The Journal of Chemical Physics, 2002, V 116, N 22, June 8.

Theoretical Methods and Algorithms

TE New exchange-correlation density functionals: The role of the kinetic-energy density AU A.Daniel Boese and Nicholas C.Handy PP 9559-9569 TE A correlation of exchange energy-exchange potential at the nucleus in atoms AU K.D.Sen PP 9570-9573 TE Kinetics of escape through a small hole AU Igor V.Grigoriev, Yurii A.Makhnovskii, Alexander M.Berezhkovskii, and Vladimir Yu.Zitserman PP 9574-9577 TE Simple one-electron quantum capping potentials for use in hybrid QM/MM studies of biological molecules AU Gino A.DiLabio, Margaret M.Hurley, and Phillip A.Christiansen PP 9578-9584 TE Four-component relativistic configuration-interaction calculation using the reduced frozen-core approximation AU Yoshihiro Watanabe and Osamu Matsuoka PP 9585-9590 TE 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 AU Myrta Gruening, Oleg V.Gritsenko, Stan J.A.van Gisbergen, and Evert Jan Baerends PP 9591-9601 TE 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 AU Berk Hess, Humberto Saint-Martin, and Herman J.C.Berendsen PP 9602-9610 TE Calculation of third-rank molecular hypermagnetizabilities by continuous transformation of the origin of the current density AU M.C.Caputo and P.Lazzeretti PP 9611-9615 TE Stochastic molecular dynamics: A combined Monte Carlo and molecular dynamics technique for isothermal simulations AU Phil Attard PP 9616-9619 TE A critical note on density functional theory studies on rare-gas dimers AU Tanja van Mourik and Robert J.Gdanitz PP 9620-9623 TE Efficient methods to calculate dynamic hyperpolarizability tensors by time-dependent density-functional theory AU Habbo Hait Heinze, Fabio Della Sala, and Andreas Goerling PP 9624-9640 TE Wavelet approximation of correlated wave functions. I. Basics AU Heinz-Juergen Flad, Wolfgang Hackbusch, Dietmar Kolb, and Reinhold Schneider PP 9641-9657
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE The influence of internal degrees of freedom on the unimolecular decay of the molecule-cluster compound Au_{8}^{+}CH_{3}OH AU M.Vogel, K.Hansen, A.Herlert, L.Schweikhard, and C.Walther PP 9658-9662 TE Microsolvation of small anions by aromatic molecules: An exploratory study AU K.Le Barbu, J.Schiedt, R.Weinkauf, E.W.Schlag, J.M.Nilles, S.-J.Xu, O.C.Thomas, and K.H.Bowen PP 9663-9671 TE Anion-aromatic molecule complex. Ab initio study of the benzene-O_{2} anion AU A.F.Jalbout and L.Adamowicz PP 9672-9676 TE Theoretical studies of the vibrational states of Ne_{2}SH and Ne_{2}OH (A~ ^{2}Sigma^{+}) AU Hee-Seung Lee and Anne B.McCoy PP 9677-9689 TE Photo-induced intra-complex reactions in Mg^{+}-2,2,2-trifluoroethanol AU Wenyue Guo, Haichuan Liu, and Shihe Yang PP 9690-9696 TE Suppression of decomposition of aniline cation in intense laser fields by cluster formation with ammonia molecules AU Jun Watanabe, Ryuji Itakura, Akiyoshi Hishikawa, and Kaoru Yamanouchi PP 9697-9702 TE Nickel clusters: The influence of adsorbates on magnetic moments AU Mark B.Knickelbein PP 9703-9711 TE Mono-halobenzenes anion fragmentation induced by atom-molecule electron-transfer collisions AU R.F.M.Lobo, P.Lima~o Vieira, S.S.M.C.Godinho, and M.J.Calhorda PP 9712-9720 TE Unimolecular decomposition of nitrooxyalkyl radicals from NO_{3}-isoprene reaction AU Dan Zhang and Renyi Zhang PP 9721-9728 TE Vibration and two-photon absorption AU David M.Bishop, Josep M.Luis, and Bernard Kirtman PP 9729-9739 TE A theoretical study of the azide (N_{3}) doublet states. A new route to tetraazatetrahedrane (N_{4}): N+N_{3}-->N_{4} AU Martina Bittererova, Henric Oestmark, and Tore Brinck PP 9740-9748 TE The vibrational energies of ozone up to the dissociation threshold: Dynamics calculations on an accurate potential energy surface AU Ruediger Siebert, Paul Fleurat-Lessard, Reinhard Schinke, Martina Bittererova, and S.C.Farantos PP 9749-9767 TE Velocity modulation laser absorption spectroscopy of the A ^{2}Pi_{i}<--X ^{2}Sigma^{+} transition of the CS^{+} cation AU Yuyan Liu, Chuanxi Duan, JinJun Liu, Ling Wu, Chaoxiong Xu, Yangqin Chen, P.A.Hamilton, and P.B.Davies PP 9768-9775 TE State-to-state energy transfer of NH(X ^{3}Sigma^{-},v=0,J,N) in collisions with He and N_{2} AU Jan Leo Rinnenthal and Karl-Heinz Gericke PP 9776-9791
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE The Green's function for multistate Schroedinger-type equation. Magnetic-field effects in radical pair recombination in the presence of interaction potential AU A.I.Shushin PP 9792-9801 TE Probing single molecule kinetics by photon arrival trajectories AU Valeri Barsegov and Shaul Mukamel PP 9802-9810 TE Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L AU Alice Glaettli, Xavier Daura, and Wilfred F.van Gunsteren PP 9811-9828 TE Excitation of torsional modes of proteins via collisional energy transfer: A quantum dynamical approach AU David C.Clary and Anthony J.H.M.Meijer PP 9829-9838 TE Effect of pressure on the alpha relaxation in glycerol and xylitol AU M.Paluch, R.Casalini, S.Hensel-Bielowka, and C.M.Roland PP 9839-9844 TE A self-consistent weighted-density-functional approach to the structure of simple fluids AU Chandra N.Patra and Swapan K.Ghosh PP 9845-9849
Surfaces, Interfaces, and Materials
TE Surface modification of C_{60} by ion irradiation studied with photoelectron spectroscopy AU P.Reinke and P.Oelhafen PP 9850-9855 TE Interaction of HOCl with a chlorinated ice surface to produce molecular chlorine: An ab-initio study AU Silvia Casassa and Cesare Pisani PP 9856-9864 TE Kinetics of fluctuational deliquescence AU Y.S.Djikaev PP 9865-9874 TE A generalized scaling of a chiral index for molecules AU Miklos Solymosi, Robert J.Low, Martin Grayson, and Maureen P.Neal PP 9875-9881 TE Decoupling of the dc conductivity and (alpha-) structural relaxation time in a fragile glass-forming liquid under high pressure AU Tatiana Psurek, Stella Hensel-Bielowka, Jerzy Ziolo, and Marian Paluch PP 9882-9888 TE Photoluminescence of silanone and dioxasilyrane groups in silicon oxides: A theoretical study AU A.S.Zyubin, A.M.Mebel, S.H.Lin, and Yu.D.Glinka PP 9889-9896 TE Photolysis of intrasilicalite I_{2}: Spectroscopy and dynamics AU David B.Pedersen and Eric Weitz PP 9897-9906 TE A quantum chemical study of the self-directed growth mechanism of styrene and propylene molecular nanowires on the silicon (100) 2x1 surface AU Jeung Ku Kang and Charles B.Musgrave PP 9907-9913 TE First principles study of Pt adhesion and growth on SrO- and TiO_{2}-terminated SrTiO_{3}(100) AU Aravind Asthagiri and David S.Sholl PP 9914-9925
Polymers, Biopolymers, and Complex Systems
TE Multiscaling in a long semiflexible polymer chain in two dimensions AU Natsuhiko Yoshinaga, Kenichi Yoshikawa, and Satoru Kidoaki PP 9926-9929 TE Chain conformations and correlations in thin polymer films: A Monte Carlo study AU M.Mueller PP 9930-9938 TE Evidence for size-dependent mechanical properties from simulations of nanoscopic polymeric structures AU Thomas R.Boehme and Juan Pablo PP 9939-9951 TE Channel-facilitated membrane transport: Transit probability and interaction with the channel AU Alexander M.Berezhkovskii, Mark A.Pustovoit, and Sergey M.Bezrukov PP 9952-9956 TE A molecular-dynamics simulation study of the influence of attractive dispersion interactions on the phase behavior of rigid bead-necklace molecules AU Pu Tian and Grant D.Smith PP 9957-9963 TE A first-order transition in the charge-induced conformational changes of polymers AU Yi Mao, Alexander L.Burin, Mark A.Ratner, and Martin F.Jarrold PP 9964-9974 TE Langevin dynamics simulation of counterion distribution around isolated flexible polyelectrolyte chains AU S.Liu and M.Muthukumar PP 9975-9982 TE New patterns of polymer blend miscibility associated with monomer shape and size asymmetry AU Jacek Dudowicz, Karl F.Freed, and Jack F.Douglas PP 9983-9996 TE 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 AU Thomas Renger and R.A.Marcus PP 9997-10019 TE Molecular weight dependence of segmental alignment in a sheared polymer melt: A deuterium nuclear magnetic resonance investigation AU Ryan J.Cormier and Paul T.Callaghan PP 10020-10029