 anno 2008 volume 129 fascicolo 16 : 85 articoli trovati |
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Anderson Roger W., Aquilanti Vincenzo, Ferreira Cristiane Da Silva
Exact computation and large angular momentum asymptotics of 3nj symbols: Semiclassical disentangling of spin networks.
The Journal of chemical physics pp:161101-161105
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Jadhao Vikram, Makri Nancy
Iterative Monte Carlo for quantum dynamics.
The Journal of chemical physics pp:161102-161104
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Okino Tomoya, Yamanouchi Kaoru, Shimizu Toshihiko, Ma Ri, Nabekawa Yasuo, Midorikawa Katsumi
Attosecond nonlinear Fourier transformation spectroscopy of CO[sub 2] in extreme ultraviolet wavelength region.
The Journal of chemical physics pp:161103-161104
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Balabin Roman M.
Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane.
The Journal of chemical physics pp:164101-164105
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Hagen Sebastian, Kate Peter, Leyssner Felix, Nandi Dhananjay, Wolf Martin, Tegeder Petra
Excitation mechanism in the photoisomerization of a surface-bound azobenzene derivative: Role of the metallic substrate.
The Journal of chemical physics pp:164102-164108
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Wu Jianming, Xu Xin
Improving the B3LYP bond energies by using the X1 method.
The Journal of chemical physics pp:164103-164111
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Srepusharawoot Pornjuk, Araujo C. Moyses, Blomqvist Andreas, Scheicher Ralph H., Ahuja Rajeev
A comparative investigation of H[sub 2] adsorption strength in Cd- and Zn-based metal organic framework-5.
The Journal of chemical physics pp:164104-164105
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Rohr Daniel R., Pernal Katarzyna, Gritsenko Oleg V., Baerends Evert Jan
A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation.
The Journal of chemical physics pp:164105-164111
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Reinhardt P., Zhang H., Ma J., Malrieu J. P.
A local contracted treatment of single and double excitations.
The Journal of chemical physics pp:164106-164109
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Njegic Bosiljka, Gordon Mark S.
Predicting accurate vibrational frequencies for highly anharmonic systems.
The Journal of chemical physics pp:164107-164113
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Rinaldo David, Tian Li, Harvey Jeremy N., Friesner Richard A.
Density functional localized orbital corrections for transition metals.
The Journal of chemical physics pp:164108-164123
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Snook Ian, Per Manolo C., Russo Salvy P.
An analysis of the correlation energy contribution to the interaction energy of inert gas dimers.
The Journal of chemical physics pp:164109-5
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Thorvaldsen Andreas J., Ruud Kenneth, Rizzo Antonio, Coriani Sonia
Analytical calculations of frequency-dependent hypermagnetizabilities and Cotton--Mouton constants using London atomic orbitals.
The Journal of chemical physics pp:164110-164114
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Shao Junfeng, Lei Yibo, Wen Zhenyi, Dou Yusheng, Wang Zhisong
Nonadiabatic simulation study of photoisomerization of azobenzene: Detailed mechanism and load-resisting capacity.
The Journal of chemical physics pp:164111-164119
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Cooke Ben, Schmidler Scott C.
Preserving the Boltzmann ensemble in replica-exchange molecular dynamics.
The Journal of chemical physics pp:164112-164117
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Li Xiaofei, Lettieri S., Wentzel N., Gunton J. D.
Phase diagram of a model of nanoparticles in electrolyte solutions.
The Journal of chemical physics pp:164113-164116
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Mandado Marcos, Grana Ana M., Perez-juste Ignacio
Aromaticity in spin-polarized systems: Can rings be simultaneously alpha aromatic and beta antiaromatic?.
The Journal of chemical physics pp:164114-164117
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Burkatzki M., Filippi Claudia, Dolg M.
Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations.
The Journal of chemical physics pp:164115-164117
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Jung Kwangsub, Cho Maenghyo
An explicit algorithm for fully flexible unit cell simulation with recursive thermostat chains.
The Journal of chemical physics pp:164116-11
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Cho Y. J., Lee W. J., Kim C. Y., Cho M. H., Kim H., Lee H. J., Moon D. W., Kang H. J.
Band gap change and interfacial reaction in Hf-silicate film grown on Ge(001).
The Journal of chemical physics pp:164117-4
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Mitric Roland, Werner Ute, Bonacic-koutecky Vlasta
Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline.
The Journal of chemical physics pp:164118-164119
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Stopkowicz Stella, Gauss Jurgen
Relativistic corrections to electrical first-order properties using direct perturbation theory.
The Journal of chemical physics pp:164119-164119
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Elliott Nicola L., Fitzpatrick James A. J., Western Colin M.
Sub-Doppler spectroscopy of the [A-tilde] [sup 2] Sigma[sup +] - X-tilde [sup 2] Pi and B-tilde [sup 2] Pi - X-tilde [sup 2] Pi transitions of NCO.
The Journal of chemical physics pp:164301-164313
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Maciel Glauciete S., Barreto Patricia R. P., Palazzetti Federico, Lombardi Andrea, Aquilanti Vincenzo
A quantum chemical study of H[sub 2]S[sub 2]: Intramolecular torsional mode and intermolecular interactions with rare gases.
The Journal of chemical physics pp:164302-164310
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Barth Ingo, Serrano-andres Luis, Seideman Tamar
Nonadiabatic orientation, toroidal current, and induced magnetic field in BeO molecules.
The Journal of chemical physics pp:164303-164312
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Lu I. Chung, Chen Wei Kan, Huang Wen Jian, Lee Shih Huang
Dynamics of the reaction C([sup 3]P) + SiH[sub 4]: Experiments and calculations.
The Journal of chemical physics pp:164304-164310
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Lewis B. R., Baldwin K. G. H., Sprengers J. P., Ubachs W., Stark G., Yoshino K.
Optical observation of the C, 3s sigma[sub g]F[sub 3], and 3p pi[sub u]G[sub 3] [sup 3] Pi[sub u] states of N[sub 2].
The Journal of chemical physics pp:164305-164315
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Lewis B. R., Heays A. N., Gibson S. T., Lefebvre-brion H., Lefebvre R.
A coupled-channel model of the [sup 3] Pi[sub u] states of N[sub 2]: Structure and interactions of the 3s sigma[sub g]F[sub 3] [sup 3] Pi[sub u] and 3p pi[sub u]G[sub 3] [sup 3] Pi[sub u] Rydberg states.
The Journal of chemical physics pp:164306-164310
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Ndome H., Hochlaf M., Lewis B. R., Heays A. N., Gibson S. T., Lefebvre-brion H.
Sign reversal of the spin-orbit constant for the C [sup 3] Pi[sub u] state of N[sub 2].
The Journal of chemical physics pp:164307-4
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Tashiro Motomichi
Electron scattering from gas-phase glycine molecules.
The Journal of chemical physics pp:164308-164309
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Abe Minori, Suzuki Tatsuya, Fujii Yasuhiko, Hada Masahiko, Hirao Kimihiko
An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations.
The Journal of chemical physics pp:164309-7
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Jungen Ch, Pratt S. T.
Renner--Teller interactions in the vibrational autoionization of polyatomic molecules.
The Journal of chemical physics pp:164310-164311
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Jungen Ch, Pratt S. T.
Renner--Teller interactions in the dissociative recombination of HCO[sup +].
The Journal of chemical physics pp:164311-164319
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Kreckel Holger, Bing Dennis, Reinhardt Sascha, Petrignani Annemieke, Berg Max, Wolf Andreas
Chemical probing spectroscopy of H[sub 3][sup +] above the barrier to linearity.
The Journal of chemical physics pp:164312-164319
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Kvaran Agust, Wang Huasheng, Matthiasson Kristjan, Bodi Andras, Jonsson Erlendur
Two-dimensional (2 + n) resonance enhanced multiphoton ionization of HCl: Photorupture channels via the F [sup 1] Delta[sub 2] Rydberg state and ab initio spectra.
The Journal of chemical physics pp:164313-11
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Jovan Jose K., Gadre Shridhar R.
Electrostatic guidelines and molecular tailoring for density functional investigation of structures and energetics of (Li)[sub n] clusters.
The Journal of chemical physics pp:164314-10
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Beswick J. Alberto, Zare Richard N.
On the quantum and quasiclassical angular distributions of photofragments.
The Journal of chemical physics pp:164315-164319
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Safi Z. S., Losada J. C., Benito R. M., Borondo F.
Frequency analysis of the molecular vibrations of HCP.
The Journal of chemical physics pp:164316-164317
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Sibert George L. B., Iii
The effects of asymmetric motions on the tunneling splittings in formic acid dimer.
The Journal of chemical physics pp:164317-164319
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Steimle Timothy C., Wang Hailing, Gengler Jamie J., Stoll Michael, Meijer Gerard
The Zeeman effect in the (0,0) band of the A [sup 7] Pi - X [sup 7] Sigma[sup +] transition of manganese monohydride, MnH.
The Journal of chemical physics pp:164318-6
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Jedlovszky Pal, Idrissi Abdenacer
Hydration free energy difference of acetone, acetamide, and urea.
The Journal of chemical physics pp:164501-164507
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Vollmer J.
Phase separation under ultraslow cooling: Onset of nucleation.
The Journal of chemical physics pp:164502-164508
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Lamperski Stanislaw, Klos Jacek
Grand canonical Monte Carlo investigations of electrical double layer in molten salts.
The Journal of chemical physics pp:164503-164507
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Veld Pieter J., Horsch Mark A., Lechman Jeremy B., Grest Gary S.
Liquid-vapor coexistence for nanoparticles of various size.
The Journal of chemical physics pp:164504-164507
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Glover William J., Larsen Ross E., Schwartz Benjamin J.
The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
The Journal of chemical physics pp:164505-164520
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Botan Virgiliu, Hamm Peter
Intramolecular vibrational energy relaxation in nitrous acid (HONO).
The Journal of chemical physics pp:164506-164507
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De Souza Vanessa K., Wales David J.
Energy landscapes for diffusion: Analysis of cage-breaking processes.
The Journal of chemical physics pp:164507-164513
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Khanpour Mehrdad, Hashim Rauzah
Approximate analytical structure and thermodynamics for penetrable sphere fluids using effective hard spheres.
The Journal of chemical physics pp:164508-5
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Kundu Shyamal Kumar, Okudaira Shun, Kosuge Masanori, Shinyashiki Naoki, Yagihara Shin
Broadband dielectric spectroscopy of a nematic liquid crystal in benzene.
The Journal of chemical physics pp:164509-6
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Sear Richard P.
Continuity of the nucleation of bulk and surface phases.
The Journal of chemical physics pp:164510-164516
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Assoud Lahcen, Messina Rene, Lowen Hartmut
Binary crystals in two-dimensional two-component Yukawa mixtures.
The Journal of chemical physics pp:164511-164518
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Idrissi Abdenacer, Damay Pierre, Yukichi Kitamura, Jedlovszky Pal
Self-association of urea in aqueous solutions: A Voronoi polyhedron analysis study.
The Journal of chemical physics pp:164512-164519
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Knight Chris, Singer Sherwin J.
Hydrogen bond ordering in ice V and the transition to ice XIII.
The Journal of chemical physics pp:164513-10
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Chirot Fabien, Feiden Pierre, Zamith Sebastien, Labastie Pierre, L'hermite Jean Marc
A novel experimental method for the measurement of the caloric curves of clusters.
The Journal of chemical physics pp:164514-164519
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Kashchiev Dimo
Toward a better description of the nucleation rate of crystals and crystalline monolayers.
The Journal of chemical physics pp:164701-164715
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Zhang Z. Y., Wu X. L., Xu L. L., Shen J. C., Siu G. G., Chu Paul K.
Synthesis, growth mechanism, and light-emission properties of twisted SiO[sub 2] nanobelts and nanosprings.
The Journal of chemical physics pp:164702-164706
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Politano A., Formoso V., Chiarello G.
Alkali-promoted CO dissociation on Cu(111) and Ni(111) at room temperature.
The Journal of chemical physics pp:164703-164705
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Yokoyama Takashi, Tomita Yuuki
Temperature dependence of conformation and self-assembly of Pt-TBPP on Ag(110).
The Journal of chemical physics pp:164704-164707
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Gao W., Zheng W. T., Jiang Q.
Dehydrogenation of benzene on Pt(111) surface.
The Journal of chemical physics pp:164705-164708
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Kohale Swapnil C., Khare Rajesh
Molecular simulation of cooperative hydrodynamic effects in motion of a periodic array of spheres between parallel walls.
The Journal of chemical physics pp:164706-164709
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Du Wenhan, Wang Bing, Xu Lei, Hu Zhenpeng, Cui Xuefeng, Pan B. C., Yang Jinlong, Hou J. G.
Identifying atomic geometry and electronic structure of (2 x 3)-Sr/Si(100) surface and its initial oxidation.
The Journal of chemical physics pp:164707-164707
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Halverson Jonathan D., Maldarelli Charles, Couzis Alexander, Koplik Joel
A molecular dynamics study of the motion of a nanodroplet of pure liquid on a wetting gradient.
The Journal of chemical physics pp:164708-164712
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Bhatia Suresh K., Nicholson David
Friction based modeling of multicomponent transport at the nanoscale.
The Journal of chemical physics pp:164709-164712
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De Villeneuve V. W. A., Van Leeuwen J. M. J., Van Saarloos W., Lekkerkerker H. N. W.
Statistics of fluctuating colloidal fluid-fluid interfaces.
The Journal of chemical physics pp:164710-164711
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Beaudet Todd D., Casula Michele, Kim Jeongnim, Sorella Sandro, Martin Richard M.
Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study.
The Journal of chemical physics pp:164711-10
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Wells Brad A., Chaffee Alan L.
Gas binding to Au[sub 13], Au[sub 12]Pd, and Au[sub 11]Pd[sub 2] nanoclusters in the context of catalytic oxidation and reduction reactions.
The Journal of chemical physics pp:164712-10
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Zhang Hui, Zhao Jing Tai, Grin Yu, Wang Xiao Jun, Tang Mei Bo, Man Zhen Yong, Chen Hao Hong, Yang Xin Xin
A new type of thermoelectric material, EuZn[sub 2]Sb[sub 2].
The Journal of chemical physics pp:164713-164715
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Wang Qian, Sun Qiang, Jena P.
Ligand induced ferromagnetism in ZnO nanostructures.
The Journal of chemical physics pp:164714-164715
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Van Den Pol E., Thies-weesie D. M. E., Petukhov A. V., Vroege G. J., Kvashnina K.
Influence of polydispersity on the phase behavior of colloidal goethite.
The Journal of chemical physics pp:164715-164718
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Barford William, Paiboonvorachat Nattapong
Excitons in conjugated polymers: Wavefunctions, symmetries, and quantum numbers.
The Journal of chemical physics pp:164716-10
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Gamba Z.
Macroscopic electrostatic potentials and interactions in self-assembled molecular bilayers: The case of Newton black films.
The Journal of chemical physics pp:164901-164911
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Ida Daichi, Yoshizaki Takenao
Some comments on the second virial coefficient of semiflexible polymers.
The Journal of chemical physics pp:164902-164905
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Dai Yafei, Blaisten-barojas Estela
Energetics, structure, and charge distribution of reduced and oxidized n-pyrrole oligomers: A density functional approach.
The Journal of chemical physics pp:164903-164908
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Goel Teena, Patra Chandra Nath, Mukherjee Tulsi, Chakravarty Charusita
Excess entropy scaling of transport properties of Lennard-Jones chains.
The Journal of chemical physics pp:164904-164909
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Lukes Vladimir, Solc Roland, Barbatti Mario, Elstner Marcus, Lischka Hans, Kauffmann Harald Friedrich
Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach.
The Journal of chemical physics pp:164905-164912
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Muller Marcus, Daoulas Kostas Ch
Single-chain dynamics in a homogeneous melt and a lamellar microphase: A comparison between Smart Monte Carlo dynamics, slithering-snake dynamics, and slip-link dynamics.
The Journal of chemical physics pp:164906-164918
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Rosch Thomas W., Errington Jeffrey R.
Fluid phase behavior of a model colloid-polymer mixture: Influence of polymer size and interaction strength.
The Journal of chemical physics pp:164907-164909
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Vadnais Richard, Beaudoin Marc Andre, Soldera Armand
Study of the influence of ester orientation on the thermal stability of the smectic C phase: Simulation investigation.
The Journal of chemical physics pp:164908-7
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Kuwahara Hiroyuki, Mura Ivan
An efficient and exact stochastic simulation method to analyze rare events in biochemical systems.
The Journal of chemical physics pp:165101-165110
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Lim Wilber, Ng Siow Yee, Lee Chinchai, Feng Yuan Ping, Van Der Maarel Johan R. C.
Conformational response of supercoiled DNA to confinement in a nanochannel.
The Journal of chemical physics pp:165102-165106
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Ambjornsson Tobias, Silbey Robert J.
Diffusion of two particles with a finite interaction potential in one dimension.
The Journal of chemical physics pp:165103-165107
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Kim Eunae, Yang Changwon, Jang Soonmin, Pak Youngshang
Free energy landscapes of a highly structured beta-hairpin peptide and its single mutant.
The Journal of chemical physics pp:165104-165105
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Gonzalez O., Li J.
Modeling the sequence-dependent diffusion coefficients of short DNA molecules.
The Journal of chemical physics pp:165105-165112
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Zhang Qun, Mao Rui, Chen Yang
On the photofragmentation of SF[sub 2][sup +]: Experimental evidence for a predissociation channel.
The Journal of chemical physics pp:166101-166102
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Han Hui Li, Li Yong, Zhang Xian Zhou, Shi Ting Yun
Publisher's Note: ``Binding energy and geometry of e[sup +]A (A = Li,Na) by the hyperspherical approach'' [J. Chem. Phys. [bold 128], 244314 (2008)].
The Journal of chemical physics pp:169901-169902
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