Effects of the Au(I)-Au(I) closed-shell attraction on the electronic and phosphorescent properties in a series of coordination compounds: A theoretical study (English)
- New search for: Muiz, J.
- New search for: Sansores, E.
- New search for: Reyes-nava, J. A.
- New search for: Ramos-sanchez, V. H.
- New search for: Olea, A.
- New search for: Muiz, J.
- New search for: Sansores, E.
- New search for: Reyes-nava, J. A.
- New search for: Ramos-sanchez, V. H.
- New search for: Olea, A.
In:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
;
111
, 15
;
4378-4388
;
2011
-
ISSN:
- Article (Journal) / Print
-
Title:Effects of the Au(I)-Au(I) closed-shell attraction on the electronic and phosphorescent properties in a series of coordination compounds: A theoretical study
-
Contributors:Muiz, J. ( author ) / Sansores, E. ( author ) / Reyes-nava, J. A. ( author ) / Ramos-sanchez, V. H. ( author ) / Olea, A. ( author )
-
Published in:INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY ; 111, 15 ; 4378-4388
-
Publisher:
- New search for: John Wiley & Sons, Ltd
-
Publication date:2011-01-01
-
Size:11 pages
-
ISSN:
-
Type of media:Article (Journal)
-
Type of material:Print
-
Language:English
- New search for: 541.28
- Further information on Dewey Decimal Classification
-
Classification:
DDC: 541.28 -
Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 111, Issue 15
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.
- 3993
-
DFT calculations of amine‐imine tautomerism in some pyrimidine derivatives and their 1:1 and 1:2 complexes with waterHasanein, Ahmed A. / Senior, Samir A. et al. | 2011
- 4011
-
The reaction mechanism of the gas‐phase thermal decomposition kinetics of neopentyl halides: A DFT studyMora, José R. / Márquez, Edgar / Lezama, Jesus / Córdova, Tania / Chuchani, Gabriel et al. | 2011
- 4020
-
OPAL: A multiscale multicenter simulation package based on MPI‐2 protocolCao, Chao / Chen, Yun‐wen / Wu, Yuning / Deumens, Erik / Cheng, Hai‐Ping et al. | 2011
- 4030
-
Deletion and contraction identities for the resistance values and the Kirchhoff indexCinkir, Zubeyir et al. | 2011
- 4042
-
Spin‐free quantum chemistry: What one can gain from fock's cyclic symmetryLuzanov, A. V. et al. | 2011
- 4067
-
Classification of partially reflecting surfaces using photodetached electron spectrumAfaq, A. / Ahmad, Iftikhar et al. | 2011
- 4072
-
Applications of automatic differentiation to the time‐dependent Schrödinger equationChou, Chia‐Chun / Wyatt, Robert E. et al. | 2011
- 4080
-
Theoretical investigation on the spectroscopic properties of cyclometallated iridium (III) complexes and the deprotonation influence on them in solutionWang, Jian / Xia, Bao‐Hui / Bai, Fu‐Quan / Sun, Lei / Zhang, Hong‐Xing et al. | 2011
- 4091
-
Development of force field parameters for oxyluciferin on its electronic ground and excited statesSong, Chang‐Ik / Rhee, Young Min et al. | 2011
- 4106
-
Sigma, pi, and delta wavefunction forms for the hydrogen moleculeDatta, Sumita / Alexander, S. A. / Coldwell, R. L. et al. | 2011
- 4113
-
Analysis of pair interaction in a bipolar mesogen 4‐(4‐hydroxylbutyloxy)‐4′‐cyano‐biphenyl: A comparative study based on semiempirical and DFT methodsRoychoudhury, Mihir / Srivastav, Rakesh Kumar et al. | 2011
- 4124
-
Meaning of the wave functionGao, Shan et al. | 2011
- 4139
-
Computation of ionization and various excited state energies ofhelium and helium‐like quantum dotsYakar, Yusuf / Çakir, Bekir / Özmen, Ayhan et al. | 2011
- 4150
-
The Kernel energy method: Application to graphene and extended aromaticsHuang, Lulu / Bohorquez, Hugo J. / Matta, Chérif F. / Massa, Lou et al. | 2011
- 4158
-
Natural molecular shells as open subsystems of small moleculesGottlieb, Alex D. / Head, John D. / Perusse, Dennis et al. | 2011
- 4174
-
Interaction energy‐based drug–receptor interaction study of metal–bicyclam complexesSingh, R. K. / Khan, Mohd. Adil et al. | 2011
- 4186
-
A DFT/TDDFT study of porphyrazines and phthalocyanine oxo‐titanium derivatives as potential dyes in solar cellsZarate, Ximena / Schott, Eduardo / Arratia‐Pérez, Ramiro et al. | 2011
- 4197
-
Electron smearing in DFT calculations: A case study of doxorubicin interaction with single‐walled carbon nanotubesBasiuk, Vladimir A. et al. | 2011
- 4206
-
The H‐Bond activation mechanism and enantioselectivity in stepwise conjugate amine addition promoted by hydroxyl‐thiourea catalystLu, Nan / Chen, Dezhan / Mi, Shizhen / Zhang, Guiqiu / Zhang, Honghong et al. | 2011
- 4214
-
Theoretical studies on the transport property of oligosilane with p‐n junctionZhang, Gui‐Ling / Yuan, Hong‐Liang / Zhang, Hui / Shang, Yan / Sun, Miao et al. | 2011
- 4224
-
Absorption spectra of azobenzenes simulated with time‐dependent density functional theoryJacquemin, Denis / Preat, Julien / Perpète, Eric A. / Vercauteren, Daniel P. / André, Jean‐Marie / Ciofini, Ilaria / Adamo, Carlo et al. | 2011
- 4241
-
Stable complex C2H4Al4Li3− and its similarity with bicyclo[2.2.0]hex‐2‐ene: A DFT studySatpati, Priyadarshi et al. | 2011
- 4247
-
Structure, properties, and nature of the BrF‐HX complexes: An Ab initio studyWu, Junyong et al. | 2011
- 4255
-
Correlated n1,3S states for coulomb three‐body systemsAncarani, L. U. / Rodriguez, K. V. / Gasaneo, G. et al. | 2011
- 4266
-
Addition of sulfur radicals to fullerenesDenis, Pablo A. / Iribarne, Federico et al. | 2011
- 4276
-
Dissociation curves and binding energies of diatomic transition metal carbides from density functional theoryGoel, Satyender / Masunov, Artëm E. et al. | 2011
- 4288
-
Properties of hydrogen molecular ion with static screened coulomb and exponential cosine screened coulomb potentialsGhoshal, Arijit / Ho, Y. K. et al. | 2011
- 4296
-
Ab initio studies of the conformers and conformational distribution of gas‐phase N,N‐dimethylaminopropanolWang, Kedong / Zhang, Jicai / Xu, Guoliang et al. | 2011
- 4303
-
A first‐principles study of diatomic NiAl: Ground state, structure, and spectroscopic constantsCundari, Thomas R. / Janardan, Smitha S. / Olatunji‐Ojo, Olayinka / Wilson, Brent R. et al. | 2011
- 4309
-
Structural analysis of sterically hindered 1,4‐diols from the naturally occurring lignan hydroxymatairesinol a quantum chemical studySandberg, Thomas / Brusentsev, Yury / Eklund, Patrik / Hotokka, Matti et al. | 2011
- 4318
-
Theoretical study of the kojic acid structure in gas phase and aqueous solutionKakkar, Rita / Singh, Chayannika et al. | 2011
- 4330
-
Quantum bifurcation in a coulombic‐like potentialYang, Ciann‐Dong / Weng, Hung‐Jen et al. | 2011
- 4352
-
Quantum chemical studies on the structure and detonation properties of the fused polynitrodiazoles: New high energy density moleculesRavi, P. / Gore, G.M. / Tewari, Surya P. / Sikder, A. K. et al. | 2011
- 4363
-
Energies of higher multipole vibrations of fullerenes in a semiclassical approachLamichhane, K. / Brack, M. / Winkler, P. et al. | 2011
- 4373
-
Theoretical study on low‐lying states of HAlO+ and HOAl+ cationsLi, Wen‐Zuo / Geng, Fang / Pei, Yu‐Wei / Cheng, Jian‐Bo / Li, Qing‐Zhong / Gong, Bao‐An et al. | 2011
- 4378
-
Effects of the Au(I)–Au(I) closed‐shell attraction on the electronic and phosphorescent properties in a series of coordination compounds: A theoretical studyMuñiz, Jesús / Sansores, Enrique / Reyes‐nava, J. A. / Ramos‐sanchez, V.‐H. / Olea, Alfredo et al. | 2011
- 4389
-
Structural and vibrational analysis of the OH torsional motion in difluorohydroxyboraneMelendez, F. J. / Muñoz‐Caro, C. / Niño, A. / Sandoval‐Lira, J. / Rangel‐Huerta, A. et al. | 2011
- 4400
-
Stereo‐dynamics of the F + HCl → HF + Cl reactionYin, Shuhui / Guo, Mingxing / Li, Lei / Zhang, Yinghui / Li, Xiangping et al. | 2011
- 4410
-
Computational study toward understanding the photodissociation mechanism of sarinXu, Cai‐Xia / Zuo, Guo‐Min / Cheng, Zhen‐Xing / Han, Juan et al. | 2011
- 4418
-
An Ab initio theoretical investigation on the geometrical and electronic structures of BAun−/0 (n = 1–4) clustersLi, Da‐Zhi / Li, Si‐Dian et al. | 2011
- 4418
-
An Ab initio theoretical investigation on the geometrical and electronic structures of BAun−/0 (nLi, Da‐Zhi et al. | 2011
- 4425
-
Static and dynamic dipole polarizabilities and electron density at origin: Ground and excited states of hydrogen atom confined in multiwalled fullerenesMotapon, O. / Ndengue, S. A. / Sen, K. D. et al. | 2011
- 4433
-
Direct MP2 molecular dynamics studies of H atom reaction with CD4 and CH4Lu, Peng / Kuang, Xiao‐Yu / Li, Hui‐Fang / Wang, Huai‐Qian et al. | 2011
- 4443
-
The effect of ionization and CH3 ligand for hydrogen storage in Co‐ and Ni‐based organometallic compoundsGuo, Jing‐Hua / Zhang, Hong / Miyamoto, Yoshiyuki / Cheng, Xin‐Lu et al. | 2011
- 4452
-
Quantum Monte Carlo calculations of bond dissociation energies for some nitro and amino moleculesZhang, Hong / Cheng, Xin‐Lu / Chiesa, Simone et al. | 2011
- 4457
-
A first‐principles investigation of the hydrogen bond interaction and the sensitive characters in cis‐1,3,4,6‐tetranitrooctahydroimidazo‐[4,5‐d]imidazoleChen, Fang / Cheng, Xin‐Lu et al. | 2011
- 4465
-
Water chain encapsulated in carbon nanotube revealed by density functional theoryWang, Y. J. / Wang, L. Y. et al. | 2011
- 4472
-
Molecular model studies based on ab initio calculations of nucleophilic and electrophilic addition‐substitution reactions focused on carbon–halogen compoundsBuck, Henk M. et al. | 2011
- 4483
-
A quantum chemical study on the antioxidant properties of aureusidin and bracteatinKumar, K. Senthil / Kumaresan, R. et al. | 2011
- 4497
-
Letter to the Editor: The mathematical soundness and the physical content of the subsystem variational procedure of the QTAIMShahbazian, Shant et al. | 2011
- 4501
-
Book ReviewKryachko, Eugene S. et al. | 2011
- 4504
-
Erratum: Interaction of atoms with graphenic‐type surfaces for the chemistry of the interstellar medium: New properties of H dimers on the surfaceTeillet‐billy, D. / Rougeau, N. / Ivanovskaya, V. V. / Sidis, V. et al. | 2011
- 4505
-
Erratum: The role of the frontier orbitals in acid–base chemistry of organic amines probed by ab initio and chemometric techniquesLa Porta, Felipe A. / Santiago, Regis T. / Ramalho, Teodorico C. / Freitas, Matheus P. / Da Cunha, Elaine F. F. et al. | 2011