 303-311
-
-
Mathur, M.S.1
Weir, N.A.2
-
14
-
-
84907886307
-
Low-Energy Vibrational Spectra of Flexible Diphenyl Molecules: Biphenyl, Diphenylmethane, Bibenzyl, and 2-, 3-, and 4-Phenyltoluene
-
Martin-Drumel, M. A.; Pirali, O.; Falvo, C.; Parneix, P.; Gamboa, A.; Calvo, F.; Bréchignac, P. Low-Energy Vibrational Spectra of Flexible Diphenyl Molecules: Biphenyl, Diphenylmethane, Bibenzyl, and 2-, 3-, and 4-Phenyltoluene. Phys. Chem. Chem. Phys. 2014, 16, 22062-22072.
-
(2014)
Phys. Chem. Chem. Phys.
, vol.16
, pp. 22062-22072
-
-
Martin-Drumel, M.A.1
Pirali, O.2
Falvo, C.3
Parneix, P.4
Gamboa, A.5
Calvo, F.6
Bréchignac, P.7
-
15
-
-
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, 14108.
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 14108
-
-
Barone, V.1
-
16
-
-
0032495626
-
Identification and Treatment of Internal Rotation in Normal Mode Vibrational Analysis
-
Ayala, P. Y.; Schlegel, H. B. Identification and Treatment of Internal Rotation in Normal Mode Vibrational Analysis. J. Chem. Phys. 1998, 108, 2314.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 2314
-
-
Ayala, P.Y.1
Schlegel, H.B.2
-
17
-
-
0000464312
-
The Hindered Rotor Density-of-States Interpolation Function
-
McClurg, R. B.; Flagan, R. C.; Goddard, W. A., III The Hindered Rotor Density-of-States Interpolation Function. J. Chem. Phys. 1997, 106, 6675.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 6675
-
-
McClurg, R.B.1
Flagan, R.C.2
Goddard, W.A.3
-
18
-
-
84858312046
-
General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
-
Bloino, J.; Biczysko, M.; Barone, V. General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies. J. Chem. Theory Comput. 2012, 8, 1015-1036.
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1015-1036
-
-
Bloino, J.1
Biczysko, M.2
Barone, V.3
-
19
-
-
84891784492
-
Fully Anharmonic IR and Raman Spectra of Medium-Size Molecular Systems: Accuracy and Interpretation
-
Barone, V.; Biczysko, M.; Bloino, J. Fully Anharmonic IR and Raman Spectra of Medium-Size Molecular Systems: Accuracy and Interpretation. Phys. Chem. Chem. Phys. 2014, 16, 1759-1787.
-
(2014)
Phys. Chem. Chem. Phys.
, vol.16
, pp. 1759-1787
-
-
Barone, V.1
Biczysko, M.2
Bloino, J.3
-
20
-
-
84916629940
-
-
accessed Sept. 25, 2014
-
NIST Webbook: IR-Bibenzyl. http://webbook.nist.gov/cgi/cbook.cgi?ID=C103297&Units=SI&Mask=80#IR-Spec (accessed Sept. 25, 2014).
-
NIST Webbook: IR-Bibenzyl
-
-
-
21
-
-
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
-
22
-
-
84921750514
-
VMS
-
Licari, D.; Baiardi, A.; Biczysko, M.; Egidi, F.; Latouche, C.; Barone, V. VMS. J. Comput. Chem. DOI: 10.1002/jcc.23785.
-
J. Comput. Chem.
-
-
Licari, D.1
Baiardi, A.2
Biczysko, M.3
Egidi, F.4
Latouche, C.5
Barone, V.6
-
23
-
-
77952819729
-
-
Gaussian, Inc.: West Conshohocken, PA
-
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. R.; 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. R.; 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, O.; Foresman, J. B.; Ortiz, J. V; Cioslowski, J.; Fox, D. J. Gaussian09; Gaussian, Inc.: West Conshohocken, PA, 2014.
-
(2014)
Gaussian09
-
-
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.R.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, J.A.30
Peralta, J.R.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
Farkas, O.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
24
-
-
33751157732
-
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
-
Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields. J. Phys. Chem. 1994, 98, 11623-11627.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623-11627
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
25
-
-
0345491105
-
Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
-
Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. Phys. Rev. B 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
26
-
-
0000189651
-
Density-Functional Thermochemistry. III. The Role of Exact Exchange
-
Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange. J. Chem. Phys. 1993, 98, 5648-5652.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
27
-
-
0347170005
-
Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
-
Hehre, W. J.; Ditchfield, R.; Pople, J. A. Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules. J. Chem. Phys. 1972, 56, 2257-2261.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257-2261
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
28
-
-
31144454180
-
Semiempirical Hybrid Density Functional with Perturbative Second-Order Correlation
-
Grimme, S. Semiempirical Hybrid Density Functional with Perturbative Second-Order Correlation. J. Chem. Phys. 2006, 124, 034108.
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 034108
-
-
Grimme, S.1
-
29
-
-
0000949944
-
Analytic MP2 Frequencies without Fifth-Order Storage. Theory and Application to Bifurcated Hydrogen Bonds in the Water Hexamer
-
Head-Gordon, M.; Head-Gordon, T. Analytic MP2 Frequencies without Fifth-Order Storage. Theory and Application to Bifurcated Hydrogen Bonds in the Water Hexamer. Chem. Phys. Lett. 1994, 220, 122-128.
-
(1994)
Chem. Phys. Lett.
, vol.220
, pp. 122-128
-
-
Head-Gordon, M.1
Head-Gordon, T.2
-
30
-
-
0004214970
-
Semi-Direct Algorithms for the MP2 Energy and Gradient
-
Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Semi-Direct Algorithms for the MP2 Energy and Gradient. Chem. Phys. Lett. 1990, 166, 281-289.
-
(1990)
Chem. Phys. Lett.
, vol.166
, pp. 281-289
-
-
Frisch, M.J.1
Head-Gordon, M.2
Pople, J.A.3
-
31
-
-
0001006433
-
A Direct MP2 Gradient Method
-
Frisch, M. J.; Head-Gordon, M.; Pople, J. A. A Direct MP2 Gradient Method. Chem. Phys. Lett. 1990, 166, 275-280.
-
(1990)
Chem. Phys. Lett.
, vol.166
, pp. 275-280
-
-
Frisch, M.J.1
Head-Gordon, M.2
Pople, J.A.3
-
32
-
-
0002319063
-
Avoiding the Integral Storage Bottleneck in LCAO Calculations of Electron Correlation
-
Sæbø, S.; Almlöf, J. Avoiding the Integral Storage Bottleneck in LCAO Calculations of Electron Correlation. Chem. Phys. Lett. 1989, 154, 83-89.
-
(1989)
Chem. Phys. Lett.
, vol.154
, pp. 83-89
-
-
Sæbø, S.1
Almlöf, J.2
-
33
-
-
25044455217
-
MP2 Energy Evaluation by Direct Methods
-
Head-Gordon, M.; Pople, J. A.; Frisch, M. J. MP2 Energy Evaluation by Direct Methods. Chem. Phys. Lett. 1988, 153, 503-506.
-
(1988)
Chem. Phys. Lett.
, vol.153
, pp. 503-506
-
-
Head-Gordon, M.1
Pople, J.A.2
Frisch, M.J.3
-
34
-
-
0011682081
-
Quadratic Configuration Interaction. A General Technique for Determining Electron Correlation Energies
-
Pople, J. A.; Head-Gordon, M.; Raghavachari, K. Quadratic Configuration Interaction. A General Technique for Determining Electron Correlation Energies. J. Chem. Phys. 1987, 87, 5968.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 5968
-
-
Pople, J.A.1
Head-Gordon, M.2
Raghavachari, K.3
-
35
-
-
66749116050
-
Efficient Diffuse Basis Sets: Cc-pVxZ+ and maug-cc-pVxZ
-
Papajak, E.; Leverentz, H. R.; Zheng, J.; Truhlar, D. G. Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ. J. Chem. Theory Comput. 2009, 5, 1197-1202.
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 1197-1202
-
-
Papajak, E.1
Leverentz, H.R.2
Zheng, J.3
Truhlar, D.G.4
-
36
-
-
33746614482
-
Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen
-
Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen. J. Chem. Phys. 1989, 90, 1007.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning, T.H.1
-
37
-
-
77951680464
-
A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
-
Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu. J. Chem. Phys. 2010, 132, 154104.
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
38
-
-
79951483006
-
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals - Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
-
Goerigk, L.; Grimme, S. Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals - Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions. J. Chem. Theory Comput. 2011, 7, 291-309.
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 291-309
-
-
Goerigk, L.1
Grimme, S.2
-
39
-
-
84872071307
-
Glycine Conformers: A Never-Ending Story?
-
Barone, V.; Biczysko, M.; Bloino, J.; Puzzarini, C. Glycine Conformers: A Never-Ending Story? Phys. Chem. Chem. Phys. 2013, 15, 1358-1363.
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 1358-1363
-
-
Barone, V.1
Biczysko, M.2
Bloino, J.3
Puzzarini, C.4
-
40
-
-
84961980477
-
Quantum Mechanical Continuum Solvation Models
-
Tomasi, J.; Mennucci, B.; Cammi, R. Quantum Mechanical Continuum Solvation Models. Chem. Rev. 2005, 105, 2999-3094.
-
(2005)
Chem. Rev.
, vol.105
, pp. 2999-3094
-
-
Tomasi, J.1
Mennucci, B.2
Cammi, R.3
-
41
-
-
84961981991
-
A New Definition of Cavities for the Computation of Solvation Free Energies by the Polarizable Continuum Model
-
Barone, V.; Cossi, M.; Tomasi, J. A New Definition of Cavities for the Computation of Solvation Free Energies by the Polarizable Continuum Model. J. Chem. Phys. 1997, 107, 3210.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3210
-
-
Barone, V.1
Cossi, M.2
Tomasi, J.3
-
42
-
-
84961986752
-
New Developments in the Polarizable Continuum Model for Quantum Mechanical and Classical Calculations on Molecules in Solution
-
Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. New Developments in the Polarizable Continuum Model for Quantum Mechanical and Classical Calculations on Molecules in Solution. J. Chem. Phys. 2002, 117, 43.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 43
-
-
Cossi, M.1
Scalmani, G.2
Rega, N.3
Barone, V.4
-
43
-
-
0001180319
-
The Central Bond Length in 1,2-Diphenylethanes
-
Harada, J.; Ogawa, K.; Tomoda, S. The Central Bond Length in 1,2-Diphenylethanes. J. Am. Chem. Soc. 1995, 117, 4476-4478.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 4476-4478
-
-
Harada, J.1
Ogawa, K.2
Tomoda, S.3
-
44
-
-
84899882169
-
Dispersion Corrected DFT Approaches for Anharmonic Vibrational Frequency Calculations: Nucleobases and Their Dimers
-
Fornaro, T.; Biczysko, M.; Monti, S.; Barone, V. Dispersion Corrected DFT Approaches for Anharmonic Vibrational Frequency Calculations: Nucleobases and Their Dimers. Phys. Chem. Chem. Phys. 2014, 16, 10112-10128.
-
(2014)
Phys. Chem. Chem. Phys.
, vol.16
, pp. 10112-10128
-
-
Fornaro, T.1
Biczysko, M.2
Monti, S.3
Barone, V.4
-
45
-
-
84916636307
-
-
accessed Sept. 25, 2014
-
NMR-C14H14, http://www.sciencesoft.net/1,2-diphenylethane/index.html (accessed Sept. 25, 2014).
-
NMR-C14H14
-
-
-
46
-
-
0000496681
-
Comparison of the Performance of Local, Gradient-Corrected, and Hybrid Density Functional Models in Predicting Infrared Intensities
-
Halls, M. D.; Schlegel, H. B. Comparison of the Performance of Local, Gradient-Corrected, and Hybrid Density Functional Models in Predicting Infrared Intensities. J. Chem. Phys. 1998, 109.
-
(1998)
J. Chem. Phys.
, vol.109
-
-
Halls, M.D.1
Schlegel, H.B.2
-
47
-
-
0001653116
-
Comparison Study of the Prediction of Raman Intensities Using Electronic Structure Methods
-
Halls, M. D.; Schlegel, H. B. Comparison Study of the Prediction of Raman Intensities Using Electronic Structure Methods. J. Chem. Phys. 1999, 111.
-
(1999)
J. Chem. Phys.
, vol.111
-
-
Halls, M.D.1
Schlegel, H.B.2
-
48
-
-
0037034397
-
High Level Ab Initio Quantum Mechanical Predictions of Infrared Intensities
-
Galabov, B.; Yamaguchi, Y.; Remington, R. B.; Schaefer, H. F. High Level Ab Initio Quantum Mechanical Predictions of Infrared Intensities. J. Phys. Chem. A 2002, 106, 819-832.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 819-832
-
-
Galabov, B.1
Yamaguchi, Y.2
Remington, R.B.3
Schaefer, H.F.4
-
49
-
-
33847599187
-
The Balance between Theoretical Method and Basis Set Quality: A Systematic Study of Equilibrium Geometries, Dipole Moments, Harmonic Vibrational Frequencies, and Infrared Intensities
-
Thomas, J. R.; DeLeeuw, B. J.; Vacek, G.; Crawford, T. D.; Yamaguchi, Y.; Schaefer, H. F. The Balance between Theoretical Method and Basis Set Quality: A Systematic Study of Equilibrium Geometries, Dipole Moments, Harmonic Vibrational Frequencies, and Infrared Intensities. J. Chem. Phys. 1993, 99.
-
(1993)
J. Chem. Phys.
, vol.99
-
-
Thomas, J.R.1
DeLeeuw, B.J.2
Vacek, G.3
Crawford, T.D.4
Yamaguchi, Y.5
Schaefer, H.F.6
-
50
-
-
80053965926
-
Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities
-
Cheeseman, J. R.; Frisch, M. J. Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities. J. Chem. Theory Comput. 2011, 7, 3323-3334.
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 3323-3334
-
-
Cheeseman, J.R.1
Frisch, M.J.2
-
51
-
-
84907974148
-
High Accuracy Vibrational Computations for Transition Metal Complexes Including Anharmonic Corrections: Ferrocene, Ruthenocene, and Osmocene as Test Cases
-
Latouche, C.; Palazzetti, F.; Skouteris, D.; Barone, V. High Accuracy Vibrational Computations for Transition Metal Complexes Including Anharmonic Corrections: Ferrocene, Ruthenocene, and Osmocene as Test Cases. J. Chem. Theory Comput. 2014, 10, 4565-4573.
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 4565-4573
-
-
Latouche, C.1
Palazzetti, F.2
Skouteris, D.3
Barone, V.4
|