An ab initio theoretical prediction: An antiaromatic ring π-dihydrogen bond accompanied by two secondary interactions in a “wheel with a pair of pedals” shaped complex FH&cellip;C4H4&cellip;HF (Englisch)
Nationallizenz
- Neue Suche nach: Wu, Di
- Neue Suche nach: Li, Zhi-Ru
- Neue Suche nach: Hao, Xi-Yun
- Neue Suche nach: Jalbout, A. F.
- Neue Suche nach: Adamowicz, L.
- Neue Suche nach: Li, Ru-Jiao
- Neue Suche nach: Sun, Chia-Chung
- Neue Suche nach: Wu, Di
- Neue Suche nach: Li, Zhi-Ru
- Neue Suche nach: Hao, Xi-Yun
- Neue Suche nach: Jalbout, A. F.
- Neue Suche nach: Adamowicz, L.
- Neue Suche nach: Li, Ru-Jiao
- Neue Suche nach: Sun, Chia-Chung
In:
The Journal of Chemical Physics
;
120
, 3
;
1330-1335
;
2004
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:An ab initio theoretical prediction: An antiaromatic ring π-dihydrogen bond accompanied by two secondary interactions in a “wheel with a pair of pedals” shaped complex FH&cellip;C4H4&cellip;HF
-
Beteiligte:Wu, Di ( Autor:in ) / Li, Zhi-Ru ( Autor:in ) / Hao, Xi-Yun ( Autor:in ) / Jalbout, A. F. ( Autor:in ) / Adamowicz, L. ( Autor:in ) / Li, Ru-Jiao ( Autor:in ) / Sun, Chia-Chung ( Autor:in )
-
Erschienen in:The Journal of Chemical Physics ; 120, 3 ; 1330-1335
-
Verlag:
- Neue Suche nach: American Institute of Physics
-
Erscheinungsdatum:15.01.2004
-
ISSN:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Datenquelle:
Inhaltsverzeichnis – Band 120, Ausgabe 3
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.
- 1145
-
Quantum mechanical map for protein-ligand binding with application to b-trypsin-benzamidine complexZhang, Da W. et al. | 2004
- 1145
-
Quantum mechanical map for protein-ligand binding with application to β-trypsin/benzamidine complexZhang, Da W. / Xiang, Yun / Gao, Ai M. / Zhang, John Z. H. et al. | 2004
- 1149
-
Isotropic-liquid crystalline phase diagram of a CdSe nanorod solutionLi, Liang-shi / Marjanska, Malgorzata / Park, Gregory H. J. / Pines, Alexander / Alivisatos, A. Paul et al. | 2004
- 1153
-
Rules for minimal atomic multipole expansion of molecular fieldsTsiper, E. V. / Burke, K. et al. | 2004
- 1157
-
Capillary force in atomic force microscopyJang, Joonkyung / Schatz, George C. / Ratner, Mark A. et al. | 2004
- 1161
-
Full S matrix calculation via a single real-symmetric Lanczos recursion: The Lanczos artificial boundary inhomogeneity methodZhang, Hong / Smith, Sean C. et al. | 2004
- 1164
-
Vibrational mode selectivity in hyperfine interactions: Polarization quantum beat spectroscopy of HCF(A˜1A″)Ionescu, Ionela / Fan, Haiyan / Annesley, Chris / Xin, Ju / Reid, Scott A. et al. | 2004
- 1168
-
Infrared matrix-isolation spectroscopy using pulsed deposition of p-H2Wu, Yu-Jong / Yang, Xueming / Lee, Yuan-Pern et al. | 2004
- 1172
-
Theory of time-resolved photoelectron imaging. Comparison of a density functional with a time-dependent density functional approachSuzuki, Yoshi-ichi / Seideman, Tamar / Stener, Mauro et al. | 2004
- 1181
-
Energy conserving approximations to the quantum potential: Dynamics with linearized quantum forceGarashchuk, Sophya / Rassolov, Vitaly A. et al. | 2004
- 1191
-
Wavelet treatment of structure and thermodynamics of simple liquidsChuev, G. N. / Fedorov, M. V. et al. | 2004
- 1197
-
Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential methodFreitag, Mark A. / Hillman, Brandon / Agrawal, Anubhav / Gordon, Mark S. et al. | 2004
- 1203
-
Ab initio torsional potential and transition frequencies of acetaldehydeCsa´sza´r, Attila G. / Szalay, Viktor / Senent, Maria L. et al. | 2004
- 1208
-
A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from p,p* triplet donors to 1,3,5,7-cyclooctatetraeneFrutos, Luis Manuel et al. | 2004
- 1208
-
A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from π,π* triplet donors to 1,3,5,7-cyclooctatetraeneFrutos, Luis Manuel / Castan˜o, Obis / Andre´s, Jose´ Luis / Mercha´n, Manuela / Acun˜a, A. Ulises et al. | 2004
- 1217
-
DFT:B3LYP ab initio molecular dynamics study of the Zundel and Eigen proton complexes, H5O2+ and H9O4+, in the triplet state in gas phase and solutionTulub, Alexander A. et al. | 2004
- 1223
-
A concerted three-body formation X+Y+C2H4 in the photodissociation of CH2XCH2Y (X,Y=Br,Cl) at 193 nmLee, Ya-Rong / Chen, Cheng-Chu / Lin, Shen-Maw et al. | 2004
- 1231
-
Quantum wave packet and quasiclassical trajectory studies of OH+CO: Influence of the reactant channel well on thermal rate constantsMedvedev, Dmitry M. / Gray, Stephen K. / Goldfield, Evelyn M. / Lakin, Matthew J. / Troya, Diego / Schatz, George C. et al. | 2004
- 1239
-
Laser-induced fluorescence spectroscopy of 3,4,9,10-perylenetetracarboxylic-dianhydrid in helium nanodropletsWewer, M. / Stienkemeier, F. et al. | 2004
- 1245
-
CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azuleneMurakami, Akinori / Kobayashi, Takao / Goldberg, Alexander / Nakamura, Shinichiro et al. | 2004
- 1253
-
Activation barriers and rate constants for hydration of platinum and palladium square-planar complexes: An ab initio studyBurda, Jaroslav V. / Zeizinger, Michal / Leszczynski, Jerzy et al. | 2004
- 1263
-
Zero kinetic energy photoelectron study of SO2+(X&hthinsp;2A1) using coherent extreme ultraviolet radiationMo, Yuxiang / Yang, Jie / Chen, Guanying et al. | 2004
- 1271
-
Nonadiabatic interactions in wave packet dynamics of the bromoacetyl chloride photodissociationLasorne, B. / Bacchus-Montabonel, M.-C. / Vaeck, N. / Desouter-Lecomte, M. et al. | 2004
- 1279
-
The dissociation adiabaticity parameter and the strong field dissociation of HCl+Paci, Jeffrey T. / Wardlaw, David M. et al. | 2004
- 1292
-
Franck–Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicityMok, Daniel K. W. / Lee, Edmond P. F. / Chau, Foo-tim / Dyke, John M. et al. | 2004
- 1306
-
A study of the mode-selective trans–cis isomerization in HONO using ab initio methodologyRichter, Falk / Hochlaf, Majdi / Rosmus, Pavel / Gatti, Fabien / Meyer, Hans-Dieter et al. | 2004
- 1318
-
Improved LeRoy–Bernstein near-dissociation expansion formula, and prospect for photoassociation spectroscopyComparat, Daniel et al. | 2004
- 1330
-
An ab initio theoretical prediction: An antiaromatic ring π-dihydrogen bond accompanied by two secondary interactions in a “wheel with a pair of pedals” shaped complex FH&cellip;C4H4&cellip;HFWu, Di / Li, Zhi-Ru / Hao, Xi-Yun / Jalbout, A. F. / Adamowicz, L. / Li, Ru-Jiao / Sun, Chia-Chung et al. | 2004
- 1330
-
An ab initio theoretical prediction:An antiaromatic ring p-dihydrogen bond accompanied by two secondary interactions in a "wheel with a pair of pedals" shaped complex FHcentered ellipsisC4H4centered ellipsisHFWu, Di et al. | 2004
- 1336
-
Electron and nuclear dynamics of molecular clusters in ultraintense laser fields. I. Extreme multielectron ionizationLast, Isidore / Jortner, Joshua et al. | 2004
- 1348
-
Electron and nuclear dynamics of molecular clusters in ultraintense laser fields. II. Electron dynamics and outer ionization of the nanoplasmaLast, Isidore / Jortner, Joshua et al. | 2004
- 1361
-
Applications of π-photon-induced transparency in two-frequency pulse electron paramagnetic resonance experimentsFedin, Matvey / Ka¨lin, Moritz / Gromov, Igor / Schweiger, Arthur et al. | 2004
- 1361
-
Applications of p-photon-induced transparency in two-frequency pulse electron paramagnetic resonance experimentsFedin, Matvey et al. | 2004
- 1369
-
Solvatochromic and thermochromic shifts of electronic spectra of polar solute molecules in a mixture of polar and nonpolar solvent; the role of solvent–solvent interactionsGorbatsevich, Sergej K. / Smirnova, Olga Yu. et al. | 2004
- 1375
-
Dipole solvation in dielectricsMatyushov, Dmitry V. et al. | 2004
- 1383
-
Environmental swap energy and role of configurational entropy in transfer of small molecules from water into alkanesSmejtek, Pavel / Word, Robert C. et al. | 2004
- 1395
-
Molecular-dynamics studies of surface of ice IhIkeda-Fukazawa, Tomoko / Kawamura, Katsuyuki et al. | 2004
- 1402
-
Ion mobilities and microscopic dynamics in liquid (Li,K)ClMorgan, Ben / Madden, Paul A. et al. | 2004
- 1414
-
Photochemistry in the charge transfer and neutral excited states of HCl in Xe and Kr matricesBerghof, V. / Gudipati, M. S. / Schwentner, N. et al. | 2004
- 1426
-
Dynamic light scattering in liquid and supercooled diphenylmethaneRubio, J. E. F. / Baonza, V. G. / Taravillo, M. / Nu´n˜ez, J. / Ca´ceres, M. et al. | 2004
- 1436
-
Low temperature electron transfer in strongly condensed phaseAnkerhold, Joachim / Lehle, Hartwig et al. | 2004
- 1450
-
Experimental CC stretching phonon dispersion curves and electron phonon coupling in polyene derivativesBianco, A. / Del Zoppo, M. / Zerbi, G. et al. | 2004
- 1458
-
A fully self-consistent treatment of collective fluctuations in quantum liquidsRabani, Eran / Reichman, David R. et al. | 2004
- 1466
-
Nonresonant holeburning in the Terahertz range: Brownian oscillator modelHa¨berle, Uli / Diezemann, Gregor et al. | 2004
- 1477
-
Non-Gaussian statistics of amide I mode frequency fluctuation of N-methylacetamide in methanol solution: Linear and nonlinear vibrational spectraKwac, Kijeong / Lee, Hochan / Cho, Minhaeng et al. | 2004
- 1491
-
Semiclassical calculation of the vibrational echoNoid, W. G. / Ezra, Gregory S. / Loring, Roger F. et al. | 2004
- 1500
-
Charge transfer mechanism in hybrid bulk heterojunction compositesKucur, Erol / Riegler, Ju¨rgen / Urban, Gerald A. / Nann, Thomas et al. | 2004
- 1506
-
Attraction-driven disorder in a hard-core colloidal monolayerHuerta, Adrian / Naumis, Gerardo G. / Wasan, Darsh T. / Henderson, Douglas / Trokhymchuk, Andrij et al. | 2004
- 1511
-
Surface nuclear spin relaxation of 199HgRomalis, M. V. / Lin, L. et al. | 2004
- 1516
-
Adsorption, desorption, and clustering of H2O on Pt(111)Daschbach, John L. / Peden, Brandon M. / Smith, R. Scott / Kay, Bruce D. et al. | 2004
- 1524
-
Adsorption and order formation of colloidal nanoparticles on a substrate: A Brownian dynamics studyMiyahara, Minoru / Watanabe, Satoshi / Gotoh, Yoshiaki / Higashitani, Ko et al. | 2004
- 1535
-
Interfacial statistical geometry: Fluids adsorbed in wedges and at edgesHenderson, J. R. et al. | 2004
- 1542
-
Theoretical analysis of electron transport through organic moleculesTomfohr, John / Sankey, Otto F. et al. | 2004
- 1555
-
Indirect adsorbate–adsorbate interactions mediated through the surface electronic structure of the Si(100) surfaceWidjaja, Yuniarto / Musgrave, Charles B. et al. | 2004
- 1560
-
The chemical shifts of Xe in the cages of clathrate hydrate Structures I and IIStueber, Dirk / Jameson, Cynthia J. et al. | 2004
- 1572
-
The dynamics of endohedral complex formation in surface pick-up scattering as probed by kinetic energy distributions: Experiment and model calculation for Cs(commat)C60+Kaplan, A. et al. | 2004
- 1572
-
The dynamics of endohedral complex formation in surface pick-up scattering as probed by kinetic energy distributions: Experiment and model calculation for Cs&at;C60+Kaplan, A. / Manor, Y. / Bekkerman, A. / Tsipinyuk, B. / Kolodney, E. et al. | 2004
- 1585
-
Surface-plasmon-resonance-enhanced cavity ring-down detectionPipino, Andrew C. R. / Woodward, John T. / Meuse, Curtis W. / Silin, Vitalii et al. | 2004
- 1594
-
Bead–bead interaction parameters in dissipative particle dynamics: Relation to bead-size, solubility parameter, and surface tensionMaiti, Amitesh / McGrother, Simon et al. | 2004
- 1602
-
Contact pair dynamics during folding of two small proteins: Chicken villin head piece and the Alzheimer protein β-amyloidMukherjee, Arnab / Bagchi, Biman et al. | 2004
- 1602
-
Contact pair dynamics during folding of two small proteins: Chicken villin head piece and the Alzheimer protein b-amyloidMukherjee, Arnab et al. | 2004
- 1613
-
Vacuum-ultraviolet spectroscopy of poly(methylphenylsilylene)Phifer, Carol C. / Thomes, William J. / Simmons-Potter, Kelly / Potter, B. G. et al. | 2004
- 1617
-
Spatial regimes in the dynamics of polyolefins: Collective motionNeelakantan, Arun / Maranas, Janna K. et al. | 2004
- 1627
-
The behavior of the form factor in two dimensions for linear polymers in different regimesHarnett, Sr. Joan / Bishop, Marvin et al. | 2004
- 1632
-
Thermodiffusion of interacting colloids. I. A statistical thermodynamics approachDhont, Jan K. G. et al. | 2004
- 1642
-
Thermodiffusion of interacting colloids. II. A microscopic approachDhont, Jan K. G. et al. | 2004
- 1654
-
The melting lines of model silicon calculated from coexisting solid–liquid phasesYoo, S. / Zeng, X. C. / Morris, James R. et al. | 2004
- 1657
-
Comment on “An interpretation of the low-frequency spectrum of liquid water” [J. Chem. Phys. 118, 452 (2003)]De Santis, Alberto / Ercoli, Alessandro / Rocca, Dario et al. | 2004
- 1659
-
Response to “Comment on ‘An interpretation of the low-frequency spectrum of liquid water’ ” [J. Chem. Phys. 118, 452 (2003)]Padro´, Joan´ A`ngel / Martı´, Jordi et al. | 2004
- 1661
-
Erratum: On the structure of polyelectrolyte solutions near the idealized counterion condensation threshold [J. Chem. Phys. 116, 5315 (2002)]Donley, James P. et al. | 2004