The Journal of Chemical Physic, 2003, V 118, N 15, April 15.
COMMUNICATIONS
Physical basis of fragility
J. T. Bendler, J. J. Fontanella, and M. F. Shlesinger
pp. 6713-6716
Mechanism for ultrafast internal conversion of adenine
Hyuk Kang, Boyong Jung, and Seong Keun Kim
pp. 6717-6719
ARTICLES
Theoretical Methods and Algorithms
Matching-pursuit for simulations of quantum processes
Yinghua Wu and Victor S. Batista
pp. 6720-6724
Density functional theory based effective fragment potential method
Ivana Adamovic, Mark A. Freitag, and Mark S. Gordon
pp. 6725-6732
Effective Hamiltonians for the nonorthogonal basis set
Paulo C. P. de Andrade and Jose' A. Freire
pp. 6733-6740
Analytic energy derivatives for regular approximations
of relativistic effects applicable to methods with
and without correlation corrections
Michael Filatov and Dieter Cremer
pp. 6741-6750
Closed loop learning control to suppress the effects
of quantum decoherence
Wusheng Zhu and Herschel Rabitz
pp. 6751-6757
NMR shieldings from sum-over-states density-functional-perturbation
theory: Further testing of the "Loc.3" approximation
Elisa Fadda, Mark E. Casida, and Dennis R. Salahub
pp. 6758-6768
Analysis of the multireference state-universal coupled-cluster Ansatz
Josef Paldus and Xiangzhu Li
pp. 6769-6783
General formulation of locally designed coherent control
theory for quantum system
M. Sugawara
pp. 6784-6800
Rho-axis-system Hamiltonian for molecules with one
large amplitude internal motion
Viktor Szalay, Attila G. Csa'sza'r, Julio Santos, and Juan Ortigoso
pp. 6801-6805
Stereographic projections path integral in S1 and (S2)m manifolds
M. F. Russo, Jr. and E. Curotto
pp. 6806-6815
Extension of the fourfold way for calculation of global diabatic
potential energy surfaces of complex, multiarrangement,
non-Born–Oppenheimer systems: Application to HNCO(S0,S1)
Hisao Nakamura and Donald G. Truhlar
pp. 6816-6829
Correlated and gauge invariant calculations of nuclear magnetic
shielding constants using the continuous transformation of the
origin of the current density approach
Andrea Ligabue, Stephan P. A. Sauer, and Paolo Lazzeretti
pp. 6830-6845
Local energy equation for two-electron atoms and relation between
kinetic energy and electron densities
N. H. March
pp. 6846-6851
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Accurate quantum mechanical calculation for the N+OH reaction
Mao-Du Chen, Bi-Yu Tang, Ke-Li Han, Nan-Quan Lou, and John Z. H. Zhang
pp. 6852-6857
Excited states of beryllium isoelectronic series from explicitly correlated wave functions
F. J. Ga'lvez, E. Buendi'a, and A. Sarsa
pp. 6858-6867
A theoretical study of the NiO2 species
Ke Deng, Jinlong Yang, and Qingshi Zhu
pp. 6868-6873
Electronic structure of the trimethylenemethane diradical in its ground
and electronically excited states: Bonding, equilibrium geometries,
and vibrational frequencies
Lyudmila V. Slipchenko and Anna I. Krylov
pp. 6874-6883
Structures and properties the lead-doped carbon clusters PbCn/PbC
[n+] /PbC [n-] (n = 1–10)
Guoliang Li, Xiaopeng Xing, and Zichao Tang
pp. 6884-6897
First principles prediction of isotopic shifts in H2O
David W. Schwenke
pp. 6898-6904
Photodissociation spectroscopy of Ca+-formaldehyde
W.-Y. Lu, T.-H. Wong, Y. Sheng, and P. D. Kleiber
pp. 6905-6914
Amide I modes in the N-methylacetamide dimer and glycine
dipeptide analog: Diagonal force constants
Sihyun Ham and Minhaeng Cho
pp. 6915-6922
Femtosecond dynamics of solvated oxygen anions.
I. Bifurcated electron transfer dynamics probed by
photoelectron spectroscopy
D. Hern Paik, Nam Joon Kim, and Ahmed H. Zewail
pp. 6923-6929
Femtosecond dynamics of solvated oxygen anions.
II. Nature of dissociation and caging in finite-sized clusters
Nam Joon Kim, D. Hern Paik, and Ahmed H. Zewail
pp. 6930-6940
Quasi-classical trajectory study of H2 elimination in the
photodissociation of difluoroethylenes at 193 nm
S. A. Va'zquez, F. J. Aoiz, L. Ban~ares, J. Santamari'a,
E. Marti'nez-Nu'n~ez, and A. Ferna'ndez-Ramos
pp. 6941-6945
A finite basis representation Lanczos calculation of the
bend energy levels of methane
Xiao-Gang Wang and Tucker Carrington, Jr.
pp. 6946-6956
Raman spectroscopic investigation of small
matrix-isolated lithium clusters
Andreas Kornath, Alexander Kaufmann,
Anja Zoermer, and Ralf Ludwig
pp. 6957-6963
Molecular orbital study of mechanisms of the reactions
of alkyl bromides with O(3P) atoms
Jonathan E. Stevens, Marina S. Kaufman, and Keiji Morokuma
pp. 6964-6973
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Glass and polycrystal states in a lattice spin model
Andrea Cavagna, Irene Giardina, and Toma's S. Grigera
pp. 6974-6988
Entropy and thermalization of particles in liquids
D. Osorio-Gonza'lez, M. Mayorga, J. Orozco, and L. Romero-Salazar
pp. 6989-6996
Selective cross-polarization in solution state nuclear magnetic
resonance of scalar coupled spin [(1/2)] and quadrupolar nuclei
Thomas R. Eykyn, David J. Philp, and Philip W. Kuchel
pp. 6997-7004
Mean-field theory of ice phase stability
Hyung-June Woo and P. A. Monson
pp. 7005-7011
Understanding and predicting the temporal response
of laser-induced incandescence from carbonaceous particles
H. A. Michelsen
pp. 7012-7045
ing of apolar and polar solutes in nematic solvents
T. Dingemans, D. J. Photinos, E. T. Samulski, A. F. Terzis, and C. Wutz
pp. 7046-7061
A comparative study of the hydration of Na+ and K+ with refined
polarizable model potentials
Mauricio Carrillo-Tripp, Humberto Saint-Martin,
and Iva'n Ortega-Blake
pp. 7062-7073
Surfaces, Interfaces, and Materials
Vibrational energy relaxation of aqueous azide ion confined in reverse micelles
Q. Zhong, A. P. Baronavski, and J. C. Owrutsky
pp. 7074-7080
Combining density-functional calculations with kinetic models: NO/Rh(111)
C. G. M. Hermse, F. Frechard, A. P. van Bavel, J. J. Lukkien,
J. W. Niemantsverdriet, R. A. van Santen, and A. P. J. Jansen
pp. 7081-7089
Surface induced dissociations of protonated ethanol monomer,
dimer and trimer ions: Trimer break-down graph from the collision
energy dependence of projectile fragmentation
C. Mair, M. Lezius, Z. Herman, and T. D. Ma"rk
pp. 7090-7096
Multi-scale scanning tunneling microscopy imaging of
self-organized regioregular poly(3-hexylthiophene) films
B. Gre'vin, P. Rannou, R. Payerne, A. Pron, and J. P. Travers
pp. 7097-7102
A theoretical model of the static polarizability of carbon buckyonions
S. Iglesias-Groth, A. Ruiz, J. Breto'n, and J. M. Gomez Llorente
pp. 7103-7111
Polymers, Biopolymers, and Complex Systems
Polymer translocation through a long nanopore
Elena Slonkina and Anatoly B. Kolomeisky
pp. 7112-7118
Picosecond conformational relaxation of singlet
excited polyfluorene in solution
Fernando B. Dias, Anto'nio L. Mac,anita, J. Seixas de Melo,
Hugh D. Burrows, Roland Gu"ntner, Ulli Scherf,
and Andrew P. Monkman
pp. 7119-7126
Theory of sequence-dependent DNA elasticity
Bernard D. Coleman, Wilma K. Olson, and David Swigon
pp. 7127-7140
LETTERS TO THE EDITOR
Notes
Photoionization threshold shapes of metal clusters
Kin Wong and Vitaly V. Kresin
pp. 7141-7143
Photodissociation of vibrationally excited ammonia:
Rotational excitation in the NH2 product
Andreas Bach, J. Matthew Hutchison, Robert J. Holiday, and F. Fleming Crim
pp. 7144-7145
Diffusivity in periodic arrays of spherical cavities
Alexander M. Berezhkovskii, Vladimir Yu. Zitserman,
and Stanislav Y. Shvartsman
pp. 7146-7147
Errata
Publisher's Note: "No `delayed' muonium-formation in organic
liquids" [J. Chem. Phys. 118, 3233 (2003)]
David C. Walker, Stefan Karolczak, Gerald B. Porter, and Hugh A. Gillis
p. 7148