Journal of Chemical Physics

Journal of Chemical Physics, Vol.116, No.22 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (51 articles)

9559 - 9569	New exchange-correlation density functionals: The role of the kinetic-energy density Boese AD, Handy NC
9570 - 9573	A correlation of exchange energy-exchange potential at the nucleus in atoms Sen KD
9574 - 9577	Kinetics of escape through a small hole Grigoriev IV, Makhnovskii YA, Berezhkovskii AM, Zitserman VY
9578 - 9584	Simple one-electron quantum capping potentials for use in hybrid QM/MM studies of biological molecules DiLabio GA, Hurley MM, Christiansen PA
9585 - 9590	Four-component relativistic configuration-interaction calculation using the reduced frozen-core approximation Watanabe Y, Matsuoka O
9591 - 9601	On the required shape corrections to the local density and generalized gradient approximations to the Kohn-Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies Gruning M, Gritsenko OV, van Gisbergen SJA, Baerends EJ
9602 - 9610	Flexible constraints: An adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable mobile charge densities in harmonic oscillators model for water Hess B, Saint-Martin H, Berendsen HJC
9611 - 9615	Calculation of third-rank molecular hypermagnetizabilities by continuous transformation of the origin of the current density Caputo MC, Lazzeretti P
9616 - 9619	Stochastic molecular dynamics: A combined Monte Carlo and molecular dynamics technique for isothermal simulations Attard P
9620 - 9623	A critical note on density functional theory studies on rare-gas dimers van Mourik T, Gdanitz RJ
9624 - 9640	Efficient methods to calculate dynamic hyperpolarizability tensors by time-dependent density-functional theory Heinze HH, Della Sala F, Gorling A
9641 - 9657	Wavelet approximation of correlated wave functions. I. Basics Flad HJ, Hackbusch W, Kolb D, Schneider R
9658 - 9662	The influence of internal degrees of freedom on the unimolecular decay of the molecule-cluster compound Au8+CH3OH Vogel M, Hansen K, Herlert A, Schweikhard L, Walther C
9663 - 9671	Microsolvation of small anions by aromatic molecules: An exploratory study Le Barbu K, Schiedt J, Weinkauf R, Schlag EW, Nilles JM, Xu SJ, Thomas OC, Bowen KH
9672 - 9676	Anion-aromatic molecule complex. Ab initio study of the benzene center dot O-2 anion Jalbout AF, Adamowicz L
9677 - 9689	Theoretical studies of the vibrational states of Ne2SH and Ne2OH ((A)over-tilde(2)Sigma(+)) Lee HS, McCoy AB
9690 - 9696	Photo-induced intra-complex reactions in Mg+-2,2,2-trifluoroethanol Guo WY, Liu HC, Yang SH
9697 - 9702	Suppression of decomposition of aniline cation in intense laser fields by cluster formation with ammonia molecules Watanabe J, Itakura R, Hishikawa A, Yamanouchi K
9703 - 9711	Nickel clusters: The influence of adsorbates on magnetic moments Knickelbein MB
9712 - 9720	Mono-halobenzenes anion fragmentation induced by atom-molecule electron-transfer collisions Lobo RFM, Vieira PL, Godinho SSMC, Calhorda MJ
9721 - 9728	Unimolecular decomposition of nitrooxyalkyl radicals from NO3-isoprene reaction Zhang D, Zhang RY
9729 - 9739	Vibration and two-photon absorption Bishop DM, Luis JM, Kirtman B
9740 - 9748	A theoretical study of the azide (N-3) doublet states. A new route to tetraazatetrahedrane (N-4): N+N-3 -> N-4 Bittererova M, Ostmark H, Brinck T
9749 - 9767	The vibrational energies of ozone up to the dissociation threshold: Dynamics calculations on an accurate potential energy surface Siebert R, Fleurat-Lessard P, Schinke R, Bittererova M, Farantos SC
9768 - 9775	Velocity modulation laser absorption spectroscopy of the A(2)Pi(i)<- X-2 Sigma(+) transition of the CS+ cation Liu YY, Duan CX, Liu JJ, Wu L, Xu CX, Chen YQ, Hamilton PA, Davies PB
9776 - 9791	State-to-state energy transfer of NH(X (3)Sigma(-),v=0,J,N) in collisions with He and N-2 Rinnenthal JL, Gericke KH
9792 - 9801	The Green's function for multistate Schrodinger-type equation. Magnetic-field effects in radical pair recombination in the presence of interaction potential Shushin AI
9802 - 9810	Probing single molecule kinetics by photon arrival trajectories Barsegov V, Mukamel S
9811 - 9828	Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L Glattli A, Daura X, van Gunsteren WF
9829 - 9838	Excitation of torsional modes of proteins via collisional energy transfer: A quantum dynamical approach Clary DC, Meijer AJHM
9839 - 9844	Effect of pressure on the alpha relaxation in glycerol and xylitol Paluch M, Casalini R, Hensel-Bielowka S, Roland CM
9845 - 9849	A self-consistent weighted-density-functional approach to the structure of simple fluids Patra CN, Ghosh SK
9850 - 9855	Surface modification of C-60 by ion irradiation studied with photoelectron spectroscopy Reinke P, Oelhafen P
9856 - 9864	Interaction of HOCl with a chlorinated ice surface to produce molecular chlorine: An ab-initio study Casassa S, Pisani C
9865 - 9874	Kinetics of fluctuational deliquescence Djikaev YS
9875 - 9881	A generalized scaling of a chiral index for molecules Solymosi M, Low RJ, Grayson M, Neal MP
9882 - 9888	Decoupling of the dc conductivity and (alpha-) structural relaxation time in a fragile glass-forming liquid under high pressure Psurek T, Hensel-Bielowka S, Ziolo J, Paluch M
9889 - 9896	Photoluminescence of silanone and dioxasilyrane groups in silicon oxides: A theoretical study Zyubin AS, Mebel AM, Lin SH, Glinka YD
9897 - 9906	Photolysis of intrasilicalite I-2: Spectroscopy and dynamics Pedersen DB, Weitz E
9907 - 9913	A quantum chemical study of the self-directed growth mechanism of styrene and propylene molecular nanowires on the silicon (100) 2X1 surface Kang JK, Musgrave CB
9914 - 9925	First principles study of Pt adhesion and growth on SrO- and TiO2-terminated SrTiO3(100) Asthagiri A, Sholl DS
9926 - 9929	Multiscaling in a long semiflexible polymer chain in two dimensions Yoshinaga N, Yoshikawa K, Kidoaki S
9930 - 9938	Chain conformations and correlations in thin polymer films: A Monte Carlo study Muller M
9939 - 9951	Evidence for size-dependent mechanical properties from simulations of nanoscopic polymeric structures Bohme TR, de Pablo JJ
9952 - 9956	Channel-facilitated membrane transport: Transit probability and interaction with the channel Berezhkovskii AM, Pustovoit MA, Bezrukov SM
9957 - 9963	A molecular-dynamics simulation study of the influence of attractive dispersion interactions on the phase behavior of rigid bead-necklace molecules Tian P, Smith GD
9964 - 9974	A first-order transition in the charge-induced conformational changes of polymers Mao Y, Burin AL, Ratner MA, Jarrold MF
9975 - 9982	Langevin dynamics simulation of counterion distribution around isolated flexible polyelectrolyte chains Liu S, Muthukumar M
9983 - 9996	New patterns of polymer blend miscibility associated with monomer shape and size asymmetry Dudowicz J, Freed KF, Douglas JF
9997 - 10019	On the relation of protein dynamics and exciton relaxation in pigment-protein complexes: An estimation of the spectral density and a theory for the calculation of optical spectra Renger T, Marcus RA
10020 - 10029	Molecular weight dependence of segmental alignment in a sheared polymer melt: A deuterium nuclear magnetic resonance investigation Cormier RJ, Callaghan PT