The Journal of Chemical Physics, 2003, V 119, N 22, December 8.
Combined first-principles calculation and neural-network correction
approach for heat of formation
LiHong Hu, XiuJun Wang, LaiHo Wong, and GuanHua Chen
pp. 11501-11507
Internal noise stochastic resonance in a circadian clock system
Zhonghuai Hou and Houwen Xin
pp. 11508-11512
On intervector angle descriptions and their numerical implementation
for solving molecular problems
Mirjana Mladenovic
pp. 11513-11525
Representation of the exact relativistic electronic Hamiltonian
within the regular approximation
Michael Filatov and Dieter Cremer
pp. 11526-11540
Extended Hellmann–Feynman forces, canonical representations,
and exponential propagators in the mixed quantum-classical
molecular dynamics
P. Grochowski and B. Lesyng
pp. 11541-11555
An efficient method for computation of long-ranged Coulomb
forces in computer simulation of ionic fluids
Eugene Yakub and Claudio Ronchi
pp. 11556-11560
Conical intersections of three states: Energies, derivative couplings,
and the geometric phase effect in the neighborhood of degeneracy
subspaces. Application to the allyl radical
Seungsuk Han and David R. Yarkony
pp. 11561-11569
Density matrix functional theory of four-electron systems
Jerzy Cioslowski, Marcin Buchowiecki, and Paul Ziesche
pp. 11570-11573
Restricted open-shell Kohn–Sham theory for –* transitions.
I. Polyenes, cyanines, and protonated imines
Stephan Grimm, Christel Nonnenberg, and Irmgard Frank
pp. 11574-11584
Restricted open-shell Kohn–Sham theory for –* transitions.
II. Simulation of photochemical reactions
Christel Nonnenberg, Stephan Grimm, and Irmgard Frank
pp. 11585-11590
Advantages and limitations of Kohn–Sham orbitals as single
electron basis for multireference configuration interaction and
multireference perturbation theory
Thomas Hupp, Bernd Engels, and Andreas Gorling
pp. 11591-11601
Quantum wave packet study of reactive and inelastic scattering between C(1D) and H2
Shi Ying Lin and Hua Guo
pp. 11602-11608
Spectroscopic study of N2O+(A 2+) by photofragment excitation spectrum
Haifeng Xu, Ying Guo, Qifeng Li, Shilin Liu, Xingxiao Ma, Jun Liang, and Haiyang Li
pp. 11609-11614
Elusive electron affinity of ClF
Lubos Horny, Kurt W. Sattelmeyer, and Henry F. Schaefer III
pp. 11615-11619
Electronically excited states of sodium–water clusters
Claus Peter Schulz, Christiana Bobbert, Taku Shimosato, Kota Daigoku,
Nobuaki Miura, and Kenro Hashimoto
pp. 11620-11629
Absolute yields of CO(a 3+, d 3i,e 3–) + O from the dissociative
recombination of CO ions with electrons
Richard E. Rosati, Rainer Johnsen, and Michael F. Golde
pp. 11630-11635
Resonance enhanced multiphoton ionization and zero electron
kinetic energy spectroscopy of the DABCO–N2 van der Waals complex:
Divergent energy level spacings as evidence for an offset parallel structure
Mark J. Watkins and Martin C. R. Cockett
pp. 11636-11644
Parallel-tempering Monte Carlo simulations of the finite temperature behavior of (H2O)
F. Wang and K. D. Jordan
pp. 11645-11653
Potential energy surface and rovibrational spectrum of He–N2O dimer
Ben T. Chang, Omololu Akin-Ojo, Robert Bukowski, and Krzysztof Szalewicz
pp. 11654-11670
Full dimensional theoretical study of the torsion-vibration eigenstates
and torsional splittings of CH3OH
Jairo Castillo-Chara and Edwin L. Sibert III
pp. 11671-11681
OCS in small para-hydrogen clusters: Energetics and structure
with N = 1–8 complexed hydrogen molecules
F. Paesani, R. E. Zillich, and K. B. Whaley
pp. 11682-11694
Theoretical study of microscopic solvation of HCl in ammonia: HCl(NH3)n, n = 1–4
Daniel E. Bacelo and Silvina E. Fioressi
pp. 11695-11703
Electron impact ionization of CHF2Cl: Unusual ing of ionization energies
for parent and fragment ions
P. Cicman, K. Gluch, A. Pelc, W. Sailer, S. Matt-Leubner, P. Scheier,
S. Matejcik, P. Lukac, W. D. Robertson, R. N. Compton, and T. D. Mark
pp. 11704-11711
SO2 revisited: Impact of tight d augmented correlation consistent basis
sets on structure and energetics
Angela K. Wilson and Thom H. Dunning, Jr.
pp. 11712-11714
Rotational transitions of SO, SiO, and SiS excited by a discharge in a
supersonic molecular beam: Vibrational temperatures, Dunham coefficients,
Born–Oppenheimer breakdown, and hyperfine structure
M. Eugenia Sanz, Michael C. McCarthy, and Patrick Thaddeus
pp. 11715-11727
Femtosecond time-resolved charged particle imaging studies of
the ultraviolet photodissociation of the NO dimer
Masaaki Tsubouchi, Cornelis A. de Lange, and Toshinori Suzuki
pp. 11728-11739
Polyamorphism in low temperature water: A simulation study
Bertrand Guillot and Yves Guissani
pp. 11740-11752
A comparison of the low-frequency vibrational spectra of liquids
obtained through infrared and Raman spectroscopies
Gerard Giraud and Klaas Wynne
pp. 11753-11764
Reactive vibrational excitation spectroscopy of formic acid in solid argon:
Quantum yield for infrared induced transcis isomerization and
solid state effects on the vibrational spectrum
E. M. S. Macoas, L. Khriachtchev, M. Pettersson, J. Juselius,
R. Fausto, and M. Rasanen
pp. 11765-11772
Stimulated Raman adiabatic passage in the presence of dephasing
Qiang Shi and Eitan Geva
pp. 11773-11787
Density functional theory based molecular-dynamics study of aqueous
chloride solvation
J. M. Heuft and E. J. Meijer
pp. 11788-11791
The two-phase model for calculating thermodynamic properties of liquids
from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids
Shiang-Tai Lin, Mario Blanco, and William A. Goddard III
pp. 11792-11805
Hydrogen bonding and molecular mobility in liquid water in external
electromagnetic fields
Niall J. English and J. M. D. MacElroy
pp. 11806-11813
Photon emission from driven single molecules
Yujun Zheng and Frank L. H. Brown
pp. 11814-11828
Electron spin relaxation due to small-angle motion: Theory for the
canonical orientations and application to hierarchic cage dynamics in ionomers
D. Leporini, V. Schadler, U. Wiesner, H. W. Spiess, and G. Jeschke
pp. 11829-11846
Quantum and tensorial modeling of multipolar nonlinear optical
chromophores by a generalized equivalent internal potential
Jason D. Weibel, David Yaron, and Joseph Zyss
pp. 11847-11863
Theory of electron transfer in the presence of dissipation
Ming-Liang Zhang, Shesheng Zhang, and Eli Pollak
pp. 11864-11877
Luminescence spectroscopy of 3P1 and 3P0 state atomic mercury
isolated in solid Ar, Kr, and Xe
Martin A. Collier and John G. McCaffrey
pp. 11878-11887
A pair-potentials analysis of the emission spectroscopy of 3P1 state atomic
mercury isolated in solid Ar, Kr, and Xe
Martin A. Collier and John G. McCaffrey
pp. 11888-11898
Formation and dynamics of water clusters on Ru(001)
Y. Lilach, V. Buch, and M. Asscher
pp. 11899-11905
Kinetics of H atom adsorption on Si(100) at 500–650 K
A. Kutana, B. Makarenko, and J. W. Rabalais
pp. 11906-11911
Librational heat capacity of fullerenes in the Einstein model
G. P. Johari
pp. 11912-11916
Adsorption from alkane+perfluoroalkane mixtures at fluorophobic
and fluorophilic surfaces. I. Nature of the noncritical adsorption profiles
James Bowers, Ali Zarbakhsh, Hugo K. Christenson,
Ian A. McLure, and Robert Cubitt
pp. 11917-11925
Binding at molecule/gold transport interfaces. I. Geometry and bonding
Harold Basch and Mark A. Ratner
pp. 11926-11942
Binding at molecule/gold transport interfaces. II. Orbitals and density of states
Harold Basch and Mark A. Ratner
pp. 11943-11950
Dielectric -relaxation and ionic conductivity in propylene glycol and its
oligomers measured at elevated pressure
Riccardo Casalini and C. Michael Roland
pp. 11951-11956
Effects of chain stiffness on the quenching of an excited polymer by small quenchers
Ji-Hyun Kim and Sangyoub Lee
pp. 11957-11970
Rotational dynamics of nondipolar and dipolar solutes in an isotropic liquid crystal:
Comparison with an isotropic liquid
G. B. Dutt
pp. 11971-11976
Collective and thermal diffusion in dilute, semidilute, and concentrated
solutions of polystyrene in toluene
J. Rauch and W. Kohler
pp. 11977-11988
Effective interaction between large spheres immersed into a
multicomponent hard-sphere fluid
Douglas Henderson, Darsh T. Wasan, and Andrij Trokhymchuk
pp. 11989-11997
Expanded ensemble and replica exchange methods for simulation
of protein-like systems
Michael K. Fenwick and Fernando A. Escobedo
pp. 11998-12010
Effect of particle interactions on sedimentation field-flow fractionation
of a binary suspension
B. U. Felderhof and M. Martin
pp. 12011-12016
Population and decay of keto states in conjugated polymers
S. I. Hintschich, C. Rothe, S. Sinha, A. P. Monkman,
P. Scandiucci de Freitas, and U. Scherf
pp. 12017-12022
Microphase separation in solutions of associating polyelectrolytes:
Strong segregation approximation
Roman E. Limberger, Igor I. Potemkin, and Alexei R. Khokhlov
pp. 12023-12028
On the feasibility of chemi-ion formation in the system CH2CH(a 4A) + O(3P)
Aristophanes Metropoulos
pp. 12029-12031