-
1
-
-
33748541343
-
Application of Density Functional Theory for Studies of Excited States and Phosphorescence of Platinum(II) Acetylides
-
Minaev, B.; Jansson, E.; Lindgren, M. Application of Density Functional Theory for Studies of Excited States and Phosphorescence of Platinum(II) Acetylides J. Chem. Phys. 2006, 125 094306
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 094306
-
-
Minaev, B.1
Jansson, E.2
Lindgren, M.3
-
2
-
-
84891753608
-
Principles of Phosphorescent Organic Light Emitting Devices
-
Minaev, B.; Baryshnikov, G.; Agren, H. Principles of Phosphorescent Organic Light Emitting Devices Phys. Chem. Chem. Phys. 2014, 16, 1719-1758
-
(2014)
Phys. Chem. Chem. Phys.
, vol.16
, pp. 1719-1758
-
-
Minaev, B.1
Baryshnikov, G.2
Agren, H.3
-
3
-
-
0037187095
-
Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory
-
Hay, P. J. Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory J. Phys. Chem. A 2002, 106, 1634-1641
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 1634-1641
-
-
Hay, P.J.1
-
4
-
-
33947228297
-
Time-Dependent Density Functional Calculations of Phosphorescence Parameters for fac-Tris(2-phenylpyridine) Iridium
-
Jansson, E.; Minaev, B.; Schrader, S.; Ågren, H. Time-Dependent Density Functional Calculations of Phosphorescence Parameters for fac-Tris(2-phenylpyridine) Iridium Chem. Phys. 2007, 333, 157-167
-
(2007)
Chem. Phys.
, vol.333
, pp. 157-167
-
-
Jansson, E.1
Minaev, B.2
Schrader, S.3
Ågren, H.4
-
5
-
-
22944470655
-
Environmental and Industrial Optosensing with Tailored Luminescent Ru(II) Polypyridyl Complexes
-
Orellana, G.; García-Fresnadillo, D. Environmental and Industrial Optosensing with Tailored Luminescent Ru(II) Polypyridyl Complexes Springer Ser. Chem. Sens. Biosens. 2004, 1, 309-357
-
(2004)
Springer Ser. Chem. Sens. Biosens.
, vol.1
, pp. 309-357
-
-
Orellana, G.1
García-Fresnadillo, D.2
-
6
-
-
84890911325
-
Highly Efficient Dye-Sensitized Solar Cells Based on Panchromatic Ruthenium Sensitizers with Quinolinylbipyridine Anchors
-
Chou, C.-C.; Hu, F.-C.; Yeh, H.-H.; Wu, H.-P.; Chi, Y.; Clifford, J. N.; Palomares, E.; Liu, S.-H.; Chou, P.-T.; Lee, G.-H. Highly Efficient Dye-Sensitized Solar Cells Based on Panchromatic Ruthenium Sensitizers with Quinolinylbipyridine Anchors Angew. Chem., Int. Ed. 2014, 53, 178-183
-
(2014)
Angew. Chem., Int. Ed.
, vol.53
, pp. 178-183
-
-
Chou, C.-C.1
Hu, F.-C.2
Yeh, H.-H.3
Wu, H.-P.4
Chi, Y.5
Clifford, J.N.6
Palomares, E.7
Liu, S.-H.8
Chou, P.-T.9
Lee, G.-H.10
-
7
-
-
84878221010
-
New Tunable Ruthenium Complex Dyes for TiO2 Solar Cells
-
Guimaraes, R. R.; Parussulo, A. L. A.; Toma, H. E.; Araki, K. New Tunable Ruthenium Complex Dyes for TiO2 Solar Cells Inorg. Chim. Acta 2013, 404, 23-28
-
(2013)
Inorg. Chim. Acta
, vol.404
, pp. 23-28
-
-
Guimaraes, R.R.1
Parussulo, A.L.A.2
Toma, H.E.3
Araki, K.4
-
8
-
-
84879688372
-
Wideband Dye-Sensitized Solar Cells Employing a Phosphine-Coordinated Ruthenium Sensitizer
-
Kinoshita, T.; Dy, J. T.; Uchida, S.; Kubo, T.; Segawa, H. Wideband Dye-Sensitized Solar Cells Employing a Phosphine-Coordinated Ruthenium Sensitizer Nat. Photonics 2013, 7, 535-539
-
(2013)
Nat. Photonics
, vol.7
, pp. 535-539
-
-
Kinoshita, T.1
Dy, J.T.2
Uchida, S.3
Kubo, T.4
Segawa, H.5
-
10
-
-
67651064996
-
Resonance Raman Studies of Bis(terpyridine)ruthenium(II) Amino Acid Esters and Diesters
-
Heinze, K.; Hempel, K.; Tschierlei, S.; Schmitt, M.; Popp, J.; Rau, S. Resonance Raman Studies of Bis(terpyridine)ruthenium(II) Amino Acid Esters and Diesters Eur. J. Inorg. Chem. 2009, 3119-3126
-
(2009)
Eur. J. Inorg. Chem.
, pp. 3119-3126
-
-
Heinze, K.1
Hempel, K.2
Tschierlei, S.3
Schmitt, M.4
Popp, J.5
Rau, S.6
-
11
-
-
0000107272
-
Synthesis and Photophysical Properties of Zeolite-Entrapped Bisterpyridine Ruthenium(II). Dramatic Consequences of Ligand-Field-State Destabilization
-
Bhuiyan, A. A.; Kincaid, J. R. Synthesis and Photophysical Properties of Zeolite-Entrapped Bisterpyridine Ruthenium(II). Dramatic Consequences of Ligand-Field-State Destabilization Inorg. Chem. 1998, 37, 2525-2530
-
(1998)
Inorg. Chem.
, vol.37
, pp. 2525-2530
-
-
Bhuiyan, A.A.1
Kincaid, J.R.2
-
12
-
-
84891751104
-
Density-Functional Study of Luminescence in Polypyridine Ruthenium Complexes
-
Muhavini Wawire, C.; Jouvenot, D.; Loiseau, F.; Baudin, P.; Liatard, S.; Njenga, L.; Kamau, G. N.; Casida, M. E. Density-Functional Study of Luminescence in Polypyridine Ruthenium Complexes J. Photochem. Photobiol., A 2013, 276, 8-15
-
(2013)
J. Photochem. Photobiol., A
, vol.276
, pp. 8-15
-
-
Muhavini Wawire, C.1
Jouvenot, D.2
Loiseau, F.3
Baudin, P.4
Liatard, S.5
Njenga, L.6
Kamau, G.N.7
Casida, M.E.8
-
13
-
-
0037426787
-
Reductive Electron Transfer Quenching of MLCT Excited States Bound to Nanostructured Metal Oxide Thin Films
-
Bergeron, B. V.; Meyer, G. J. Reductive Electron Transfer Quenching of MLCT Excited States Bound to Nanostructured Metal Oxide Thin Films J. Phys. Chem. B 2003, 107, 245-254
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 245-254
-
-
Bergeron, B.V.1
Meyer, G.J.2
-
14
-
-
84878627669
-
Distance Dependent Electron Transfer at TiO2 Interfaces Sensitized with Phenylene Ethynylene Bridged RuII-Isothiocyanate Compounds
-
Johansson, P. G.; Kopecky, A.; Galoppini, E.; Meyer, G. J. Distance Dependent Electron Transfer at TiO2 Interfaces Sensitized with Phenylene Ethynylene Bridged RuII-Isothiocyanate Compounds J. Am. Chem. Soc. 2013, 135, 8331-8341
-
(2013)
J. Am. Chem. Soc.
, vol.135
, pp. 8331-8341
-
-
Johansson, P.G.1
Kopecky, A.2
Galoppini, E.3
Meyer, G.J.4
-
15
-
-
33947393033
-
Calculated Optoelectronic Properties of Ruthenium Tris-Bipyridine Dyes Containing Oligophenyleneethynylene Rigid Rod Linkers in Different Chemical Environments
-
Lundqvist, M. J.; Galoppini, E.; Meyer, G. J.; Persson, P. Calculated Optoelectronic Properties of Ruthenium Tris-Bipyridine Dyes Containing Oligophenyleneethynylene Rigid Rod Linkers in Different Chemical Environments J. Phys. Chem. A 2007, 111, 1487-1497
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 1487-1497
-
-
Lundqvist, M.J.1
Galoppini, E.2
Meyer, G.J.3
Persson, P.4
-
16
-
-
0001481916
-
Application of Resonance Raman Spectroscopy to Electronic Structure in Metal Complex Excited States. Excited-State Ordering and Electron Delocalization in Dipyrido[3,2-a:2′,3′-c]phenazine (dppz): Complexes of Re(I) and Ru(II)
-
Schoonover, J. R.; Bates, W. D.; Meyer, T. J. Application of Resonance Raman Spectroscopy to Electronic Structure in Metal Complex Excited States. Excited-State Ordering and Electron Delocalization in Dipyrido[3,2-a:2′,3′-c]phenazine (dppz): Complexes of Re(I) and Ru(II) Inorg. Chem. 1995, 34, 6421-6422
-
(1995)
Inorg. Chem.
, vol.34
, pp. 6421-6422
-
-
Schoonover, J.R.1
Bates, W.D.2
Meyer, T.J.3
-
17
-
-
84910012980
-
Proton-Controlled Regioselective Synthesis of [Cp(dppe)Fe-C=C-1-(Ε6-C10H7)Ru(Ε5-Cp)](PF6) and Electron-Driven Haptotropic Rearrangement of the (Ε5-Cp)Ru+ Arenophile
-
Makhoul, R.; Sahnoune, H.; Davin, T.; Kahlal, S.; Dorcet, V.; Roisnel, T.; Halet, J.-F.; Hamon, J.-R.; Lapinte, C. Proton-Controlled Regioselective Synthesis of [Cp(dppe)Fe-C=C-1-(Ε6-C10H7)Ru(Ε5-Cp)](PF6) and Electron-Driven Haptotropic Rearrangement of the (Ε5-Cp)Ru+ Arenophile Organometallics 2014, 33, 4792-4802
-
(2014)
Organometallics
, vol.33
, pp. 4792-4802
-
-
Makhoul, R.1
Sahnoune, H.2
Davin, T.3
Kahlal, S.4
Dorcet, V.5
Roisnel, T.6
Halet, J.-F.7
Hamon, J.-R.8
Lapinte, C.9
-
18
-
-
84888094347
-
Anion Encapsulation and Geometric Changes in Hepta-and Hexanuclear Copper(I) Dichalcogeno Clusters: A Theoretical and Experimental Investigation
-
Latouche, C.; Kahlal, S.; Lin, Y.-R.; Liao, J.-H.; Furet, E.; Liu, C. W.; Saillard, J.-Y. Anion Encapsulation and Geometric Changes in Hepta-and Hexanuclear Copper(I) Dichalcogeno Clusters: A Theoretical and Experimental Investigation Inorg. Chem. 2013, 52, 13253-13262
-
(2013)
Inorg. Chem.
, vol.52
, pp. 13253-13262
-
-
Latouche, C.1
Kahlal, S.2
Lin, Y.-R.3
Liao, J.-H.4
Furet, E.5
Liu, C.W.6
Saillard, J.-Y.7
-
19
-
-
84892889663
-
Encapsulating Hydrides and Main-Group Anions in d10-Metal Clusters Stabilized by 1,1-Dichalcogeno Ligands
-
Latouche, C.; Liu, C. W.; Saillard, J.-Y. Encapsulating Hydrides and Main-Group Anions in d10-Metal Clusters Stabilized by 1,1-Dichalcogeno Ligands J. Clust. Sci. 2014, 25, 147-171
-
(2014)
J. Clust. Sci.
, vol.25
, pp. 147-171
-
-
Latouche, C.1
Liu, C.W.2
Saillard, J.-Y.3
-
20
-
-
84879746140
-
Shape Modulation of Octanuclear Cu(I) or Ag(I) Dichalcogeno Template Clusters with Respect to the Nature of Their Encapsulated Anions: A Combined Theoretical and Experimental Investigation
-
Latouche, C.; Kahlal, S.; Furet, E.; Liao, P.-K.; Lin, Y.-R.; Fang, C.-S.; Cuny, J.; Liu, C. W.; Saillard, J.-Y. Shape Modulation of Octanuclear Cu(I) or Ag(I) Dichalcogeno Template Clusters with Respect to the Nature of Their Encapsulated Anions: A Combined Theoretical and Experimental Investigation Inorg. Chem. 2013, 52, 7752-7765
-
(2013)
Inorg. Chem.
, vol.52
, pp. 7752-7765
-
-
Latouche, C.1
Kahlal, S.2
Furet, E.3
Liao, P.-K.4
Lin, Y.-R.5
Fang, C.-S.6
Cuny, J.7
Liu, C.W.8
Saillard, J.-Y.9
-
21
-
-
69249213882
-
TDDFT-Calculations of Vis/NIR Absorbing Compounds
-
Fabian, J. TDDFT-Calculations of Vis/NIR Absorbing Compounds Dyes Pigm. 2010, 84, 36-53
-
(2010)
Dyes Pigm.
, vol.84
, pp. 36-53
-
-
Fabian, J.1
-
22
-
-
33244485834
-
Thioindigo Dyes: Highly Accurate Visible Spectra with TD-DFT
-
Jacquemin, D.; Preat, J.; Wathelet, V.; Fontaine, M.; Perpète, E. A. Thioindigo Dyes: Highly Accurate Visible Spectra with TD-DFT J. Am. Chem. Soc. 2006, 128, 2072-2083
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 2072-2083
-
-
Jacquemin, D.1
Preat, J.2
Wathelet, V.3
Fontaine, M.4
Perpète, E.A.5
-
23
-
-
55549085511
-
Extensive TD-DFT Investigation of the First Electronic Transition in Substituted Azobenzenes
-
Jacquemin, D.; Perpète, E. A.; Scuseria, G. E.; Ciofini, I.; Adamo, C. Extensive TD-DFT Investigation of the First Electronic Transition in Substituted Azobenzenes Chem. Phys. Lett. 2008, 465, 226-229
-
(2008)
Chem. Phys. Lett.
, vol.465
, pp. 226-229
-
-
Jacquemin, D.1
Perpète, E.A.2
Scuseria, G.E.3
Ciofini, I.4
Adamo, C.5
-
24
-
-
38749112146
-
TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids
-
Jacquemin, D.; Perpète, E. A.; Scuseria, G. E.; Ciofini, I.; Adamo, C. TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids J. Chem. Theory Comput. 2008, 4, 123-135
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 123-135
-
-
Jacquemin, D.1
Perpète, E.A.2
Scuseria, G.E.3
Ciofini, I.4
Adamo, C.5
-
25
-
-
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
-
26
-
-
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
-
27
-
-
77950127581
-
Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations
-
Puzzarini, C.; Biczysko, M.; Barone, V. Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations J. Chem. Theory Comput. 2010, 6, 828-838
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 828-838
-
-
Puzzarini, C.1
Biczysko, M.2
Barone, V.3
-
28
-
-
77951142704
-
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
-
Bloino, J.; Biczysko, M.; Santoro, F.; Barone, V. General Approach To Compute Vibrationally Resolved One-Photon Electronic Spectra J. Chem. Theory Comput. 2010, 6, 1256-1274
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 1256-1274
-
-
Bloino, J.1
Biczysko, M.2
Santoro, F.3
Barone, V.4
-
29
-
-
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
-
30
-
-
33846560701
-
Modeling of Charge-Transfer Transitions and Excited States in d6 Transition Metal Complexes by DFT Techniques
-
Vlček, A., Jr.; Záliš, S. Modeling of Charge-Transfer Transitions and Excited States in d6 Transition Metal Complexes by DFT Techniques Coord. Chem. Rev. 2007, 251, 258-287
-
(2007)
Coord. Chem. Rev.
, vol.251
, pp. 258-287
-
-
Vlček, Jr.A.1
Záliš, S.2
-
31
-
-
84911072083
-
Accurate yet Feasible Computations of Resonance Raman Spectra for Metal Complexes in Solution: [Ru(bpy)3]2+ as a Case Study
-
Baiardi, A.; Latouche, C.; Bloino, J.; Barone, V. Accurate yet Feasible Computations of Resonance Raman Spectra for Metal Complexes in Solution: [Ru(bpy)3]2+ as a Case Study Dalton Trans. 2014, 43, 17610-17614
-
(2014)
Dalton Trans.
, vol.43
, pp. 17610-17614
-
-
Baiardi, A.1
Latouche, C.2
Bloino, J.3
Barone, V.4
-
32
-
-
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
-
33
-
-
84921750514
-
Implementation of a Graphical User Interface for the Virtual Multifrequency Spectrometer: The VMS-Draw Tool
-
Licari, D.; Baiardi, A.; Biczysko, M.; Egidi, F.; Latouche, C.; Barone, V. Implementation of a Graphical User Interface for the Virtual Multifrequency Spectrometer: The VMS-Draw Tool J. Comput. Chem. 2014, 10.1002/jcc.23785
-
(2014)
J. Comput. Chem.
-
-
Licari, D.1
Baiardi, A.2
Biczysko, M.3
Egidi, F.4
Latouche, C.5
Barone, V.6
-
34
-
-
70450206724
-
-
GDVH32; 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. 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. 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, Ö.; Foresman, J. B.; Ortiz, J. V; Cioslowski, J.; Fox, D. J. Gaussian 09 GDVH32; Gaussian, Inc.: Wallingford, CT, 2013.
-
(2013)
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.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, 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
Farkas, O.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
35
-
-
79955769759
-
Ground-State Properties of Ruthenium(II) and Osmium(II) Tin Trihydride Complexes: A DFT Study
-
Bortoluzzi, M.; Paolucci, G.; Pitteri, B. Ground-State Properties of Ruthenium(II) and Osmium(II) Tin Trihydride Complexes: A DFT Study Polyhedron 2011, 30, 1524-1529
-
(2011)
Polyhedron
, vol.30
, pp. 1524-1529
-
-
Bortoluzzi, M.1
Paolucci, G.2
Pitteri, B.3
-
36
-
-
33748285221
-
Theoretical Studies on Photophysical Properties and Mechanism of Phosphorescence in [fac-Ir(2-phenylpyridine)3]
-
Nozaki, K. Theoretical Studies on Photophysical Properties and Mechanism of Phosphorescence in [fac-Ir(2-phenylpyridine)3] J. Chin. Chem. Soc. 2006, 53, 101-112
-
(2006)
J. Chin. Chem. Soc.
, vol.53
, pp. 101-112
-
-
Nozaki, K.1
-
37
-
-
84961983835
-
Characterization of Low Energy Charge Transfer Transitions in (Terpyridine)(bipyridine)ruthenium(II) Complexes and Their Cyanide-Bridged Bi-and Tri-Metallic Analogues
-
Tsai, C.-N.; Allard, M. M.; Lord, R. L.; Luo, D.-W.; Chen, Y.-J.; Schlegel, H. B.; Endicott, J. F. Characterization of Low Energy Charge Transfer Transitions in (Terpyridine)(bipyridine)ruthenium(II) Complexes and Their Cyanide-Bridged Bi-and Tri-Metallic Analogues Inorg. Chem. 2011, 50, 11965-11977
-
(2011)
Inorg. Chem.
, vol.50
, pp. 11965-11977
-
-
Tsai, C.-N.1
Allard, M.M.2
Lord, R.L.3
Luo, D.-W.4
Chen, Y.-J.5
Schlegel, H.B.6
Endicott, J.F.7
-
38
-
-
5944261746
-
Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas
-
Perdew, J. P. 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
-
39
-
-
2842565972
-
Generalized Gradient Approximation for the Exchange-Correlation Hole of a Many-Electron System
-
Perdew, J. P.; Burke, K.; Wang, Y. Generalized Gradient Approximation for the Exchange-Correlation Hole of a Many-Electron System Phys. Rev. B 1996, 54, 16533-16539
-
(1996)
Phys. Rev. B
, vol.54
, pp. 16533-16539
-
-
Perdew, J.P.1
Burke, K.2
Wang, Y.3
-
40
-
-
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
-
41
-
-
0001869942
-
Gaussian Basis Sets for Molecular Calculations
-
Dunning, T. H., Jr.; Hay, P. J. Gaussian Basis Sets for Molecular Calculations Mod. Theor. Chem. 1977, 3, 1-27
-
(1977)
Mod. Theor. Chem.
, vol.3
, pp. 1-27
-
-
Dunning, Jr.T.H.1
Hay, P.J.2
-
42
-
-
0006073669
-
Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for Main Group Elements Na to Bi
-
Wadt, W. R.; Hay, P. J. Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for Main Group Elements Na to Bi J. Chem. Phys. 1985, 82, 284-298
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 284-298
-
-
Wadt, W.R.1
Hay, P.J.2
-
43
-
-
27344448074
-
Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for K to Au Including the Outermost Core Orbitals
-
Hay, P. J.; Wadt, W. R. Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for K to Au Including the Outermost Core Orbitals J. Chem. Phys. 1985, 82, 299-310
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 299-310
-
-
Hay, P.J.1
Wadt, W.R.2
-
44
-
-
33745770836
-
Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for the Transition Metal Atoms Sc to Hg
-
Hay, P. J.; Wadt, W. R. Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for the Transition Metal Atoms Sc to Hg J. Chem. Phys. 1985, 82, 270-283
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 270-283
-
-
Hay, P.J.1
Wadt, W.R.2
-
45
-
-
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, 3210-3221
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3210-3221
-
-
Barone, V.1
Cossi, M.2
Tomasi, J.3
-
46
-
-
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, 43-54
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 43-54
-
-
Cossi, M.1
Scalmani, G.2
Rega, N.3
Barone, V.4
-
47
-
-
0001475454
-
Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model
-
Adamo, C.; Barone, V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model J. Chem. Phys. 1999, 110, 6158-6169
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158-6169
-
-
Adamo, C.1
Barone, V.2
-
48
-
-
0000284436
-
Assessment of the Perdew-Burke-Ernzerhof Exchange-Correlation Functional
-
Ernzerhof, M.; Scuseria, G. E. Assessment of the Perdew-Burke-Ernzerhof Exchange-Correlation Functional J. Chem. Phys. 1999, 110, 5029-5036
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 5029-5036
-
-
Ernzerhof, M.1
Scuseria, G.E.2
-
49
-
-
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
-
50
-
-
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
-
51
-
-
80755171875
-
Toward Anharmonic Computations of Vibrational Spectra for Large Molecular Systems
-
Barone, V.; Biczysko, M.; Bloino, J.; Borkowska-Panek, M.; Carnimeo, I.; Panek, P. Toward Anharmonic Computations of Vibrational Spectra for Large Molecular Systems Int. J. Quantum Chem. 2012, 112, 2185-2200
-
(2012)
Int. J. Quantum Chem.
, vol.112
, pp. 2185-2200
-
-
Barone, V.1
Biczysko, M.2
Bloino, J.3
Borkowska-Panek, M.4
Carnimeo, I.5
Panek, P.6
-
52
-
-
0001518798
-
Ruthenium(II) and Osmium(II) Bis(terpyridine) Complexes in Covalently-Linked Multicomponent Systems: Synthesis, Electrochemical Behavior, Absorption Spectra, and Photochemical and Photophysical Properties
-
Sauvage, J. P.; Collin, J. P.; Chambron, J. C.; Guillerez, S.; Coudret, C.; Balzani, V.; Barigelletti, F.; De Cola, L.; Flamigni, L. Ruthenium(II) and Osmium(II) Bis(terpyridine) Complexes in Covalently-Linked Multicomponent Systems: Synthesis, Electrochemical Behavior, Absorption Spectra, and Photochemical and Photophysical Properties Chem. Rev. 1994, 94, 993-1019
-
(1994)
Chem. Rev.
, vol.94
, pp. 993-1019
-
-
Sauvage, J.P.1
Collin, J.P.2
Chambron, J.C.3
Guillerez, S.4
Coudret, C.5
Balzani, V.6
Barigelletti, F.7
De Cola, L.8
Flamigni, L.9
-
53
-
-
84903884320
-
Structural and Spectroscopic Properties of Ir(III) Complexes with Phenylpyridine Ligands: Absorption Spectra without and with Spin-Orbit-Coupling
-
Brahim, H.; Daniel, C. Structural and Spectroscopic Properties of Ir(III) Complexes with Phenylpyridine Ligands: Absorption Spectra without and with Spin-Orbit-Coupling Comput. Theor. Chem. 2014, 1040-1041, 219-229
-
(2014)
Comput. Theor. Chem.
, vol.1040-1041
, pp. 219-229
-
-
Brahim, H.1
Daniel, C.2
-
54
-
-
84858447249
-
Spin-Orbit Absorption Spectroscopy of Transition Metal Hydrides: A TD-DFT and MS-CASPT2 Study of HM(CO)5 (M = Mn, Re)
-
Brahim, H.; Daniel, C.; Rahmouni, A. Spin-Orbit Absorption Spectroscopy of Transition Metal Hydrides: A TD-DFT and MS-CASPT2 Study of HM(CO)5 (M = Mn, Re) Int. J. Quantum Chem. 2012, 112, 2085-2097
-
(2012)
Int. J. Quantum Chem.
, vol.112
, pp. 2085-2097
-
-
Brahim, H.1
Daniel, C.2
Rahmouni, A.3
-
55
-
-
84982073413
-
Spin-Orbit Effects in Square-Planar Pt(II) Complexes with Bidentate and Terdentate Ligands: Theoretical Absorption/Emission Spectroscopy
-
Gourlaouen, C.; Daniel, C. Spin-Orbit Effects in Square-Planar Pt(II) Complexes with Bidentate and Terdentate Ligands: Theoretical Absorption/Emission Spectroscopy Dalton Trans. 2014, 43, 17806-17819
-
(2014)
Dalton Trans.
, vol.43
, pp. 17806-17819
-
-
Gourlaouen, C.1
Daniel, C.2
-
56
-
-
84898961953
-
Derivation of Spin-Orbit Couplings in Collinear Linear-Response TDDFT: A Rigorous Formulation
-
Franco de Carvalho, F.; Curchod, B. F. E.; Penfold, T. J.; Tavernelli, I. Derivation of Spin-Orbit Couplings in Collinear Linear-Response TDDFT: A Rigorous Formulation J. Chem. Phys. 2014, 140 144103
-
(2014)
J. Chem. Phys.
, vol.140
, pp. 144103
-
-
Franco De Carvalho, F.1
Curchod, B.F.E.2
Penfold, T.J.3
Tavernelli, I.4
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