The Journal of Chemical Physics, 2002, V 116, N 20, May 22.


Theoretical Methods and Algorithms
TE Symplectic quaternion scheme for biophysical molecular dynamics AU T.F.Miller III, M.Eleftheriou, P.Pattnaik, A.Ndirango, D.Newns, and G.J.Martyna PP 8649-8659 TE Nonadiabatic unimolecular reaction kinetic theory based on l th-order semi-Markov model AU Akio Kawano, Osamu Takahashi, and Ko Saito PP 8660-8676 TE Ensemble representable densities for atoms and molecules. III. Analysis of polarized neutron diffraction experiments when several Zeeman levels are populated AU P.Cassam-Chenaie PP 8677-8690 TE A general framework for discrete variable representation basis sets AU Robert G.Littlejohn, Matthew Cargo, Tucker Carrington, Jr., Kevin A.Mitchell, and Bill Poirier PP 8691-8703 TE Extension of quantized Hamilton dynamics to higher orders AU E.Pahl and O.V.Prezhdo PP 8704-8712 TE A reaction path Hamiltonian defined on a Newton path AU Javier Gonzalez, Xavier Gimenez, and Josep Maria Bofill PP 8713-8722 TE Systematic corrections to the equivalent core model AU Mattias N.R.Wohlfarth and Lorenz S.Cederbaum PP 8723-8730 TE Variational principles for describing chemical reactions: Condensed reactivity indices AU Paul W.Ayers, Robert C.Morrison, and Ram K.Roy PP 8731-8744 TE Density-of-states Monte Carlo method for simulation of fluids AU Qiliang Yan, Roland Faller, and Juan Pablo PP 8745-8749 TE Puddle-skimming: An efficient sampling of multidimensional configuration space AU Jay A.Rahman and John C.Tully PP 8750-8760 TE Assessment of time-dependent density-functional theory for the calculation of critical features in the absorption spectra of a series of aromatic donor-acceptor systems AU Christine Jamorski, James B.Foresman, Carlo Thilgen, and Hans-Peter Luethi PP 8761-8771 TE Low-order scaling local electron correlation methods. V. Connected triples beyond (T): Linear scaling local CCSDT-1b AU Martin Schuetz PP 8772-8785
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Translational dynamics of a cold water cluster in the presence of an external uniform electric field AU Alice Vegiri PP 8786-8798 TE Quantum control of molecular handedness in a randomly oriented racemic mixture using three polarization components of electric fields AU Kunihito Hoki, Leticia Gonzalez, and Yuichi Fujimura PP 8799-8802 TE Vacuum ultraviolet laser pulsed field ionization photoelectron study of cis-2-butene AU H.K.Woo, Jiping Zhan, K.-C.Lau, C.Y.Ng, and Yu-San Cheung PP 8803-8808 TE Conformation-selective photoionization of covalently-linked diaryl compounds: Excimer-mediated one-color two-photon ionization in seeded beams of 1,3-diphenylpropane AU Jae Kwang Lee, Richard H.Judge, Bong Hyun Boo, and Edward C.Lim PP 8809-8816 TE Unraveling the highly overlapping A~ ^{2}B_{2}-B~ ^{2}A_{1} photoelectron bands of Cl_{2}O: Nonadiabatic effects due to conical intersection AU Susanta Mahapatra PP 8817-8826 TE Metal/Alq_{3} interactions in organic light emitting devices: The different roles of Mg, Al, and Li atoms AU R.Q.Zhang, W.C.Lu, C.S.Lee, L.S.Hung, and S.T.Lee PP 8827-8837 TE On the electronic structure of Cm(H_{2}O)_{n}^{3+} (n=1,2,4,6) by all-electron Dirac-Hartree-Fock calculations AU Yuji Mochizuki and Hiroshi Tatewaki PP 8838-8842 TE Visible emission from the vibrationally hot C_{2}H radical following vacuum-ultraviolet photolysis of acetylene: Experiment and theory AU S.Boye, A.Campos, S.Douin, C.Fellows, D.Gauyacq, N.Shafizadeh, Ph.Halvick, and M.Boggio-Pasqua PP 8843-8855 TE The significance of cluster lifetime in nucleation theory AU Jonathan C.Barrett PP 8856-8862 TE Theoretical studies of cross sections and photoelectron angular distributions in the valence photoionization of molecular oxygen AU Ping Lin and Robert R.Lucchese PP 8863-8875
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of water AU S.C.Gay, E.J.Smith, and A.D.J.Haymet PP 8876-8880 TE Observation of discrete energy states of weakly confined vibron in solid parahydrogen AU Hiroyuki Katsuki, Toshihiro Nakamura, and Takamasa Momose PP 8881-8892 TE Investigations of excitation energy transfer and intramolecular interactions in a nitrogen corded distrylbenzene dendrimer system AU O.Varnavski, I.D.W.Samuel, L.-O.Palsson, R.Beavington, P.L.Burn, and T.Goodson III PP 8893-8903 TE Molecular dynamics study of the vibrational relaxation of OClO in bulk liquids AU Ilya Chorny, John Vieceli, and Ilan Benjamin PP 8904-8911 TE Calculations of Xe line shapes in model nanochannels: Grand canonical Monte Carlo averaging of the ^{129}Xe nuclear magnetic resonance chemical shift tensor AU Cynthia J.Jameson PP 8912-8929 TE Molecular dynamics study of the photodissociation of OClO in bulk liquids AU Ilya Chorny, John Vieceli, and Ilan Benjamin PP 8930-8937 TE Path integral simulations of quantum Lennard-Jones solids AU Charusita Chakravarty PP 8938-8947 TE Phase transitions of one-component fluids adsorbed in random porous media: Monte Carlo simulations AU J.K.Brennan and W.Dong PP 8948-8958
Surfaces, Interfaces, and Materials
TE Optical dephasing in doped organic glasses over a wide (0.35-100 K) temperature range: Solid toluene doped with Zn-octaethylporphine AU Yu.G.Vainer, M.A.Kol'chenko, A.V.Naumov, R.I.Personov, S.J.Zilker, and D.Haarer PP 8959-8965 TE Compartmentalized CN_{x} nanotubes: Chemistry, morphology, and growth AU S.Trasobares, O.Stephan, C.Colliex, W.K.Hsu, H.W.Kroto, and D.R.M.Walton PP 8966-8972 TE Density-functional theory studies of acetone and propanal hydrogenation on Pt(111) AU R.Alcala, J.Greeley, M.Mavrikakis, and J.A.Dumesic PP 8973-8980 TE Adsorption of ammonia on the gold (111) surface AU Ante Bilic, Jeffrey R.Reimers, Noel S.Hush, and Juergen Hafner PP 8981-8987 TE Adsorption of alpha-pyridone on Cu(110) AU D.J.Frankel, Q.Chen, and N.V.Richardson PP 8988-8993 TE Effects of long-range interactions in cyclic cluster calculations of metal oxides AU Florian Janetzko, Thomas Bredow, and Karl Jug PP 8994-9004 TE Classical dynamics of dissociative adsorption for a nonactivated system: The role of zero point energy AU H.F.Busnengo, C.Crespos, W.Dong, J.C.Rayez, and A.Salin PP 9005-9013 TE Ab initio simulations of oxygen atom insertion and substitutional doping of carbon nanotubes AU David J.Mann and Mathew D.Halls PP 9014-9020 TE Spiral waves and formation of low work function areas in catalytic NO reduction with hydrogen on a Rh(111) surface AU A.Schaak and R.Imbihl PP 9021-9027
Polymers, Biopolymers, and Complex Systems
TE Nematic textures in F-actin AU P.Das, J.Roy, N.Chakrabarti, S.Basu, and U.Das PP 9028-9035 TE A vanishing nucleation barrier for the n-alkane rotator-to-crystal transformation AU Amy B.Herhold, H.E.King, Jr., and E.B.Sirota PP 9036-9050 TE Colloid aggregation induced by oppositely charged polyions AU Ludger Harnau and Jean-Pierre Hansen PP 9051-9057 TE On the Hamiltonian replica exchange method for efficient sampling of biomolecular systems: Application to protein structure prediction AU Hiroaki Fukunishi, Osamu Watanabe, and Shoji Takada PP 9058-9067 TE Kinetics of volume phase transition in poly(N-isopropylacrylamide) gels AU Takaharu Okajima, Ichiro Harada, Kazufumi Nishio, and Shunsuke Hirotsu PP 9068-9077 TE Magnetoviscosity and orientational order parameters of dilute ferrofluids AU Patrick Ilg, Martin Kroeger, and Siegfried Hess PP 9078-9088 TE Influence of spatially heterogeneous dynamics on physical aging of polystyrene AU Courtney T.Thurau and M.D.Ediger PP 9089-9099 TE How does the chain extension of poly (acrylic acid) scale in aqueous solution? A combined study with light scattering and computer simulation AU Dirk Reith, Beate Mueller, Florian Mueller-Plathe, and Simone Wiegand PP 9100-9106 TE A study of orientational ordering in a fluid of dipolar Gay-Berne molecules using density-functional theory AU Szabolcs Varga, Istvan Szalai, Janos Liszi, and George Jackson PP 9107-9119 TE A hydrodynamic theory for solutions of nonhomogeneous nematic liquid crystalline polymers of different configurations AU Qi Wang PP 9120-9136