Analytical gradient of restricted second-order Møller–Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complex (English)
- New search for: Rhee, Young Min
- New search for: Rhee, Young Min
- New search for: Distasio, Robert A.
- New search for: Lochan, Rohini C.
- New search for: Head-Gordon, Martin
In:
Chemical physics letters
;
426
, 1-3
; 197-203
;
2006
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ISSN:
- Article (Journal) / Print
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Title:Analytical gradient of restricted second-order Møller–Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complex
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Contributors:
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Published in:Chemical physics letters ; 426, 1-3 ; 197-203
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Publisher:
- New search for: North-Holland Publ. Co.
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Place of publication:Amsterdam
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Publication date:2006
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.10
- Further information on Basic classification
- New search for: 535/3610
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Keywords:
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Source:
Table of contents – Volume 426, Issue 1-3
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Theoretical study on the ionic dissociation of halosulfonic acids in small water clustersLi, Shujin / Tao, Fu-Ming / Gu, Renao et al. | 2006
- 8
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Effect of laser field ellipticity on the rovibrational excitations of a diatomic moleculePrasad, V. / Yamashita, K. et al. | 2006
- 13
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Degradation mechanism of benzene by NO3 radicals in the atmosphere: A DFT studyQu, Xiaohui / Zhang, Qingzhu / Wang, Wenxing et al. | 2006
- 20
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Coexistence of metastable nitric acid dihydrates: A molecular level contribution to understanding the formation of polar stratospheric clouds crystalsNatsheh, Anas Al / Nadykto, Alexey B. / Mikkelsen, Kurt V. / Yu, Fangqun / Ruuskanen, Juhani et al. | 2006
- 26
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Theoretical study of F−–(H2)n and Cl−–(H2)n (n=1–8) anion complexesNyulasi, Bálint / Kovács, Attila et al. | 2006
- 30
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Blackbody-radiation-induced photodetachment of dipole-bound anionsChernov, V.E. / Danilyan, A.V. / Dolgikh, A.V. / Dunning, F.B. / Zon, B.A. et al. | 2006
- 33
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Linestrength of oxygen’s atmospheric transitions from absorption data. I. The A, B, and g bandsDi Stefano, G. et al. | 2006
- 33
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Linestrength of oxygen’s atmospheric transitions from absorption data. I. The A, B, and γ bandsDi Stefano, G. et al. | 2006
- 39
-
How O2 is activated on all-metal aromatic complex (Al4Ca) surfaceHu, Xingbang / Li, Haoran / Wang, Congmin / Han, Shijun et al. | 2006
- 43
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Collision-energy-resolved angular distribution of Penning electrons for N2–He∗(23S)Hanzawa, Yoshinori / Kishimoto, Naoki / Yamazaki, Masakazu / Ohno, Koichi et al. | 2006
- 49
-
Linestrength of oxygen’s atmospheric transitions from absorption data. II. The 1.27-μm transitionDi Stefano, G. et al. | 2006
- 49
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Linestrength of oxygen's atmospheric transitions from absorption data. II. The 1.27-mm transitionDi Stefano, G. et al. | 2006
- 53
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Simulation of resonant X-ray emission spectra of ethylene and benzene moleculesIda, Tomonori / Kato, Nobuhiko / Matsumoto, Daisuke / Mizuno, Motohiro / Endo, Kazunaka et al. | 2006
- 57
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Photodissociation dynamics of the S2 state of CH3ONO: LIF observation of nascent OH State distributionsYue, Xian-fang / Sun, Ju-long / Liu, Zhen-feng / Wei, Qiang / Han, Ke-li et al. | 2006
- 61
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Long-range periodic structure induced by coupling of the solvation effect and concentration fluctuation in water and 3-methylpyridine with saltsSadakane, K. / Seto, H. / Nagao, M. et al. | 2006
- 66
-
A molecular dynamics study of surface structure of spherical SDS micellesYoshii, Noriyuki / Okazaki, Susumu et al. | 2006
- 71
-
First coupling between a LINAC and FT-IR spectroscopy: The aqueous ferrocyanide systemLe Caër, S. / Vigneron, G. / Renault, J.P. / Pommeret, S. et al. | 2006
- 77
-
EPR zero-field splitting parameters and structural distortion study of Mn2+-doped (CH3)4NCdCl3 crystal in high-temperature phasesDie, Dong / Kuang, Xiao-Yu / Guo, Jian-Jun / Wang, Hui / Zhou, Kang-Wei et al. | 2006
- 81
-
Time-resolved ESR study on a long-lived radical-ion pair formed in the photoinduced electron-transfer reaction of xanthone and N,N-diethylaniline in 2-propanolIshigaki, Asako / Murai, Hisao et al. | 2006
- 85
-
Lattice vibration spectra and thermal properties of SrWO4 single crystalLing, Z.C. / Xia, H.R. / Ran, D.G. / Liu, F.Q. / Sun, S.Q. / Fan, J.D. / Zhang, H.J. / Wang, J.Y. / Yu, L.L. et al. | 2006
- 91
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Strong dependence of 10Dq on the metal–ligand distance: Key role played by the s–p hybridization on ligandsGarcía-Fernández, P. / García-Lastra, J.M. / Aramburu, J.A. / Barriuso, M.T. / Moreno, M. et al. | 2006
- 96
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Dideuterium as solute in nematic liquid crystalster Beek, Leon C. / Burnell, E. Elliott et al. | 2006
- 100
-
Modification of ground and excited states of 3-phenylureidoquinoline by encapsulation in surfactant assembliesPanda, Debashis / Datta, Anindya et al. | 2006
- 105
-
Sub-5-fs spectroscopy of a thiophene derivative with a quinoid structureKobayashi, Takayoshi / Wang, Haibo / Wang, Zhuan / Otsubo, Tetsuo et al. | 2006
- 111
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Enhanced stability of organic light-emitting devices fabricated under ultra-high vacuum conditionIkeda, Takeshi / Murata, Hideyuki / Kinoshita, Yoshiki / Shike, Junichi / Ikeda, Yoshikazu / Kitano, Masahiro et al. | 2006
- 115
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Non-equilibrium dynamics and structure of interfacial iceAndreussi, Oliviero / Donadio, Davide / Parrinello, Michele / Zewail, Ahmed H. et al. | 2006
- 120
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Low-temperature fabrication of MnFe2O4 octahedrons: Magnetic and electrochemical propertiesZhang, Dongen / Zhang, Xiaojun / Ni, Xiaomin / Song, JiMei / Zheng, Huagui et al. | 2006
- 124
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Optical properties of novel Er-containing co-polymers with emission at 1530nmPizzoferrato, R. / Ziller, T. / Paolesse, R. / Mandoj, F. / Micozzi, A. / Ricci, A. / Lo Sterzo, C. et al. | 2006
- 129
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Formation mechanism, structural characterization, optical properties and photocatalytic activity of hierarchically arranged sisal-like ZnO architecturesXu, Fen / Du, Gao-Hui / Halasa, Matej / Su, Bao-Lian et al. | 2006
- 135
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Upconversion rate in Nd-doped Ta2O5 waveguides and influence on the cw laser performanceLahoz, F. / Hassan, M.A. et al. | 2006
- 141
-
Chemical bonding and electronic structure of 4d-metal monocarbidesWang, Jinping / Sun, Xiaobo / Wu, Zhijian et al. | 2006
- 148
-
Selective adsorption of first-row atoms on BN nanotubesLi, Jia / Zhou, Gang / Liu, Haitao / Duan, Wenhui et al. | 2006
- 155
-
Hyper-Rayleigh scattering and continuum generation of salt induced aggregates of Silver nanoparticles: The effect of cation size (Li+, Na+ and K+)Das, K. / Uppal, A. / Gupta, P.K. et al. | 2006
- 159
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trans–cis Isomerism and acylimine formation in DsRed chromophore models: Intrinsic rotation barriersOlsen, Seth / Smith, Sean C. et al. | 2006
- 163
-
pH Dependent binding of chlorin-p6 with phosphatidyl choline liposomes: Comparison between one and two-photon excited fluorescenceJain, B. / Dube, A. / Das, K. / Gupta, P.K. et al. | 2006
- 168
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A temperature accelerated method for sampling free energy and determining reaction pathways in rare events simulationsMaragliano, Luca / Vanden-Eijnden, Eric et al. | 2006
- 176
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Stereoelectronic interactions and their effects on conformational preference for 1,3-dithiane-1-oxide and 1,4-dithiane-1-oxide. A theoretical and experimental studyGauze, Gisele F. / Tormena, Rodolfo / Basso, Ernani A. / Tormena, Cláudio F. et al. | 2006
- 180
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A density functional theory study of Ti-doped NaAlH4 clustersMarashdeh, Ali / Olsen, Roar A. / Løvvik, Ole Martin / Kroes, Geert-Jan et al. | 2005
- 187
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Multiple-quantum 13C solid-state NMR spectroscopy under moderate magic-angle spinningWi, Sungsool / Hwang, Son-Jong et al. | 2006
- 192
-
Theoretical study on reaction of [(Ind∗)Rh(CO)2Me]BF4 with nbdBi, Siwei / Wang, Bin / Zhao, Yi / Zhang, Zhenwei / Zhu, Shufen et al. | 2006
- 197
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Analytical gradient of restricted second-order Møller–Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complexRhee, Young Min / DiStasio, Robert A. Jr. / Lochan, Rohini C. / Head-Gordon, Martin et al. | 2006
- 197
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Analytical gradient of restricted second-order Moller-Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complexRhee, Y. M. / DiStasio, R. A. / Lochan, R. C. / Head-Gordon, M. et al. | 2006
- 204
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Photoacoustic spectroscopic analysis of photoinduced change in absorption of titanium(IV) oxide photocatalyst powders: A novel feasible technique for measurement of defect densityMurakami, Naoya / Prieto Mahaney, Orlando Omar / Torimoto, Tsukasa / Ohtani, Bunsho et al. | 2006
- 209
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Local and non-local force analysis for Wigner function barrier scatteringRowland, Brad A. / Wyatt, Robert E. et al. | 2006
- 214
-
Interaction of a supersonic NO beam with a static and a resonant RF field: Measurement of rotationally resolved dipole momentsCaceres, J.O. / Montero, C. / Morato, M. / González Ureña, A. et al. | 2006
- 219
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Substituent effects on the stability of para substituted benzyl radicalsSingh, Nakul K. / Popelier, Paul L.A. / O’Malley, Patrick J. et al. | 2006
- 222
-
Comment on ‘Modelling complexes of H2 molecules in fullerenes’ by H. Dodziuk [Chem. Phys. Lett. 410 (2005) 39]Turker, Lemi / Erkoc, Sakir et al. | 2006
- 224
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Reply to the ‘Comment on ‘Modelling complexes of H2 molecules in fullerenes’ by H. Dodziuk [Chem. Phys. Lett. 410 (2005) 39]’ by L. Turker and S. ErkocDodziuk, Helena et al. | 2006
- 226
-
Comment on: Revisiting the variational nature of the quantum theory of atoms in moleculesBader, Richard F.W. et al. | 2006
- 229
-
Reply to comments of Bader on the simplified variational derivation for quantum atoms in moleculesMartín Pendás, A. / Blanco, M.A. / Francisco, E. et al. | 2006
- 231
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Comment on: ‘Failure of time-dependent density functional methods for excitations in spatially separated systems’ by Wolfgang Hieringer and Andreas GörlingDreuw, Andreas / Head-Gordon, Martin et al. | 2006
- 231
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Comment on: `Failure of time-dependent density functional methods for excitations in spatially separated systems' by Wolfgang Hieringer and Andreas GorlingDreuw, A. / Head-Gordon, M. et al. | 2006
- 234
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Reply to Comment on ‘Failure of time-dependent density functional methods for excitations in spatially separated systems’ by Andreas Dreuw and Martin Head-GordonHieringer, Wolfgang / Görling, Andreas et al. | 2006
- CO2
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Editorial Board| 2006
- vii
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Contents| 2006