The Journal of Chemical Physics, 2001, V 115, N 1, 1 July.
TE On the photoelectron spectrum of p-benzoquinone
AU John F.Stanton, Kurt W.Sattelmeyer, Juergen Gauss,
Michael Allan, Tomas Skalicky, and Thomas Bally
PP 1-4
TE Direct observation of "dynamic" chirality by Coulomb explosion imaging
AU T.Kitamura, T.Nishide, H.Shiromaru, Y.Achiba, and N.Kobayashi
PP 5-6
TE O(^{1}D) reaction with cyclopropane: Evidence of O atom
insertion into the C-C bond
AU Jinian Shu, Jim J.Lin, Chia C.Wang, Yuan T.Lee, Xueming Yang,
Thanh Lam Nguyen, and Alexander M.Mebel
PP 7-10
TE Augmented Lagrangian method for order-N electronic structure
AU Satrajit Adhikari and Roi Baer
PP 11-14
ARTICLES
TE Self-consistent solution of Dyson's equation up to second order
for atomic systems
AU D.Van Neck, K.Peirs, and M.Waroquier
PP 15-25
TE Curing difficult cases in magnetic properties prediction with
self-interaction corrected density functional theory
AU S.Patchkovskii, J.Autschbach, and T.Ziegler
PP 26-42
TE Comparison of thermostatting mechanisms in NVT and NPT
simulations of decane under shear
AU Jerome Delhommelle and Denis J.Evans
PP 43-49
TE A new approach to the problem of noniterative corrections within
the coupled-cluster framework
AU Leszek Meissner and Rodney J.Bartlett
PP 50-61
TE The ONIOM-PCM method: Combining the hybrid molecular orbital method and the
polarizable continuum model for solvation.
Application to the geometry and properties of a merocyanine in solution
AU Thom Vreven, Benedetta Mennucci, Clarissa O.da Silva,
Keiji Morokuma, and Jacopo Tomasi
PP 62-72
TE Diffusion-limited reaction in one dimension: Paired and unpaired nucleation
AU Salman Habib, Katja Lindenberg, Grant Lythe, and Carmen Molina-Paris
PP 73-89
TE Symmetry-breaking and near-symmetry-breaking in
three-electron-bonded radical cations
AU Benoit Braieda, David Lauvergnat, and Philippe C.Hiberty
PP 90-102
TE Low lying vibrational excitation energies from equilibrium path
integral simulations
AU Rafael Ramirez and Telesforo Lopez-Ciudad
PP 103-114
TE Compton scattering and the character of the hydrogen bond in ice I_{h}
AU Aldo H.Romero, Pier Luigi Silvestrelli, and Michele Parrinello
PP 115-123
TE Vibrational and collisional energy effects in the reaction of
ammonia ions with methylamine
AU Jonathan E.Flad, Michael A.Everest, John C.Poutsma, and Richard N.Zare
PP 124-132
TE Torsional analyses of trans-2-butene and propene cations: A comparative
investigation of two prototypical ions with different degrees of symmetry
AU A.B.Burrill and P.M.Johnson
PP 133-138
TE Optimal generalized internal vibrational coordinates and potential energy
surface for the ground electronic state of SO_{2}
AU Jose Zun~iga, Adolfo Bastida, and Alberto Requena
PP 139-148
TE Spectroscopy and photodissociation of ClF in rare gas solids
AU M.Bargheer, P.Dietrich, and N.Schwentner
PP 149-157
TE Exponentially correlated Gaussian functions in variational
calculations. Momentum space properties of the ground state helium dimer
AU Jacek Komasa
PP 158-165
TE The infrared spectra of OCS^{+} and OCS^{-} trapped in solid neon
AU Catherine L.Lugez, Warren E.Thompson, and Marilyn E.Jacox
PP 166-173
TE Ab initio potential-energy surfaces for the reactions OH+H_{2}<-H_{2}O+H
AU Minghui Yang, Dong H.Zhang, Michael A.Collins, and Soo-Y.Lee
PP 174-178
TE Comparison of near-threshold reactivity of ground-state and
spin-orbit excited chlorine atoms with methane
AU Zee Hwan Kim, Andrew J.Alexander, Hans A.Bechtel, and Richard N.Zare
PP 179-183
TE Configuration interaction study of singlet excited state of
thiophene and its cyano derivative oligomers
AU D.Chakraborty and J.B.Lagowski
PP 184-194
TE Ab initio study of the CH_{3}+O_{2} reaction: Kinetics,
mechanism and product branching probabilities
AU Rongshun Zhu, C.-C.Hsu, and M.C.Lin
PP 195-203
TE Photodissociating methyl vinyl ether to calibrate O+ethylene product
branching and to test propensity rules for product
channel electronic accessibility
AU M.L.Morton, D.E.Szpunar, and L.J.Butler
PP 204-216
TE Vibrational state distribution and relaxation of vinoxy radicals
AU Hongmei Su and Richard Bersohn
PP 217-224
TE Probing nuclear quadrupole interactions in the rotationally
resolved S_{1}<-S_{0} electronic spectrum of 2-chloronaphthalene
AU David F.Plusquellic, Scott R.Davis, and Farid Jahanmir
PP 225-235
TE Preparation and monitoring of high-ground-state vibrational
wavepackets by femtosecond coherent anti-Stokes Raman scattering
AU Iddo Pinkas, G.Knopp, and Yehiam Prior
PP 236-244
TE Assignment of the excess absorption underlying the
Schumann-Runge bands of molecular oxygen
AU B.R.Lewis, S.T.Gibson, and E.H.Roberts
PP 245-248
TE The rovibrational structure of the Ar-CO complex from a model
interaction potential
AU F.A.Gianturco and F.Paesani
PP 249-256
TE Vibrational and rotational energy transfer in collisions of
vibrationally excited HF molecules with Ar atoms
AU Roman V.Krems and Sture Nordholm
PP 257-263
TE Single- and double-photoionization cross sections of sulfur
dioxide (SO_{2}) and ionic fragmentation of SO_{2}^{+} and SO_{2}^{2+}
AU Toshio Masuoka
PP 264-269
TE Experimental determination of phenol (CH_{3}F)_{1} complex binding energies
in the S_{0}, S_{1}, and I_{0} states and comparison with ab initio calculations
AU Asier Longarte, Jose A.Fernandez, In~igo Unamuno,
Francisco Basterrechea, and Fernando Castan~o
PP 270-276
TE Control of the fragmentation of excited ammonia clusters by
femtosecond infrared laser pulses
AU P.Farmanara, V.Stert, H.-H.Ritze, W.Radloff, and I.V.Hertel
PP 277-284
TE Theoretical formulation for electron transfer coupled to
multiple protons: Application to amidinium-carboxylate interfaces
AU Ivan Rostov and Sharon Hammes-Schiffer
PP 285-296
TE Polarization-selective third-order spectroscopy of coupled vibronic states
AU O.Golonzka and A.Tokmakoff
PP 297-309
TE Application of scaled nucleation theory to metallic vapor condensation
AU Daniel M.Martinez, Frank T.Ferguson, Richard H.Heist,
and Joseph A.Nuth III
PP 310-316
TE Two-dimensional ultrafast infrared vibrational echo studies of
solute-solvent interactions and dynamics
AU David E.Thompson, K.A.Merchant, and M.D.Fayer
PP 317-330
TE High pressure neutron diffraction on fluid propane and a mixture of propane
and methane
AU Till Pfleiderer, Helmut Bertagnolli, Klaus Toedheide, and Alan K.Soper
PP 331-338
TE Hydrophobic hydration of argon at high temperatures
AU D.M.Sullivan, G.W.Neilson, and H.E.Fischer
PP 339-343
TE Static and dynamic properties of stretched water
AU Paulo A.Netz, Francis W.Starr, H.Eugene Stanley, and Marcia C.Barbosa
PP 344-348
TE Theoretical study of the protolytic dissociation of HCl in water clusters
AU Anne Milet, Cezary Struniewicz, Robert Moszynski, and Paul E.S.Wormer
PP 349-356
TE Symmetry principles in the nuclear magnetic resonance of
spinning solids: Heteronuclear recoupling by generalized Hartmann-Hahn sequences
AU Andreas Brinkmann and Malcolm H.Levitt
PP 357-384
TE Melting and crystallization in Ni nanoclusters: The mesoscale regime
AU Yue Qi, Tahir Cagin, William L.Johnson, and William A.Goddard III
PP 385-394
TE Instantaneous normal mode analysis of liquid methanol
AU G.Garberoglio and R.Vallauri
PP 395-401
TE Rotational echo double resonance in IS_{N} spin networks:
Deconvolution of multiple dipole-dipole couplings
AU Oskar Liivak and David B.Zax
PP 402-409
TE A lifetime distribution study on the incoherent excitation
transfer in systems with static disorder: Multiparticle approximations
AU B.Mollay
PP 410-421
TE A mode-coupling approach to the attractive interaction effect on
the solute diffusion in liquids
AU T.Yamaguchi, N.Matubayasi, and M.Nakahara
PP 422-432
TE Calculation of transmission coefficients at nonideal semiconductor interfaces
characterized by a spatial distribution of barrier heights
AU Mark C.Lonergan and Frank E.Jones
PP 433-445
TE Modification of diffusion coefficients in MgO(100) through the
chemical properties of implanted ions
AU M.Lu, C.Lupu, S.M.Lee, and J.W.Rabalais
PP 446-453
TE Density functional studies on the adsorption and decomposition of SO_{2} on
Cu(100)
AU Jose A.Rodriguez, Josep M.Ricart, Anna Clotet, and Francesc Illas
PP 454-465
TE Electronic structure of a copper(III) compound
AU Agris Klimkans and Sven Larsson
PP 466-471
TE A multiple-quantum nuclear magnetic resonance study of
interstitial Li clusters in Li_{x}C_{60}
AU M.Tomaselli, B.H.Meier, M.Ricco, T.Shiroka, and A.Sartori
PP 472-476
TE Dynamics of the O induced reconstruction of the Rh(110) surface:
A scanning tunnelling microscopy study
AU C.Africh, F.Esch, G.Comelli, and R.Rosei
PP 477-481
TE Sticking of HCl to ice at hyperthermal energies: Dependence on
incidence energy, incidence angle, and surface temperature
AU A.Al-Halabi, A.W.Kleyn, and G.J.Kroes
PP 482-491
TE Theoretical calculation for the multiplet structure of the
tetrahedrally coordinated Cr^{4+} in Y_{3}Al_{5}O_{12}
AU Takugo Ishii, Kazuyoshi Ogasawara, Hirohiko Adachi, and Isao Tanaka
PP 492-508
TE On the role of electrostatics in the heterolytic splitting of
covalent bonds at defective oxide surfaces
AU Annalisa D'Ercole, Anna Maria Ferrari, and Cesare Pisani
PP 509-518
TE Freezing out a Fermi resonance: A temperature dependence study
of the low-energy modes of CO on Pt(111)
AU Ulrika Engstroem and Roger Ryberg
PP 519-523
TE Interaction of the small carboxylic acids CH_{3}COOH and
C_{2}H_{5}COOH with Pt(111) studied with helium atom scattering
AU Andrew P.Graham
PP 524-529
TE Dilational rheology of Langmuir polymer monolayers: Poor-solvent conditions
AU Francisco Monroy, Sandrine Rivillon, Francisco Ortega, and Ramon G.Rubio
PP 530-539
TE Multicomponent mixture of charged hard-sphere chain molecules in
the polymer mean-spherical approximation
AU Yu.V.Kalyuzhnyi and P.T.Cummings
PP 540-551
TE Molecular dynamics study of polymer melt confined between walls
AU Takeshi Aoyagi, Jun-ichi Takimoto, and Masao Doi
PP 552-559
TE Molecular dynamics studies on local ordering in amorphous polyethylene
AU Akira Koyama, Takashi Yamamoto, Koji Fukao, and Yoshihisa Miyamoto
PP 560-566
TE Giant charge inversion of a macroion due to multivalent
counterions and monovalent coions: Molecular dynamics study
AU Motohiko Tanaka and A.Yu Grosberg
PP 567-574
TE Nucleation of the crystalline phase of proteins in the presence
of semidilute nonadsorbing polymer
AU Richard P.Sear
PP 575-579
TE Effect of amphiphilic block copolymers on the structure and
phase behavior of oil-water-surfactant mixtures
AU H.Endo, M.Mihailescu, M.Monkenbusch, J.Allgaier, G.Gompper,
D.Richter, B.Jakobs, T.Sottmann, R.Strey, and I.Grillo
PP 580-600
TE Nonfreezing water confined in water layer of multilamellar
L-alpha, distearoyl phosphatidylcholine in temperature range
between 0^{o}C and -190^{o}C
AU Shigenori Utoh
PP 601-607