Pi and sigma double conjugations in boronyl polyboroene nanoribbons: Bn(BO)2− and Bn(BO)2 (n = 5−12) (Englisch)
- Neue Suche nach: Zhai, Hua-Jin
- Neue Suche nach: Chen, Qiang
- Neue Suche nach: Bai, Hui
- Neue Suche nach: Lu, Hai-Gang
- Neue Suche nach: Li, Wei-Li
- Neue Suche nach: Li, Si-Dian
- Neue Suche nach: Wang, Lai-Sheng
- Neue Suche nach: Zhai, Hua-Jin
- Neue Suche nach: Chen, Qiang
- Neue Suche nach: Bai, Hui
- Neue Suche nach: Lu, Hai-Gang
- Neue Suche nach: Li, Wei-Li
- Neue Suche nach: Li, Si-Dian
- Neue Suche nach: Wang, Lai-Sheng
In:
The Journal of Chemical Physics
;
139
, 17
;
7
;
2013
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Pi and sigma double conjugations in boronyl polyboroene nanoribbons: Bn(BO)2− and Bn(BO)2 (n = 5−12)
-
Beteiligte:Zhai, Hua-Jin ( Autor:in ) / Chen, Qiang ( Autor:in ) / Bai, Hui ( Autor:in ) / Lu, Hai-Gang ( Autor:in ) / Li, Wei-Li ( Autor:in ) / Li, Si-Dian ( Autor:in ) / Wang, Lai-Sheng ( Autor:in )
-
Erschienen in:The Journal of Chemical Physics ; 139, 17 ; 7
-
Verlag:
- Neue Suche nach: American Institute of Physics
-
Erscheinungsdatum:07.11.2013
-
Format / Umfang:7 pages
-
ISSN:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Schlagwörter:
-
Datenquelle:
Inhaltsverzeichnis – Band 139, Ausgabe 17
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
-
Communication: The Rosenfeld-Tarazona expression for liquids’ specific heat: A numerical investigation of eighteen systemsIngebrigtsen, Trond S. / Veldhorst, Arno A. / Schrøder, Thomas B. / Dyre, Jeppe C. et al. | 2013
-
Communication: Transfer ionization in a thermal reaction of a cation and anion: Ar+ with Br− and I−Shuman, Nicholas S. / Miller, Thomas M. / Johnsen, Rainer / Viggiano, Albert A. et al. | 2013
-
Communication: Random phase approximation renormalized many-body perturbation theoryBates, Jefferson E. / Furche, Filipp et al. | 2013
-
A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theoryGarcía-Fernández, Pablo / Andjelković, Ljubica / Zlatar, Matija / Gruden-Pavlović, Maja / Dreuw, Andreas et al. | 2013
-
Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncationsParrish, Robert M. / Hohenstein, Edward G. / Sherrill, C. David et al. | 2013
-
Massively parallel implementations of coupled-cluster methods for electron spin resonance spectra. I. Isotropic hyperfine coupling tensors in large radicalsVerma, Prakash / Perera, Ajith / Morales, Jorge A. et al. | 2013
-
A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited statesYost, Shane R. / Kowalczyk, Tim / Van Voorhis, Troy et al. | 2013
-
Analyzing milestoning networks for molecular kinetics: Definitions, algorithms, and examplesViswanath, Shruthi / Kreuzer, Steven M. / Cardenas, Alfredo E. / Elber, Ron et al. | 2013
-
A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0Su, Neil Qiang / Adamo, Carlo / Xu, Xin et al. | 2013
-
Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular systemFukuda, Ikuo et al. | 2013
-
Mixed quantum/classical theory of rotationally and vibrationally inelastic scattering in space-fixed and body-fixed reference framesSemenov, Alexander / Babikov, Dmitri et al. | 2013
-
Quantized Hamiltonian dynamics captures the low-temperature regime of charge transport in molecular crystalsWang, Linjun / Akimov, Alexey V. / Chen, Liping / Prezhdo, Oleg V. et al. | 2013
-
Benchmark tests and spin adaptation for the particle-particle random phase approximationYang, Yang / van Aggelen, Helen / Steinmann, Stephan N. / Peng, Degao / Yang, Weitao et al. | 2013
-
Block correlated second order perturbation theory with a generalized valence bond reference functionXu, Enhua / Li, Shuhua et al. | 2013
- 174301
-
Pi and sigma double conjugations in boronyl polyboroene nanoribbons: Bn(BO)2- and Bn(BO)2 (nZhai, Hua-Jin et al. | 2013
-
Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomersBera, Partha P. / Head-Gordon, Martin / Lee, Timothy J. et al. | 2013
-
Time domain simulations of chemical bonding effects in surface-enhanced spectroscopyEl-Khoury, Patrick Z. / Bylaska, Eric J. / Hess, Wayne P. et al. | 2013
-
Mass-resolved two-photon and photoelectron spectra of ArXe in the region of Xe* 7p, 6p′, 6dRakcheeva, L. P. / Serdobintsev, P. Yu. / Belyaeva, A. A. / Shevkunov, I. A. / Melnikov, A. S. / Nakozina, A. A. / Pastor, A. A. / Khodorkovskii, M. A. et al. | 2013
-
Photodissociation mechanisms of the CO22+ dication studied using multi-state multiconfiguration second-order perturbation theoryZhang, Dongwen / Chen, Bo-Zhen / Huang, Ming-Bao / Meng, Qingyong / Tian, Zhiyuan et al. | 2013
-
An experimental and theoretical study of the electronic spectrum of HPS, a second row HNO analogGrimminger, Robert / Clouthier, Dennis J. / Tarroni, Riccardo / Wang, Zhong / Sears, Trevor J. et al. | 2013
-
Thiol-based molecular overlayers adsorbed on C60: Role of the end-group and charge state on the stability of the complexesChavira-Quintero, R. / Guirado-López, R. A. et al. | 2013
-
The structure of mixed 3He-4He droplets doped with OCS: A density functional approachLeal, Antonio / Mateo, David / Pi, Martí / Barranco, Manuel / Navarro, Jesús et al. | 2013
-
First-principles prediction of magnetic superatoms in 4d-transition-metal-doped magnesium clustersGe, Gui-Xian / Han, Yan / Wan, Jian-Guo / Zhao, Ji-Jun / Wang, Guang-Hou et al. | 2013
- 174310
-
Benzene analogues of (quasi-)planar M@BnHn compounds (MLi, Lifen et al. | 2013
-
Binary nucleation rates for ethanol/water mixtures in supersonic Laval nozzles: Analyses by the first and second nucleation theoremsTanimura, Shinobu / Pathak, Harshad / Wyslouzil, Barbara E. et al. | 2013
- 174312
-
IR mass-resolved spectroscopy of complexes without chromophore: Cyclohexanol·(H2O)n, nLeo´n, Iker et al. | 2013
- 174313
-
Ab initio structural and spectroscopic study of HPSx and HSPx (xYaghlane, Saida Ben et al. | 2013
-
Site-dependent Si KL23L23 resonant Auger electron spectra following inner-shell excitation of Cl3SiSi(CH3)3Suzuki, Isao H. / Endo, Hikari / Nagai, Kanae / Takahashi, Osamu / Tamenori, Yusuke / Nagaoka, Shin-ichi et al. | 2013
-
Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperaturesVidela, Pablo E. / Rossky, Peter J. / Laria, D. et al. | 2013
-
Spectroscopy and applications of the 3 3Σ+ electronic state of 39K85RbBanerjee, Jayita / Rahmlow, David / Carollo, Ryan / Bellos, Michael / Eyler, Edward E. / Gould, Phillip L. / Stwalley, William C. et al. | 2013
-
Dynamics of carbon-hydrogen and carbon-methyl exchanges in the collision of 3P atomic carbon with propeneLee, Shih-Huang / Chen, Wei-Kan / Chin, Chih-Hao / Huang, Wen-Jian et al. | 2013
-
The pure rotational spectrum of ruthenium monocarbide, RuC, and relativistic ab initio predictionsWang, Fang / Steimle, Timothy C. / Adam, Allan G. / Cheng, Lan / Stanton, John F. et al. | 2013
-
Pressure dependent stability and structure of carbon dioxide—A density functional study including long-range correctionsGohr, Sebastian / Grimme, Stefan / Söhnel, Tilo / Paulus, Beate / Schwerdtfeger, Peter et al. | 2013
-
Size distribution of associated clusters in liquid alcohols: Interpretation of simulation results in the frame of SAFT approachJaneček, Jiří / Paricaud, Patrice et al. | 2013
-
A computational investigation of attrition-enhanced chiral symmetry breaking in conglomerate crystalsRicci, Francesco / Stillinger, Frank H. / Debenedetti, Pablo G. et al. | 2013
-
Interactions in ion pairs of protic ionic liquids: Comparison with aprotic ionic liquidsTsuzuki, Seiji / Shinoda, Wataru / Miran, Md. Shah / Kinoshita, Hiroshi / Yasuda, Tomohiro / Watanabe, Masayoshi et al. | 2013
-
Liquid to solid nucleation via onion structure dropletsBarros, Kipton / Klein, W. et al. | 2013
-
Internal friction of hydrated soda-lime-silicate glassesReinsch, S. / Müller, R. / Deubener, J. / Behrens, H. et al. | 2013
- 174701
-
Large work function reduction by adsorption of a molecule with a negative electron affinity: Pyridine on ZnO(1010)Hofmann, Oliver T. et al. | 2013
-
A new (2 × 1) dimerized structure of monolayer 1T-molybdenum disulfide, studied from first principles calculationsHu, Ting / Li, Rui / Dong, Jinming et al. | 2013
-
A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surfaceErikat, I. A. / Hamad, B. A. et al. | 2013
-
Theoretical study of amino derivatives and anticancer platinum drug grafted on various carbon nanostructuresKraszewski, S. / Duverger, E. / Ramseyer, C. / Picaud, F. et al. | 2013
-
Phase separation in antisymmetric films: A molecular dynamics studyKrishnan, Raishma / Jaiswal, Prabhat K. / Puri, Sanjay et al. | 2013
-
Effect of confinement on the solid-liquid coexistence of Lennard-Jones FluidDas, Chandan K. / Singh, Jayant K. et al. | 2013
-
Water dissociation on Ni(100) and Ni(111): Effect of surface temperature on reactivitySeenivasan, H. / Tiwari, Ashwani K. et al. | 2013
-
Effective slippage on superhydrophobic trapezoidal groovesZhou, Jiajia / Asmolov, Evgeny S. / Schmid, Friederike / Vinogradova, Olga I. et al. | 2013
-
Structure formation in perfluoropentacene:diindenoperylene blends and its impact on transient effects in the optical properties studied in real-time during growthBroch, K. / Gerlach, A. / Lorch, C. / Dieterle, J. / Novák, J. / Hinderhofer, A. / Schreiber, F. et al. | 2013
-
Phononic crystals of spherical particles: A tight binding approachMattarelli, M. / Secchi, M. / Montagna, M. et al. | 2013
-
Favorable adsorption of capped amino acids on graphene substrate driven by desolvation effectDragneva, N. / Floriano, W. B. / Stauffer, D. / Mawhinney, R. C. / Fanchini, G. / Rubel, O. et al. | 2013
-
Thermal transpiration through single walled carbon nanotubes and graphene channelsThekkethala, Joe Francis / Sathian, Sarith P. et al. | 2013
-
Droplet size distributions in turbulent emulsions: Breakup criteria and surfactant effects from direct numerical simulationsSkartlien, R. / Sollum, E. / Schumann, H. et al. | 2013
-
Phase diagrams of Janus fluids with up-down constrained orientationsFantoni, Riccardo / Giacometti, Achille / Maestre, Miguel Ángel G. / Santos, Andrés et al. | 2013
-
Impurity effects on polaron-exciton formation in conjugated polymersRibeiro, Luiz Antonio / da Cunha, Wiliam Ferreira / de Oliveira Neto, Pedro Henrique / Gargano, Ricardo / e Silva, Geraldo Magela et al. | 2013
-
An atomistic description of the high-field degradation of dielectric polyethyleneBealing, Clive R. / Ramprasad, R. et al. | 2013
-
Dynamics of polymer adsorption from dilute solution in shear flow near a planar wallDutta, Sarit / Dorfman, Kevin D. / Kumar, Satish et al. | 2013
-
Theory of polymer-dispersed cholesteric liquid crystalsMatsuyama, Akihiko et al. | 2013
-
Dynamic neutron scattering from conformational dynamics. I. Theory and Markov modelsLindner, Benjamin / Yi, Zheng / Prinz, Jan-Hendrik / Smith, Jeremy C. / Noé, Frank et al. | 2013
-
Dynamic neutron scattering from conformational dynamics. II. Application using molecular dynamics simulation and Markov modelingYi, Zheng / Lindner, Benjamin / Prinz, Jan-Hendrik / Noé, Frank / Smith, Jeremy C. et al. | 2013
-
Vibrational spectroscopy of water in hydrated lipid multi-bilayers. III. Water clustering and vibrational energy transferGruenbaum, S. M. / Skinner, J. L. et al. | 2013
-
Stochastic dynamics of small ensembles of non-processive molecular motors: The parallel cluster modelErdmann, Thorsten / Albert, Philipp J. / Schwarz, Ulrich S. et al. | 2013
-
Note: Evidence against 2D-Ising criticality in aqueous solutions with added saltTroncoso, Jacobo / Cerdeiriña, Claudio A. et al. | 2013
-
Publisher's Note: “Electron affinities and ionisation potentials for atoms via ‘benchmark’ tdDFT calculations with and without exchange kernels” [Gould, Tim / Dobson, John F. et al. | 2013
-
Benzene analogues of (quasi-)planar M@BnHn compounds (M = V−, Cr, Mn+): A theoretical investigationLi, Lifen / Xu, Chang / Jin, Baokang / Cheng, Longjiu / 李丽芬 / 徐畅 / 金葆康 / 程龙玖 et al. | 2013
-
Large work function reduction by adsorption of a molecule with a negative electron affinity: Pyridine on ZnO$(10\bar{1}0)$Hofmann, Oliver T. / Deinert, Jan-Christoph / Xu, Yong / Rinke, Patrick / Stähler, Julia / Wolf, Martin / Scheffler, Matthias et al. | 2013
-
Comment on “Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set” [J. Chem. Phys. 139, 114104 (2013)]Brandbyge, Mads et al. | 2014
-
Pi and sigma double conjugations in boronyl polyboroene nanoribbons: Bn(BO)2− and Bn(BO)2 (n = 5−12)Zhai, Hua-Jin / Chen, Qiang / Bai, Hui / Lu, Hai-Gang / Li, Wei-Li / Li, Si-Dian / Wang, Lai-Sheng et al. | 2013
-
Ab initio structural and spectroscopic study of HPSx and HSPx (x = 0,+1,−1) in the gas phaseYaghlane, Saida Ben / Cotton, C. Eric / Francisco, Joseph S. / Linguerri, Roberto / Hochlaf, Majdi et al. | 2013
-
IR mass-resolved spectroscopy of complexes without chromophore: Cyclohexanol·(H2O)n, n = 1–3 and cyclohexanol dimerLeón, Iker / Montero, Raúl / Longarte, Asier / Fernández, José A. et al. | 2013