-
1
-
-
84864685079
-
Metal Oxide Nanoparticle Mediated Enhanced Raman Scattering and Its Use in Direct Monitoring of Interfacial Chemical Reactions
-
Li, L.; Hutter, T.; Finnemore, A. S.; Huang, F. M.; Baumberg, J. J.; Elliott, S. R.; Steiner, U.; Mahajan, S. Metal Oxide Nanoparticle Mediated Enhanced Raman Scattering and Its Use in Direct Monitoring of Interfacial Chemical Reactions Nano Lett. 2012, 12, 4242-4246
-
(2012)
Nano Lett.
, vol.12
, pp. 4242-4246
-
-
Li, L.1
Hutter, T.2
Finnemore, A.S.3
Huang, F.M.4
Baumberg, J.J.5
Elliott, S.R.6
Steiner, U.7
Mahajan, S.8
-
2
-
-
84857868375
-
SERS: Materials, Applications, and the Future
-
Sharma, B.; Frontiera, R. R.; Henry, A.-I.; Ringe, E.; Van Duyne, R. P. SERS: Materials, Applications, and the Future Mater. Today 2012, 15, 16-25
-
(2012)
Mater. Today
, vol.15
, pp. 16-25
-
-
Sharma, B.1
Frontiera, R.R.2
Henry, A.-I.3
Ringe, E.4
Van Duyne, R.P.5
-
3
-
-
84862646339
-
Diagnostic Applications of Raman Spectroscopy
-
Tu, Q.; Chang, C. Diagnostic Applications of Raman Spectroscopy Nanomed.: Nanotechnol., Biol. Med. 2012, 8, 545-558
-
(2012)
Nanomed.: Nanotechnol., Biol. Med.
, vol.8
, pp. 545-558
-
-
Tu, Q.1
Chang, C.2
-
4
-
-
84871675581
-
Surface-Enhanced Raman Spectroscopy at Single-Molecule Scale and Its Implications in Biology
-
Wang, Y.; Irudayaraj, J. Surface-Enhanced Raman Spectroscopy at Single-Molecule Scale and Its Implications in Biology Phil. Trans. R. Soc. B 2013, 368, 20120026
-
(2013)
Phil. Trans. R. Soc. B
, vol.368
, pp. 20120026
-
-
Wang, Y.1
Irudayaraj, J.2
-
5
-
-
77958051348
-
Surface-Enhanced Raman Spectroscopy (SERS) for Environmental Analyses
-
Halvorson, R. A.; Vikesland, P. J. Surface-Enhanced Raman Spectroscopy (SERS) for Environmental Analyses Environ. Sci. Technol. 2010, 44, 7749-7755
-
(2010)
Environ. Sci. Technol.
, vol.44
, pp. 7749-7755
-
-
Halvorson, R.A.1
Vikesland, P.J.2
-
6
-
-
67649200157
-
A Unified View of Surface-Enhanced Raman Scattering
-
Lombardi, J. R.; Birke, R. L. A Unified View of Surface-Enhanced Raman Scattering Acc. Chem. Res. 2009, 42, 734-742
-
(2009)
Acc. Chem. Res.
, vol.42
, pp. 734-742
-
-
Lombardi, J.R.1
Birke, R.L.2
-
7
-
-
45149105081
-
A Unified Approach to Surface-Enhanced Raman Spectroscopy
-
Lombardi, J. R.; Birke, R. L. A Unified Approach to Surface-Enhanced Raman Spectroscopy J. Phys. Chem. C 2008, 112, 5605-5617
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 5605-5617
-
-
Lombardi, J.R.1
Birke, R.L.2
-
8
-
-
36549072428
-
ZnO Nanoparticle Size-Dependent Excitation of Surface Raman Signal from Adsorbed Molecules: Observation of a Charge-Transfer Resonance
-
Sun, Z.; Zhao, B.; Lombardi, J. R. ZnO Nanoparticle Size-Dependent Excitation of Surface Raman Signal from Adsorbed Molecules: Observation of a Charge-Transfer Resonance Appl. Phys. Lett. 2007, 91, 221106
-
(2007)
Appl. Phys. Lett.
, vol.91
, pp. 221106
-
-
Sun, Z.1
Zhao, B.2
Lombardi, J.R.3
-
9
-
-
2942533985
-
Observation of Molecules Adsorbed on III-V Semiconductor Quantum Dots by Surface-Enhanced Raman Scattering
-
Quagliano, L. G. Observation of Molecules Adsorbed on III-V Semiconductor Quantum Dots by Surface-Enhanced Raman Scattering J. Am. Chem. Soc. 2004, 126, 7393-7398
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 7393-7398
-
-
Quagliano, L.G.1
-
10
-
-
70149093892
-
2 Hybrid Composites)
-
2 Hybrid Composites) J. Am. Chem. Soc. 2009, 131, 6040-6041
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 6040-6041
-
-
Musumeci, A.1
Gosztola, D.2
Schiller, T.3
Dimitrijevic, N.M.4
Mujica, V.5
Martin, D.6
Rajh, T.7
-
11
-
-
78751657688
-
Utilizing Chemical Raman Enhancement: A Route for Metal Oxide Support-Based Biodetection
-
Hurst, S. J.; Fry, H. C.; Gosztola, D. J.; Rajh, T. Utilizing Chemical Raman Enhancement: A Route for Metal Oxide Support-Based Biodetection J. Phys. Chem. C 2011, 115, 620-630
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 620-630
-
-
Hurst, S.J.1
Fry, H.C.2
Gosztola, D.J.3
Rajh, T.4
-
14
-
-
79955892763
-
Surface-Enhanced Raman Scattering on Semiconducting Oxide Nanoparticles: Oxide Nature, Size, Solvent, and pH Effects
-
Tarakeshwar, P.; Finkelstein-Shapiro, D.; Hurst, S. J.; Rajh, T.; Mujica, V. Surface-Enhanced Raman Scattering on Semiconducting Oxide Nanoparticles: Oxide Nature, Size, Solvent, and pH Effects J. Phys. Chem. C 2011, 115, 8994-9004
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 8994-9004
-
-
Tarakeshwar, P.1
Finkelstein-Shapiro, D.2
Hurst, S.J.3
Rajh, T.4
Mujica, V.5
-
15
-
-
7944238011
-
Resonance Raman Intensities and Charge-Transfer Reorganization Energies
-
Myers, A. B. Resonance Raman Intensities and Charge-Transfer Reorganization Energies Chem. Rev. 1996, 96, 911-926
-
(1996)
Chem. Rev.
, vol.96
, pp. 911-926
-
-
Myers, A.B.1
-
16
-
-
0035253266
-
Visualizing Raman and Raman Optical Activity Generation in Polyatomic Molecules
-
Hug, W. Visualizing Raman and Raman Optical Activity Generation in Polyatomic Molecules Chem. Phys. 2001, 264, 53-69
-
(2001)
Chem. Phys.
, vol.264
, pp. 53-69
-
-
Hug, W.1
-
17
-
-
80855156883
-
QTAIM investigation of the Electronic Structure and Large Raman Scattering Intensity of Bicyclo-[1.1.1]-pentane
-
Dawes, R.; Dwyer, J. R.; Qu, W.; Gough, K. M. QTAIM investigation of the Electronic Structure and Large Raman Scattering Intensity of Bicyclo-[1.1.1]-pentane J. Phys. Chem. A 2011, 115, 13149-13157
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 13149-13157
-
-
Dawes, R.1
Dwyer, J.R.2
Qu, W.3
Gough, K.M.4
-
18
-
-
33745728312
-
Energy, Charge, and Spin Transport in Molecules and Self-Assembled Nanostructures Inspired by Photosynthesis
-
Wasielewski, M. R. Energy, Charge, and Spin Transport in Molecules and Self-Assembled Nanostructures Inspired by Photosynthesis J. Org. Chem. 2006, 71, 5051-5066
-
(2006)
J. Org. Chem.
, vol.71
, pp. 5051-5066
-
-
Wasielewski, M.R.1
-
19
-
-
0034772587
-
Using Resonance Raman Spectroscopy to Examine Vibrational Barriers to Electron Transfer and Electronic Delocalization
-
Hupp, J. T.; Williams, R. D. Using Resonance Raman Spectroscopy To Examine Vibrational Barriers to Electron Transfer and Electronic Delocalization Acc. Chem. Res. 2001, 34, 808-817
-
(2001)
Acc. Chem. Res.
, vol.34
, pp. 808-817
-
-
Hupp, J.T.1
Williams, R.D.2
-
20
-
-
53849112656
-
New Architectures for Dye-Sensitized Solar Cells
-
Martinson, A. B. F.; Hamann, T. W.; Pellin, M. J.; Hupp, J. T. New Architectures for Dye-Sensitized Solar Cells Chem.-Eur. J. 2008, 14, 4458-4467
-
(2008)
Chem. - Eur. J.
, vol.14
, pp. 4458-4467
-
-
Martinson, A.B.F.1
Hamann, T.W.2
Pellin, M.J.3
Hupp, J.T.4
-
21
-
-
84865992197
-
Vibrational Dynamics of a Perylene-Perylenediimide Donor-Acceptor Dyad Probed with Femtosecond Stimulated Raman Spectroscopy
-
Brown, K. E.; Veldkamp, B. S.; Co, D. T.; Wasielewski, M. R. Vibrational Dynamics of a Perylene-Perylenediimide Donor-Acceptor Dyad Probed with Femtosecond Stimulated Raman Spectroscopy J. Phys. Chem. Lett. 2012, 3, 2362-2366
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 2362-2366
-
-
Brown, K.E.1
Veldkamp, B.S.2
Co, D.T.3
Wasielewski, M.R.4
-
22
-
-
0033568722
-
Interfacial Charge-Transfer Pathways: Evidence for Marcus-Type Inverted Electron Transfer in Metal Oxide Semiconductor/Inorganic Dye Systems
-
Dang, X.; Hupp, J. T. Interfacial Charge-Transfer Pathways: Evidence for Marcus-Type Inverted Electron Transfer in Metal Oxide Semiconductor/Inorganic Dye Systems J. Am. Chem. Soc. 1999, 121, 8399-8400
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 8399-8400
-
-
Dang, X.1
Hupp, J.T.2
-
23
-
-
0032484764
-
A Conformational Study of the Influence of Vibrations on Conduction in Molecular Wires
-
Olson, M.; Mao, Y.; Windus, T.; Kemp, M.; Ratner, M.; Léon, N.; Mujica, V. A Conformational Study of the Influence of Vibrations on Conduction in Molecular Wires J. Phys. Chem. B 1998, 102, 941-947
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 941-947
-
-
Olson, M.1
Mao, Y.2
Windus, T.3
Kemp, M.4
Ratner, M.5
Léon, N.6
Mujica, V.7
-
24
-
-
84868091990
-
Analysis of State-Specific Vibrations Coupled to the Unidirectional Energy Transfer in Conjugated Dendrimers
-
Soler, M. A.; Roitberg, A. E.; Nelson, T.; Tretiak, S.; Fernandez-Alberti, S. Analysis of State-Specific Vibrations Coupled to the Unidirectional Energy Transfer in Conjugated Dendrimers J. Phys. Chem. A 2012, 116, 9802-9810
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 9802-9810
-
-
Soler, M.A.1
Roitberg, A.E.2
Nelson, T.3
Tretiak, S.4
Fernandez-Alberti, S.5
-
25
-
-
56549116140
-
Inelastic Electron Tunneling Spectroscopy
-
Reed, M. A. Inelastic Electron Tunneling Spectroscopy Mater. Today 2008, 11, 46-50
-
(2008)
Mater. Today
, vol.11
, pp. 46-50
-
-
Reed, M.A.1
-
26
-
-
34547555143
-
Understanding the Inelastic Electron-Tunneling Spectra of Alkanedithiols on Gold
-
Solomon, G. C.; Gagliardi, A.; Pecchia, A.; Frauenheim, T.; Carlo, A. D.; Reimers, J. R.; Hush, N. S. Understanding the Inelastic Electron-Tunneling Spectra of Alkanedithiols on Gold J. Chem. Phys. 2006, 124, 094704
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 094704
-
-
Solomon, G.C.1
Gagliardi, A.2
Pecchia, A.3
Frauenheim, T.4
Carlo, A.D.5
Reimers, J.R.6
Hush, N.S.7
-
27
-
-
33748302209
-
Molecular Transport Junctions: Propensity Rules for Inelastic Electron Tunneling Spectra
-
Troisi, A.; Ratner, M. A. Molecular Transport Junctions: Propensity Rules for Inelastic Electron Tunneling Spectra Nano Lett. 2006, 6, 1784-1788
-
(2006)
Nano Lett.
, vol.6
, pp. 1784-1788
-
-
Troisi, A.1
Ratner, M.A.2
-
28
-
-
34249730601
-
Vibronic Coupling in Semifluorinated Alkanethiol Junctions: Implications for Selection Rules in Inelastic Electron Tunneling Spectroscopy
-
Beebe, J. M.; Moore, H. J.; Lee, T. R.; Kushmerick, J. G. Vibronic Coupling in Semifluorinated Alkanethiol Junctions: Implications for Selection Rules in Inelastic Electron Tunneling Spectroscopy Nano Lett. 2007, 7, 1364-1368
-
(2007)
Nano Lett.
, vol.7
, pp. 1364-1368
-
-
Beebe, J.M.1
Moore, H.J.2
Lee, T.R.3
Kushmerick, J.G.4
-
29
-
-
35448999716
-
Tracing Electronic Pathways in Molecules by Using Inelastic Tunneling Spectroscopy
-
Troisi, A.; Beebe, J. M.; Picraux, L. B.; van Zee, R. D.; Stewart, D. R.; Ratner, M. A.; Kushmerick, J. G. Tracing Electronic Pathways in Molecules by Using Inelastic Tunneling Spectroscopy Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 14255-14259
-
(2007)
Proc. Natl. Acad. Sci. U.S.A.
, vol.104
, pp. 14255-14259
-
-
Troisi, A.1
Beebe, J.M.2
Picraux, L.B.3
Van Zee, R.D.4
Stewart, D.R.5
Ratner, M.A.6
Kushmerick, J.G.7
-
30
-
-
77954747524
-
First-Principles Study for Detection of Inelastic Electron Transport in Molecular Junctions by Internal Substitution
-
Nakamura, H. First-Principles Study for Detection of Inelastic Electron Transport in Molecular Junctions by Internal Substitution J. Phys. Chem. C 2010, 114, 12280-12289
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 12280-12289
-
-
Nakamura, H.1
-
31
-
-
77249105001
-
Inelastic Tunneling Spectroscopy of Alkanethiol Molecules: High-Resolution Spectroscopy and Theoretical Simulations
-
Okabayashi, N.; Paulsson, M.; Ueba, H.; Konda, Y.; Komeda, T. Inelastic Tunneling Spectroscopy of Alkanethiol Molecules: High-Resolution Spectroscopy and Theoretical Simulations Phys. Rev. Lett. 2010, 104, 077801
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 077801
-
-
Okabayashi, N.1
Paulsson, M.2
Ueba, H.3
Konda, Y.4
Komeda, T.5
-
32
-
-
84873465718
-
2 Preactivation in Photoinduced Reduction via Surface Functionalization of TiO2 Nanoparticles
-
2 Preactivation in Photoinduced Reduction via Surface Functionalization of TiO2 Nanoparticles J. Phys. Chem. Lett. 2013, 4, 475-479
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 475-479
-
-
Finkelstein-Shapiro, D.1
Petrosko, S.H.2
Dimitrijevic, N.M.3
Gosztola, D.4
Gray, K.A.5
Rajh, T.6
Tarakeshwar, P.7
Mujica, V.8
-
33
-
-
70450206724
-
-
revision A.1; 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.; Keith, T.; 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, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision A.1; 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
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
Keith, T.38
Kobayashi, R.39
Normand, J.40
Raghavachari, K.41
Rendell, A.42
Burant, J.C.43
Iyengar, S.S.44
Tomasi, J.45
Cossi, M.46
Rega, N.47
Millam, J.M.48
Klene, M.49
Knox, J.E.50
Cross, J.B.51
Bakken, V.52
Adamo, C.53
Jaramillo, J.54
Gomperts, R.55
Stratmann, R.E.56
Yazyev, O.57
Austin, A.J.58
Cammi, R.59
Pomelli, C.60
Ochterski, J.W.61
Martin, R.L.62
Morokuma, K.63
Zakrzewski, V.G.64
Voth, G.A.65
Salvador, P.66
Dannenberg, J.J.67
Dapprich, S.68
Daniels, A.D.69
Farkas, Ö.70
Foresman, J.B.71
Ortiz, J.V.72
Cioslowski, J.73
Fox, D.J.74
more..
-
34
-
-
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
-
35
-
-
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
-
36
-
-
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
-
37
-
-
33748545144
-
The Effect of d -Functions on Molecular Orbital Energies for Hydrocarbons
-
Hariharan, P. C.; Pople, J. A. The Effect of d -Functions on Molecular Orbital Energies for Hydrocarbons Theor. Chim. Acta 1973, 28, 213-222
-
(1973)
Theor. Chim. Acta
, vol.28
, pp. 213-222
-
-
Hariharan, P.C.1
Pople, J.A.2
-
38
-
-
33645949559
-
Self-Consistent Molecular Orbital Methods. XXIII. A Polarization Type Basis Set for Second-Row Elements
-
Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; Defrees, D. J.; Pople, J. A. Self-Consistent Molecular Orbital Methods. XXIII. A Polarization Type Basis Set for Second-Row Elements J. Chem. Phys. 1982, 77, 3654-3665
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 3654-3665
-
-
Francl, M.M.1
Pietro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
Defrees, D.J.6
Pople, J.A.7
-
39
-
-
0001508425
-
6-31G* Basis Set for Atoms K through Zn
-
Rassolov, V.; Pople, J. A.; Ratner, M. A.; Windus, T. L. 6-31G* Basis Set for Atoms K through Zn J. Chem. Phys. 1998, 109, 1223-1229
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 1223-1229
-
-
Rassolov, V.1
Pople, J.A.2
Ratner, M.A.3
Windus, T.L.4
-
40
-
-
35448937584
-
Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements
-
Steward, J. J. P. Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements J. Mol. Model. 2007, 13, 1173-1213
-
(2007)
J. Mol. Model.
, vol.13
, pp. 1173-1213
-
-
Steward, J.J.P.1
-
42
-
-
0000227849
-
Distributed Polarizabilities Using the Topological Theory of Atoms in Molecules
-
Angyan, J. G.; Jansen, G.; Loos, M.; Hättig, C.; Heß, B. A. Distributed Polarizabilities Using the Topological Theory of Atoms in Molecules Chem. Phys. Lett. 1994, 219, 267-273
-
(1994)
Chem. Phys. Lett.
, vol.219
, pp. 267-273
-
-
Angyan, J.G.1
Jansen, G.2
Loos, M.3
Hättig, C.4
Heß, B.A.5
-
43
-
-
0035826588
-
Distributed Polarizability of the Water Dimer: Field-Induced Charge Transfer along the Hydrogen Bond
-
Panhuis, M. I. H.; Popelier, P. L. A.; Munn, R. W.; Angyan, J. G. Distributed Polarizability of the Water Dimer: Field-Induced Charge Transfer along the Hydrogen Bond J. Chem. Phys. 2001, 114, 7951-7961
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 7951-7961
-
-
Panhuis, M.I.H.1
Popelier, P.L.A.2
Munn, R.W.3
Angyan, J.G.4
-
44
-
-
3142718360
-
Distributed Polarizability Analysis for para -Nitroaniline and meta -Nitroaniline: Functional Group and Charge-Transfer Contributions
-
Panhuis, M. I. H.; Munn, R. W.; Popelier, P. L. A. Distributed Polarizability Analysis for para -Nitroaniline and meta -Nitroaniline: Functional Group and Charge-Transfer Contributions J. Chem. Phys. 2004, 120, 11479-11486
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 11479-11486
-
-
Panhuis, M.I.H.1
Munn, R.W.2
Popelier, P.L.A.3
-
45
-
-
0001553329
-
Bonded Atom Fragments for Describing Molecular Charge Densities
-
Hirshfeld, F. L. Bonded Atom Fragments for Describing Molecular Charge Densities Theor. Chim. Acta 1977, 44, 129-138
-
(1977)
Theor. Chim. Acta
, vol.44
, pp. 129-138
-
-
Hirshfeld, F.L.1
-
46
-
-
37149043194
-
The Use of Atomic Intrinsic Polarizabilities in the Evaluation of the Dispersion Energy
-
Olasz, A.; Vanommeslaeghe, K.; Krishtal, A.; Veszprémi, T.; Alsenoy, C. V.; Geerlings, P. The Use of Atomic Intrinsic Polarizabilities in the Evaluation of the Dispersion Energy J. Chem. Phys. 2007, 127, 224105
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 224105
-
-
Olasz, A.1
Vanommeslaeghe, K.2
Krishtal, A.3
Veszprémi, T.4
Alsenoy, C.V.5
Geerlings, P.6
-
47
-
-
84877739462
-
Reduced and Quenched Polarizabilities of Interior Atoms in Molecules
-
Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. Reduced and Quenched Polarizabilities of Interior Atoms in Molecules Chem. Sci. 2013, 4, 2349-2356
-
(2013)
Chem. Sci.
, vol.4
, pp. 2349-2356
-
-
Marenich, A.V.1
Cramer, C.J.2
Truhlar, D.G.3
-
48
-
-
16444378435
-
On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals
-
Löwdin, P.-O. On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals J. Chem. Phys. 1950, 18, 365-375
-
(1950)
J. Chem. Phys.
, vol.18
, pp. 365-375
-
-
Löwdin, P.-O.1
-
49
-
-
4644298111
-
Local Properties of Quantum Chemical Systems: The LoProp Approach
-
Gagliardi, L.; Lindh, R.; Karlström, G. Local Properties of Quantum Chemical Systems: The LoProp Approach J. Chem. Phys. 2004, 121, 4494-4500
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 4494-4500
-
-
Gagliardi, L.1
Lindh, R.2
Karlström, G.3
-
50
-
-
30744466141
-
Distributed Polarizabilities Obtained Using a Constrained Density-Fitting Algorithm
-
Misquitta, A. J.; Stone, A. J. Distributed Polarizabilities Obtained Using a Constrained Density-Fitting Algorithm J. Chem. Phys. 2006, 124, 024111
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 024111
-
-
Misquitta, A.J.1
Stone, A.J.2
-
51
-
-
36048939713
-
First-Principles Calculation of Local Atomic Polarizabilities
-
Lillestolen, T.; Wheatley, R. J. First-Principles Calculation of Local Atomic Polarizabilities J. Phys. Chem. A 2007, 111, 11141-11146
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 11141-11146
-
-
Lillestolen, T.1
Wheatley, R.J.2
-
52
-
-
37249087179
-
Site-Specific Analysis of Dielectric Properties of Finite Systems
-
Jackson, K.; Yang, M.; Jellinek, J. Site-Specific Analysis of Dielectric Properties of Finite Systems J. Phys. Chem. C. 2007, 111, 17952-17960
-
(2007)
J. Phys. Chem. C.
, vol.111
, pp. 17952-17960
-
-
Jackson, K.1
Yang, M.2
Jellinek, J.3
-
53
-
-
0037171091
-
The SIESTA Method for ab Initio Order- N Materials Simulation
-
Soler, J. M.; Artacho, E. M.; Gale, J. D.; Garcia, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. The SIESTA Method for ab Initio Order- N Materials Simulation J. Phys.: Condens. Matter. 2002, 14, 2745-2779
-
(2002)
J. Phys.: Condens. Matter.
, vol.14
, pp. 2745-2779
-
-
Soler, J.M.1
Artacho, E.M.2
Gale, J.D.3
Garcia, A.4
Junquera, J.5
Ordejón, P.6
Sánchez-Portal, D.7
-
54
-
-
0000216412
-
Spatial Variation of Currents and Fields Due to Localized Scatterers in Metallic Conduction
-
Landauer, R. Spatial Variation of Currents and Fields Due to Localized Scatterers in Metallic Conduction IBM J. Res. Dev. 1957, 1, 223-231
-
(1957)
IBM J. Res. Dev.
, vol.1
, pp. 223-231
-
-
Landauer, R.1
-
55
-
-
33749406012
-
Four-Terminal Phase-Coherent Conductance
-
Buttiker, M. Four-Terminal Phase-Coherent Conductance Phys. Rev. Lett. 1986, 57, 1761-1764
-
(1986)
Phys. Rev. Lett.
, vol.57
, pp. 1761-1764
-
-
Buttiker, M.1
-
57
-
-
0037449894
-
2(110)
-
2(110) Phys. Rev. Lett. 2003, 90, 026101
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 026101
-
-
Wahlström, E.1
Lopez, N.2
Schaub, R.3
Thostrup, P.4
Rønnau, A.5
Africh, C.6
Lægsgaard, E.7
Nørskov, J.K.8
Besenbacher, F.9
-
59
-
-
0141850048
-
Keldysh-Green Function Formalism for Current Profiles in Mesoscopic Systems
-
Cresti, A.; Farchioni, R.; Grosso, G.; Parravicini, G. P. Keldysh-Green Function Formalism for Current Profiles in Mesoscopic Systems Phys. Rev. B 2003, 68, 075306
-
(2003)
Phys. Rev. B
, vol.68
, pp. 075306
-
-
Cresti, A.1
Farchioni, R.2
Grosso, G.3
Parravicini, G.P.4
-
60
-
-
29744465829
-
Modeling Inelastic Phonon Scattering in Atomic- and Molecular-Wire Junctions
-
Paulsson, M.; Frederiksen, T.; Brandbyge, M. Modeling Inelastic Phonon Scattering in Atomic- and Molecular-Wire Junctions Phys. Rev. B 2005, 72, 201101
-
(2005)
Phys. Rev. B
, vol.72
, pp. 201101
-
-
Paulsson, M.1
Frederiksen, T.2
Brandbyge, M.3
-
61
-
-
34347326120
-
Inelastic Transport Theory from First Principles: Methodology and Application to Nanoscale Devices
-
Frederiksen, T.; Paulsson, M.; Brandbyge, M.; Jauho, A.-P. Inelastic Transport Theory from First Principles: Methodology and Application to Nanoscale Devices Phys. Rev. B 2007, 75, 205413
-
(2007)
Phys. Rev. B
, vol.75
, pp. 205413
-
-
Frederiksen, T.1
Paulsson, M.2
Brandbyge, M.3
Jauho, A.-P.4
-
62
-
-
84894569185
-
-
INELASTICA software is freely (accessed February 2014)
-
INELASTICA software is freely available at http://inelastica.sourceforge. net/ (accessed February 2014).
-
-
-
-
64
-
-
84862214899
-
Nitro Group as a New Anchoring Group for Organic Dyes in Dye-Sensitized Solar Cells
-
Cong, J.; Yang, X.; Liu, J.; Zhao, J.; Hao, Y.; Wang, Y.; Sun, L. Nitro Group as a New Anchoring Group for Organic Dyes in Dye-Sensitized Solar Cells Chem. Commun. 2012, 48, 6663-6665
-
(2012)
Chem. Commun.
, vol.48
, pp. 6663-6665
-
-
Cong, J.1
Yang, X.2
Liu, J.3
Zhao, J.4
Hao, Y.5
Wang, Y.6
Sun, L.7
-
65
-
-
63049103117
-
Effect of Anchoring Group on Electron Injection and Recombination Dynamics in Organic Dye-Sensitized Solar Cells
-
Wiberg, J.; Marinado, T.; Hagberg, D. P.; Sun, L.; Hagfeldt, A.; Albinsson, B. Effect of Anchoring Group on Electron Injection and Recombination Dynamics in Organic Dye-Sensitized Solar Cells J. Phys. Chem. C 2009, 113, 3881-3886
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 3881-3886
-
-
Wiberg, J.1
Marinado, T.2
Hagberg, D.P.3
Sun, L.4
Hagfeldt, A.5
Albinsson, B.6
-
66
-
-
84861864730
-
What is the Best Anchoring Group for a Dye in a Dye-Sensitized Solar Cell?
-
Ambrosio, F.; Marsinovich, N.; Troisi, A. What is the Best Anchoring Group for a Dye in a Dye-Sensitized Solar Cell? J. Phys. Chem. Lett. 2012, 3, 1531-1535
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 1531-1535
-
-
Ambrosio, F.1
Marsinovich, N.2
Troisi, A.3
-
67
-
-
84884331831
-
2 in Photoelectrochemical Cells
-
2 in Photoelectrochemical Cells Phys. Chem. Chem. Phys. 2013, 15, 16605-14
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 16605-16614
-
-
Brennan, B.J.1
Portolés, N.J.L.2
Liddell, P.A.3
Moore, T.A.4
Moore, A.L.5
Gust, D.6
-
68
-
-
79952807284
-
Enhanced Raman Spectroscopy of Nanostructured Semiconductor Phonon Modes
-
Ma, S.; Livingstone, R.; Zhao, B.; Lombardi, J. R. Enhanced Raman Spectroscopy of Nanostructured Semiconductor Phonon Modes J. Phys. Chem. Lett. 2011, 2, 671-674
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 671-674
-
-
Ma, S.1
Livingstone, R.2
Zhao, B.3
Lombardi, J.R.4
-
69
-
-
84886707430
-
Conductance through Carbosilane Cage Compounds: A Computational Investigation
-
LöfaÌŠs, H.; Emanuelsson, R.; Ahuja, R.; Grigoriev, A.; Ottosson, H. Conductance through Carbosilane Cage Compounds: A Computational Investigation J. Phys. Chem. C 2013, 117, 21692-21699
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 21692-21699
-
-
Löfaìšs, H.1
Emanuelsson, R.2
Ahuja, R.3
Grigoriev, A.4
Ottosson, H.5
-
70
-
-
0035967354
-
A Relationship between Electron-Transfer Rates and Molecular Conduction
-
Nitzan, A. A Relationship between Electron-Transfer Rates and Molecular Conduction J. Phys. Chem. A 2001, 105, 2677-2679
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 2677-2679
-
-
Nitzan, A.1
-
71
-
-
0035282422
-
Current-Voltage Characteristics of Tunneling Molecular Junctions for Off-Resonance Injection
-
Mujica, V.; Ratner, M. A. Current-Voltage Characteristics of Tunneling Molecular Junctions for Off-Resonance Injection Chem. Phys. 2001, 264, 365-370
-
(2001)
Chem. Phys.
, vol.264
, pp. 365-370
-
-
Mujica, V.1
Ratner, M.A.2
-
72
-
-
33751553935
-
Bridge-Assisted Electron Transfer: Effective Electronic Coupling
-
Ratner, M. A. Bridge-Assisted Electron Transfer: Effective Electronic Coupling J. Phys. Chem. 1990, 94, 4877-4883
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 4877-4883
-
-
Ratner, M.A.1
-
73
-
-
0011692778
-
Effective Coupling in Bridged Electron Transfer Molecules: Computational Formulation and Examples
-
Evenson, J. W.; Karplus, M. Effective Coupling in Bridged Electron Transfer Molecules: Computational Formulation and Examples J. Chem. Phys. 1992, 96, 5272-5278
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 5272-5278
-
-
Evenson, J.W.1
Karplus, M.2
|