The Journal of Chemical Physics, 2001, V 115, N 20, November 22.
TE A practical method for the use of curvilinear coordinates in
calculations of normal-mode-projected displacements and
Duschinsky rotation matrices for large molecules
AU Jeffrey R.Reimers
PP 9103-9109
TE The pair density functional of the kinetic energy and its simple
scaling property
AU Mel Levy and Paul Ziesche
PP 9110-9112
TE Polarization consistent basis sets: Principles
AU Frank Jensen
PP 9113-9125
TE Right-angle wiggling electron paramagnetic resonance spectroscopy
AU Ruediger-A.Eichel and Arthur Schweiger
PP 9126-9135
TE Interfacing relativistic and nonrelativistic methods. IV. One-
and two-electron scalar approximations
AU Kenneth G.Dyall
PP 9136-9143
TE The Poisson equation in density fitting for the Kohn-Sham
Coulomb problem
AU F.R.Manby, P.J.Knowles, and A.W.Lloyd
PP 9144-9148
TE A unified scheme for ab initio molecular orbital theory and path
integral molecular dynamics
AU Motoyuki Shiga, Masanori Tachikawa, and Shinichi Miura
PP 9149-9159
TE Modification of nonrelativistic Gaussian basis sets for
relativistic calculations
AU Hiroshi Tatewaki, Yuji Mochizuki, Toshikatsu Koga, and Jacek Karwowski
PP 9160-9164
TE Self-consistent Ornstein-Zernike approximation compared with
Monte Carlo results for two-dimensional lattice gases
AU N.U.Andresen, A.Borge, and J.S.Hoye
PP 9165-9168
TE Calculating free energies using average force
AU Eric Darve and Andrew Pohorille
PP 9169-9183
TE Hyperspherical harmonics for tetraatomic systems
AU Desheng Wang and Aron Kuppermann
PP 9184-9208
TE Quantum-mechanical reaction rate constants from centroid
molecular dynamics simulations
AU Eitan Geva, Qiang Shi, and Gregory A.Voth
PP 9209-9222
TE Distance and entropy for density matrices
AU John E.Harriman
PP 9223-9232
TE Hybrid exchange-correlation functional determined from
thermochemical data and ab initio potentials
AU Philip J.Wilson, Thomas J.Bradley, and David J.Tozer
PP 9233-9242
TE Role of molecular distortions in the spin-orbit coupling between
the singlet and triplet states of the 4pi electron systems
C_{4}H_{4}, C_{5}H_{5}^{+}, and C_{3}H_{3}^{-}
AU Yoshihito Shiota, Masakazu Kondo, and Kazunari Yoshizawa
PP 9243-9254
TE Ionization potentials, electron affinities, and vibrational
frequencies of Ge_{n} (n=5-10) neutrals and charged ions from
density functional theory
AU Si-Dian Li, Zhi-Gang Zhao, Hai-Shun Wu, and Zhi-Hao Jin
PP 9255-9259
TE I^{-}H_{2}O and its neutral precursors: Similarities and differences
AU Marek Kowal, Robert W.Gora, Szczepan Roszak, and Jerzy Leszczynski
PP 9260-9265
TE Four wave mixing spectroscopy for a multilevel system
AU Jaeyoung Sung and Robert J.Silbey
PP 9266-9287
TE Wet electrons and how to dry them
AU Martin K.Beyer, Brigitte S.Fox, Bjoern M.Reinhard, and Vladimir E.Bondybey
PP 9288-9297
TE Ab initio study of spectroscopic and radiative characteristics
of ion-pair states of the Cl_{2} molecule
AU D.B.Kokh, A.B.Alekseyev, and R.J.Buenker
PP 9298-9310
TE Re-analysis of the ultraviolet absorption spectrum of ozone
AU Patrick O'Keeffe, Trevor Ridley, Kenneth P.Lawley, and Robert J.Donovan
PP 9311-9319
TE Ab initio potential energy surfaces for excited states of the
NO_{2}^{+} molecular ion and for the reaction of N^{+} with O_{2}
AU David M.Hirst
PP 9320-9330
TE High-resolution infrared spectroscopic determination of the
nnu_{5}^{+-n} vibrational energies of HCCN and DCCN
AU P.Y.Hung, F.Sun, N.T.Hunt, L.A.Burns, and R.F.Curl
PP 9331-9339
TE Site-site mode-coupling theory for the shear viscosity of
molecular liquids
AU T.Yamaguchi and F.Hirata
PP 9340-9345
TE Intermolecular forces and conformational change upon
crystallization: The case of phosphorobenzopyrane derivatives
AU Agnieszka J.Rybarczyk-Pirek and Marek Z.Zgierski
PP 9346-9351
TE Vibrational relaxation of the free terminal hydroxyl stretch in
methanol oligomers: Indirect pathway to hydrogen bond breaking
AU Nancy E.Levinger, Paul H.Davis, and M.D.Fayer
PP 9352-9360
TE Femtosecond photolysis of aqueous HOCl
AU C.L.Thomsen, D.Madsen, J.Aa.Poulsen, J.Thogersen,
S.J.Knak Jensen, and S.R.Keiding
PP 9361-9369
TE Theory of thermal conductivity of dense simple fluids
AU Kyunil Rah and Byung Chan Eu
PP 9370-9381
TE Emission spectra and trends for 4f^{n-1}5d4f^{n} transitions of
lanthanide ions: Experiment and theory
AU L.van Pieterson, R.T.Wegh, A.Meijerink, and M.F.Reid
PP 9382-9392
TE Site-selective laser spectroscopy of 4f^{n}-4f^{n-1}5d transitions in
CaF_{2}:Pr^{3+} with F^{-}, D^{-}, H^{-}, Li^{+},
or Na^{+} charge compensation
AU L.van Pieterson, R.P.A.Dullens, P.S.Peijzel, A.Meijerink, and G.D.Jones
PP 9393-9400
TE The influence of molecular shape on chemical reaction thermodynamics
AU Dor Ben-Amotz and Igor P.Omelyan
PP 9401-9409
TE On the relationship between two-body and three-body interactions
from nonequilibrium molecular dynamics simulation
AU Gianluca Marcelli, B.D.Todd, and Richard J.Sadus
PP 9410-9413
TE The structure and dynamics of doubly occupied Ar hydrate
AU Hidenosuke Itoh, John S.Tse, and Katsuyuki Kawamura
PP 9414-9420
TE Toward an anisotropic atom-atom model for the crystalline phases
of the molecular S_{8} compound
AU C.Pastorino and Z.Gamba
PP 9421-9426
TE Isotropic Raman scattering of HF in dense gas and liquid SF_{6}:
Study of the motional narrowing effect
AU A.Padilla, J.Perez, and A.Calvo Hernandez
PP 9427-9433
TE Crystallization and melting in the Lennard-Jones system:
Equilibration, relaxation, and long-time dynamics of the moving interface
AU H.L.Tepper and W.J.Briels
PP 9434-9443
TE Electron transfer through fluctuating bridges: On the validity
of the superexchange mechanism and time-dependent tunneling
matrix elements
AU Spiros S.Skourtis, Georgios Archontis, and Qian Xie
PP 9444-9462
TE Selective laser desorption of ionic surfaces: Resonant surface
excitation of KBr
AU Wayne P.Hess, Alan G.Joly, Daniel P.Gerrity, Kenneth M.Beck,
Peter V.Sushko, and Alexander L.Shluger
PP 9463-9472
TE Interaction of F_{2} excimer laser pulses with hydroxy groups in
SiO_{2} glass: Hydrogen bond formation and bleaching of vacuum
ultraviolet absorption edge
AU Koichi Kajihara, Yoshiaki Ikuta, Masahiro Hirano,
Tomoaki Ichimura, and Hideo Hosono
PP 9473-9476
TE Photoreactions of water and carbon at 90 K
AU D.V.Chakarov, M.A.Gleeson, and B.Kasemo
PP 9477-9483
TE Intramolecular charge transfer of pi-conjugated push-pull
systems in terms of polarizability and electronegativity
AU Jin Yong Lee, Kwang S.Kim, and Byung Jin Mhin
PP 9484-9489
TE Desorption of polyatomic molecules from the Pt(111) surface by
femtosecond laser radiation
AU Lei Cai, Xudong Xiao, and M.M.T.Loy
PP 9490-9495
TE Pressure-induced structural phase transition of dense droplet
microemulsions studied by small-angle x-ray scattering
AU Hideki Seto, Michihiro Nagao, Youhei Kawabata, and Takayoshi Takeda
PP 9496-9502
TE Absolute intensity measurements of the optical second-harmonic
response of metals from 0.9 to 2.5 eV
AU Christopher Matranga and Philippe Guyot-Sionnest
PP 9503-9512
TE Thermal reduction of activation energy of tricyclohexylphosphine
on a rhodium crystal surface
AU Almas F.Sadreev, Yurii V.Sukhinin, Kajsa Uvdal, and Anna Pohl
PP 9513-9518
TE Diffusion of inert gases in silica sodalite: Importance of
lattice flexibility
AU Dmitry I.Kopelevich and Hsueh-Chia Chang
PP 9519-9527
TE Non-Heisenberg magnetic behavior of a triangular bridged
heterometallic Fe_{2}(III)Co(II) complex: Evidence of strong
orbital contributions
AU B.S.Tsukerblat, A.V.Palii, V.Yu.Mirovitskii, S.M.Ostrovsky,
K.Turta, T.Jovmir, S.Shova, J.Bartolome, M.Evangelisti, and G.Filoti
PP 9528-9535
TE Polymer-polymer interaction parameters for homopolymers and
copolymers from light scattering and phase separation
experiments in a common solvent
AU Natalia Posharnowa, Anja Schneider, Matthias Wuensch,
Valerie Kuleznew, and Bernhard Anton Wolf
PP 9536-9546
TE Fusion pathways of vesicles: A Brownian dynamics simulation
AU Hiroshi Noguchi and Masako Takasu
PP 9547-9551
TE On the anisotropic intermolecular potential of biaxial apolar
solutes in nematic solvents: Monte Carlo predictions and experimental data
AU Giorgio Celebre
PP 9552-9556
TE Trap influenced properties of the delayed luminescence in thin
solid films of the conjugated polymer Poly(9,9-di(ethylhexyl)fluorene)
AU C.Rothe, R.Guentner, U.Scherf, and A.P.Monkman
PP 9557-9562
TE Dynamics of bicontinuous microemulsion phases with and without
amphiphilic block-copolymers
AU M.Mihailescu, M.Monkenbusch, H.Endo, J.Allgaier, G.Gompper,
J.Stellbrink, D.Richter, B.Jakobs, T.Sottmann, and B.Farago
PP 9563-9577
TE Kinetic aspects of the coil-stretch transition of polymer chains
in dilute solution under extensional flow
AU J.G.Hernandez Cifre and J.Garcia de la Torre
PP 9578-9584
TE Random growth statistics of long-chain single molecule
poly-(p-phenylene vinylene)
AU Gil C.Claudio and Eric R.Bittner
PP 9585-9593
TE Diffusion-influenced reversible energy transfer reactions between polymers
AU Pyeong Jun Park and Sangyoub Lee
PP 9594-9600
TE S_{1}>T_{1} intersystem crossing in pi-conjugated organic polymers
AU Hugh D.Burrows, J.Seixas de Melo, C.Serpa, L.G.Arnaut,
Andrew P.Monkman, I.Hamblett, and S.Navaratnam
PP 9601-9606