The Journal of Chemical Physics, 2003, V 119, N 23, 15 December.
Exploring the Opsin shift with ab initio methods: Geometry and counterion
effects on the electronic spectrum of retinal
Marko Schreiber, Volker Bu?, and Minoru Sugihara
pp. 12045-12048
Reduction of the hydrophobic attraction between charged solutes in water
J. Dzubiella and J.-P. Hansen
pp. 12049-12052
Enhanced hydrolysis at monolayer MgO films
L. Savio, E. Celasco, L. Vattuone, and M. Rocca
pp. 12053-12056
Quantum dynamics scattering study of AB + CDE reactions:
A seven-dimensional treatment for the H2 + C2H reaction
Dunyou Wang
pp. 12057-12062
A new approach to calculating the memory kernel of the generalized
quantum master equation for an arbitrary system–bath coupling
Qiang Shi and Eitan Geva
pp. 12063-12076
Recovery of the Smoluchowski–Collins–Kimball kinetics parameters
from fluorescence quenching decays
Jacek Klos and Andrzej Molski
pp. 12077-12083
Absolute entropy and free energy of fluids using the hypothetical
scanning method. I. Calculation of transition probabilities from
local grand canonical partition functions
Agnieszka Szarecka, Ronald P. White, and Hagai Meirovitch
pp. 12084-12095
Absolute entropy and free energy of fluids using the hypothetical
scanning method. II. Transition probabilities from canonical Monte
Carlo simulations of partial systems
Ronald P. White and Hagai Meirovitch
pp. 12096-12105
Monte Carlo wave-function approach to the quantum-phase dynamics
of a dissipative molecular system interacting with a single-mode
amplitude-squeezed field
Masayoshi Nakano, Ryohei Kishi, Tomoshige Nitta, and Kizashi Yamaguchi
pp. 12106-12118
Heat capacity estimators for random series path-integral methods
by finite-difference schemes
Cristian Predescu, Dubravko Sabo, J. D. Doll, and David L. Freeman
pp. 12119-12128
Comparative assessment of a new nonempirical density functional:
Molecules and hydrogen-bonded complexes
Viktor N. Staroverov, Gustavo E. Scuseria, Jianmin Tao, and John P. Perdew
pp. 12129-12137
Core-hole Hamiltonians and corrected equivalent core model
for systems with equivalent atoms
Nikolai V. Kryzhevoi, Nickolay V. Dobrodey, and Lorenz S. Cederbaum
pp. 12138-12152
Similarity transformed semiclassical dynamics
Troy Van Voorhis and Eric J. Heller
pp. 12153-12162
A nonequilibrium Monte Carlo approach to potential refinement in inverse problems
Nigel B. Wilding
pp. 12163-12168
The Kramers' restricted complete active space self-consistent-field
method for two-component molecular spinors and relativistic
effective core potentials including spin–orbit interactions
Yong Seok Kim and Yoon Sup Lee
pp. 12169-12178
Practical evaluation of condensed phase quantum correlation functions:
A Feynman–Kleinert variational linearized path integral method
Jens Aage Poulsen, Gunnar Nyman, and Peter J. Rossky
pp. 12179-12193
Self-consistent density matrix algorithm for electronic structure and
excitations of molecules and aggregates
Shaul Mukamel and Oleg Berman
pp. 12194-12204
A fast-Fourier transform method to solve continuum-electrostatics
problems with truncated electrostatic interactions: Algorithm and
application to ionic solvation and ion–ion interaction
Christine Peter, Wilfred F. van Gunsteren, and Philippe H. Hunenberger
pp. 12205-12223
Electron rescattering and the dissociative ionization of alcohols in intense laser light
F. A. Rajgara, M. Krishnamurthy, and D. Mathur
pp. 12224-12230
Theoretical calculations of the Xe chemical shifts in cryptophane cages
Devin N. Sears and Cynthia J. Jameson
pp. 12231-12244
Laser spectroscopy of NiI: Ground and low-lying electronic states
W. S. Tam, J. W.-H. Leung, Shui-Ming Hu, and A. S.-C. Cheung
pp. 12245-12250
Density and binding forces: Rotational barrier of ethane
J. Fernandez Rico, R. Lopez, I. Ema, and G. Ramirez
pp. 12251-12256
A comparative study of electron and positron scattering from
chlorobenzene (C6H5Cl) and chloropentafluorobenzene
(C6F5Cl) molecules
C. Makochekanwa, O. Sueoka, and M. Kimura
pp. 12257-12263
Collision-induced absorption in the rototranslational band of dense hydrogen gas
Magnus Gustafsson, Lothar Frommhold, Denise Bailly, Jean-Pierre Bouanich,
and Claude Brodbeck
pp. 12264-12270
A systematic ab initio study of the structure and vibrational spectroscopy of
HgCl2, HgBr2, and HgBrCl
Nikolai B. Balabanov and Kirk A. Peterson
pp. 12271-12278
Kohn–Sham density-functional study of the adsorption of acetylene and
vinylidene on iron clusters, Fen/Fe (n = 1–4)
Steeve Chretien and Dennis R. Salahub
pp. 12279-12290
Kohn–Sham density-functional study of the formation of benzene from
acetylene on iron clusters, Fe/Fe (n = 1–4)
Steeve Chretien and Dennis R. Salahub
pp. 12291-12300
Finite temperature behavior of impurity doped Lithium cluster, Li6Sn
Kavita Joshi and D. G. Kanhere
pp. 12301-12307
Dynamics of electronic excitation in collisions of alkali atoms with noble-gas
atoms using atomic core potentials
A. Reyes and D. A. Micha
pp. 12308-12315
Dynamics of spin–orbit recoupling in collisions of alkali atoms with
noble-gas atoms using atomic core potentials
A. Reyes and D. A. Micha
pp. 12316-12322
A theoretical investigation of valence and Rydberg electronic states of acrolein
Francesco Aquilante, Vincenzo Barone, and Bjorn O. Roos
pp. 12323-12334
Highly predissociative levels of CH3S (A 2A1) detected with degenerate
four-wave mixing
Chin-Ping Liu, Yoshiyuki Matsuda, and Yuan-Pern Lee
pp. 12335-12341
Autoionization in I and I2 observed by multiphoton ionization and
photoelectron spectroscopy: Two atomic iodine Rydberg series
built on the 5s25p4 3P1 ion core and revised value for the I+(3P1) limit
Y.-Y. Gu, A. M. Chojnacki, C. J. Zietkiewicz, A. A. Senin, and J. G. Eden
pp. 12342-12350
One-photon mass-analyzed threshold ionization spectroscopy of
2-bromopropene (2-C3H5Br): Analysis of vibration and internal
rotation in the cation
Mina Lee and Myung Soo Kim
pp. 12351-12359
Theoretical studies of intersystem crossing effects in the O(3P, 1D) + H2 reaction
Biswajit Maiti and George C. Schatz
pp. 12360-12371
Cross-relaxation between macromolecular and solvent spins:
The role of long-range dipole couplings
Bertil Halle
pp. 12372-12385
Ab initio molecular dynamics study of polarization effects on ionic
hydration in aqueous AlCl3 solution
Takashi Ikeda, Masaru Hirata, and Takaumi Kimura
pp. 12386-12392
Mechanism of unidirectional motions of chiral molecular motors
driven by linearly polarized pulses
Kunihito Hoki, Masahiro Yamaki, Shiro Koseki, and Yuichi Fujimura
pp. 12393-12398
Fast relaxation in the structural glass and glassy crystal of ethanol
and cyano cyclohexane: a quasielastic light scattering study
N. V. Surovtsev, S. V. Adichtchev, J. Wiedersich, V. N. Novikov, and E. A. Rossler
pp. 12399-12408
Stationary points and dynamics in high-dimensional systems
David J. Wales and Jonathan P. K. Doye
pp. 12409-12416
Time dependent density functional theory study of charge-transfer
and intramolecular electronic excitations in acetone–water systems
Leonardo Bernasconi, Michiel Sprik, and Jurg Hutter
pp. 12417-12431
Near-infrared spectroscopic study of water at high temperatures
and pressures
Yusuke Jin and Shun-ichi Ikawa
pp. 12432-12438
Departures from the correlation of time- and temperature-dependences
of the -relaxation in molecular glass-formers
C. M. Roland, M. Paluch, and S. J. Rzoska
pp. 12439-12441
Application of database methods to the prediction of B3LYP-optimized
polyhedral water cluster geometries and electronic energies
David J. Anick
pp. 12442-12456
Influence of ions on the hydrogen-bond structure in liquid water
Anne Willem Omta, Michel F. Kropman, Sander Woutersen, and Huib J. Bakker
pp. 12457-12461
Excited-state charge transfer dynamics in systems of aromatic adsorbates
on TiO2 studied with resonant core techniques
J. Schnadt, J. N. O'Shea, L. Patthey, L. Kjeldgaard, J. Ahlund, K. Nilson,
J. Schiessling, J. Krempasky, M. Shi, O. Karis, C. Glover, H. Siegbahn,
N. Martensson, and P. A. Bruhwiler
pp. 12462-12472
Equilibration in two chambers connected by a capillary
Leonardo Dagdug, Alexander M. Berezhkovskii, Stanislav Y. Shvartsman,
and George H. Weiss
pp. 12473-12478
A cunning strategy in design of polymeric nanomaterials with novel microstructures
Lei Huang, Xuehao He, Tianbai He, and Haojun Liang
pp. 12479-12486
Asymptotic relations between time-lag and higher moments of transient nucleation flux
Vitaly A. Shneidman
pp. 12487-12491
Effect of a static electric field on the vibrational and electronic properties
of a compressed CO adlayer on Pt(110) in nonaqueous electrolyte as
probed by infrared reflection–absorption spectroscopy and infrared-visible
sum-frequency generation spectroscopy
F. Vidal, B. Busson, A. Tadjeddine, and A. Peremans
pp. 12492-12498
Structural quantum isotope effects in amorphous beryllium hydride
Sujatha Sampath, Kristina M. Lantzky, Chris J. Benmore, Jorg Neuefeind,
Joan E. Siewenie, Peter A. Egelstaff, and Jeffery L. Yarger
pp. 12499-12502
Core level spectroscopy and reactivity of coadsorbed K+O layers on r
econstructed Rh(110) surfaces
S. Gunther, H. Marbach, R. Imbihl, A. Baraldi, S. Lizzit, and M. Kiskinova
pp. 12503-12509
A new methodology and model for characterization of nucleation and growth kinetics in solids
D. J. Safarik and C. B. Mullins
pp. 12510-12524
NO adsorption on Rh(100). I. Structural characterization of the adlayers
F. Bondino, G. Comelli, A. Baraldi, E. Vesselli, R. Rosei, A. Goldoni,
S. Lizzit, C. Bungaro, S. de Gironcoli, and S. Baroni
pp. 12525-12533
NO adsorption on Rh(100). II. Stability of the adlayers
F. Bondino, G. Comelli, A. Baraldi, E. Vesselli, R. Rosei, A. Goldoni, and S. Lizzit
pp. 12534-12539
Structure and dynamics of liquid water adsorbed on the external
walls of carbon nanotubes
J. Marti and M. C. Gordillo
pp. 12540-12546
C60 bonding to graphite and boron nitride surfaces
P. Reinke, H. Feldermann, and P. Oelhafen
pp. 12547-12552
Rotational effects in dissociation of H2 on Pd(111): Quantum and classical study
H. F. Busnengo, E. Pijper, G. J. Kroes, and A. Salin
pp. 12553-12562
Effect of an external electric field on the charge transport parameters in
organic molecular semiconductors
J. C. Sancho-Garcia, G. Horowitz, J. L. Bredas, and J. Cornil
pp. 12563-12568
Molecular-dynamics simulations of the ethanol liquid–vapor interface
Ramona S. Taylor and Roseanne L. Shields
pp. 12569-12576
Hydrogen bonding between adsorbed deprotonated glycine molecules on Cu(110)
M. Nyberg, M. Odelius, A. Nilsson, and L. G. M. Pettersson
pp. 12577-12585
The effect of discrete attractive fluid–wall interaction potentials on adsorption
isotherms of Lennard-Jones fluid in cylindrical pores
Xianren Zhang, Dapeng Cao, and Wenchuan Wang
pp. 12586-12592
Examination of liquid metal surfaces through angular and energy measurements
of inert gas collisions with liquid Ga, In, and Bi
Michelle Manning, Jason A. Morgan, David J. Castro, and Gilbert M. Nathanson
pp. 12593-12604
Formation of neutral and charged gold carbonyls on highly facetted gold nanostructures
Thoi-Dai Chau, Thierry Visart de Bocarme, Norbert Kruse, Richard L. C. Wang,
and Hans Jurgen Kreuzer
pp. 12605-12610
Density-functional theory for polar fluids at functionalized surfaces. I. Fluid-wall association
Sandeep Tripathi and Walter G. Chapman
pp. 12611-12620
Structure of polyelectrolytes in 3:1 salt solutions
J. M. G. Sarraguca, M. Skepo, A. A. C. C. Pais, and P. Linse
pp. 12621-12628
Depletion interactions induced by flexible polymers in solutions
of rod-like macromolecules
Xiaoling Wang and Avik P. Chatterjee
pp. 12629-12634
Adsorption of rod-like polyelectrolytes onto weakly charged surfaces
Hao Cheng and Monica Olvera de la Cruz
pp. 12635-12644
Lattice model of equilibrium polymerization. IV. Influence of activation,
chemical initiation, chain scission and fusion, and chain stiffness on
polymerization and phase separation
Jacek Dudowicz, Karl F. Freed, and Jack F. Douglas
pp. 12645-12666
Effect of polymer–polymer interactions on the surface tension of
colloid–polymer mixtures
A. Moncho-Jorda, B. Rotenberg, and A. A. Louis
pp. 12667-12672
Anomalous diffusion of vibrational energy in proteins
Xin Yu and David M. Leitner
pp. 12673-12679
Comment on "Strontium clusters: Many-body potential, energetics, and structural
transitions" [J. Chem. Phys. 115, 3640 (2001)]
Jonathan P. K. Doye and Florent Calvo
pp. 12680-12681
Erratum: Six-dimensional variational calculation of the bending energy levels of
HF trimer and DF trimer [J. Chem. Phys. 115, 9781 (2001)]
Xiao-Gang Wang and Tucker Carrington, Jr.
p. 12682