The Journal of Chemical Physics, 2004, V 121, N 20, November 22.
COMMUNICATIONS
Strong light fields coax intramolecular
reactions on femtosecond time scales
M. Krishnamurthy, F. A. Rajgara, and D. Mathur
pp. 9765-9768
ARTICLES
Theoretical Methods and Algorithms
Molecular potential energy surfaces
by interpolation: Strategies for faster convergence
Gloria E. Moyano and Michael A. Collins
pp. 9769-9775
Comparison of methods for finding
saddle points without knowledge of the final states
R. A. Olsen, G. J. Kroes, G. Henkelman,
A. Arnaldsson, and H. Jonsson
pp. 9776-9792
Scaled opposite-spin second Moller–Plesset
correlation energy: An economical
electronic structure method
Yousung Jung, Rohini C. Lochan,
Anthony D. Dutoi, and Martin Head-Gordon
pp. 9793-9802
Real-time linear response for
time-dependent density-functional theory
Roi Baer and Daniel Neuhauser
pp. 9803-9807
Parallel replica dynamics with a
heterogeneous distribution of barriers:
Application to n-hexadecane pyrolysis
Oyeon Kum, Brad M. Dickson,
Steven J. Stuart, Blas P. Uberuaga,
and Arthur F. Voter
pp. 9808-9819
Nonperturbative modeling of two-photon
absorption in a three-state system
Robert P. Lucht, Sukesh Roy,
and James R. Gord
pp. 9820-9829
Spatial distributions of angular
momenta in quantum and
quasiclassical stereodynamics
Marcelo P. de Miranda, F. Javier Aoiz,
V. Saez-Rabanos, and Mark Brouard
pp. 9830-9843
Efficiency considerations in the
construction of interpolated potential
energy surfaces for the calculation
of quantum observables by diffusion Monte Carlo
Deborah L. Crittenden,
Keiran C. Thompson, Mary Chebib, a
nd Meredith J. T. Jordan
pp. 9844-9854
Gas Phase Dynamics and Structure:
Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Photoionization and photodissociation
dynamics of the B 1 and C 1u states of H2 and D2
F. Aguirre and S. T. Pratt
pp. 9855-9864
Transition state dynamics of OHF on
several electronic states: Photodetachment
spectrum of OHF– and conical intersections
Lola Gonzalez-Sanchez,
Susana Gomez-Carrasco, Alfredo Aguado,
Miguel Paniagua, M. Luz Hernandez,
Jose M. Alvarino, and Octavio Roncero
pp. 9865-9875
Relaxation behavior of rovibrationally
excited H2 in a rarefied expansion
P. Vankan, D. C. Schram, and R. Engeln
pp. 9876-9884
Microwave Fourier transform spectrum
of the water-carbonyl sulfide complex
Yoshio Tatamitani and Teruhiko Ogata
pp. 9885-9890
Dissociative electron attachment to
dinitrogen pentoxide, N2O5
P. Cicman, G. A. Buchanan, G. Marston,
B. Gulejova, J. D. Skalny, N. J. Mason,
P. Scheier, and T. D. Mark
pp. 9891-9897
Different approaches for the calculation
of electronic excited states of
nonstoichiometric alkali halide clusters:
The example of Na3F
G. Durand, M.-C. Heitz, F. Spiegelman,
C. Meier, R. Mitri, V. Bonai-Koutecky,
and J. Pittner
pp. 9898-9905
Ultrafast excited state dynamics of the
Na3F cluster: Quantum wave packet
and classical trajectory calculations
compared to experimental results
M.-C. Heitz, G. Durand, F. Spiegelman,
C. Meier, R. Mitri, and V. Bonai-Koutecky
pp. 9906-9916
Magnitude and orientation dependence
of intermolecular interaction of
perfluoropropane dimer studied by
high-level ab initio calculations:
Comparison with propane dimer
Seiji Tsuzuki, Tadafumi Uchimaru,
Masuhiro Mikami, and Shingo Urata
pp. 9917-9924
Density functional study of the adsorption
of propene on silver clusters,
Ag (m = 1–5; q = 0, +1)
Steeve Chretien, Mark S. Gordon,
and Horia Metiu
pp. 9925-9930
PDF (347 kB)
Density functional study of the adsorption
of propene on mixed gold-silver clusters,
AunAgm: Propensity rules for binding
Steeve Chretien, Mark S. Gordon,
and Horia Metiu
pp. 9931-9937
Optical-optical double resonance
photoionization spectroscopy of nf
Rydberg states of nitric oxide
Runchuan Zhao, Ian M. Konen,
and Richard N. Zare
pp. 9938-9947
Collisional deexcitation of optically
allowed excited atoms by axially
symmetric molecules
Tsutomu Watanabe and Mauro Stener
pp. 9948-9958
Theoretical determination of
parity-violating vibrational frequency
differences between the
enantiomers of chiral molecules
Rosario G. Viglione
pp. 9959-9963
Spatially resolved gas phase
composition measurements in
supersonic flows using tunable
diode laser absorption spectroscopy
Paolo Paci, Yury Zvinevich,
Shinobu Tanimura, Barbara E. Wyslouzil,
Mark Zahniser, Joanne Shorter,
David Nelson, and Barry McManus
pp. 9964-9970
Double proton transfer behavior and
one-electron oxidation effect in
double H-bonded glycinamide-formic
acid complex
Ping Li and Yuxiang Bu
pp. 9971-9981
Ab initio benchmark study for the
oxidative addition of CH4 to Pd:
Importance of basis-set flexibility
and polarization
G. Theodoor de Jong, Miquel Sola,
Lucas Visscher, and F. Matthias Bickelhaupt
pp. 9982-9992
Electron attachment and detachment:
Electron affinities of isomers of
trifluoromethylbenzonitrile
Thomas M. Miller, A. A. Viggiano,
Jeffrey F. Friedman, and Jane M. Van Doren
pp. 9993-9998
Reaction kinetics of the addition
of atomic sulfur to nitric oxide
A. Goumri, Diane D. Shao,
and Paul Marshall
pp. 9999-10005
Mechanism for the formation of gas-phase
protonated alcohol-ether adducts by
VUV laser ionization and density-functional calculations
Selay Lam, Y. J. Shi, N. J. Mosey,
T. K. Woo, and R. H. Lipson
pp. 10006-10014
Time-resolved relaxation dynamics
of Hg (11n16,n = 18) clusters following
intraband excitation at 1.5 eV
Jan R. R. Verlet, Arthur E. Bragg,
Aster Kammrath, Ori Cheshnovsky,
and Daniel M. Neumark
pp. 10015-10025
Broken-symmetry unrestricted
hybrid density functional calculations
on nickel dimer and nickel hydride
Cristian V. Diaconu, Art E. Cho,
J. D. Doll, and David L. Freeman
pp. 10026-10040
Ab Initio calculations and vibrational
energy level fits for the lower
singlet potential-energy surfaces of C3
Khalil Ahmed, Gabriel G. Balint-Kurti,
and Colin M. Western
pp. 10041-10051
Condensed Phase Dynamics, Structure,
and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Path integral influence functional
theory of dynamics of coherence
between vibrational states of solute
in condensed phase
Taiji Mikami and Susumu Okazaki
pp. 10052-10064
X-ray absorption spectra of water within
a plane-wave Car-Parrinello molecular
dynamics framework
Matteo Cavalleri, Michael Odelius,
Anders Nilsson, and Lars G. M. Pettersson
pp. 10065-10075
The decay of pair correlations in
quantum hard-sphere fluids
Lorna E. Bailey and Luis M. Sese
pp. 10076-10087
Vibrational relaxation in the condensed phase
H. J. Bakker
pp. 10088-10095
A modified TIP3P water potential
for simulation with Ewald summation
Daniel J. Price and Charles L. Brooks III
pp. 10096-10103
Selection rules for probing biexcitons
and electron spin transitions in
isotropic quantum dot ensembles
Gregory D. Scholes
pp. 10104-10110
Density-functional theory-based
molecular simulation study of liquid methanol
Jan-Willem Handgraaf, Evert Jan Meijer,
and Marie-Pierre Gaigeot
pp. 10111-10119
Out-of-equilibrium dynamical
fluctuations in glassy systems
C. Chamon, P. Charbonneau,
L. F. Cugliandolo, D. R. Reichman,
and M. Sellitto
pp. 10120-10137
Photocontrolled oscillatory
dynamics in the bromate-1,
4-cyclohexanedione reaction
Jichang Wang, Krishan Yadav,
Bei Zhao, QingYu Gao, and
Do Sung Huh
pp. 10138-10144
Combinatorial entropy and
phase diagram of partially ed ice phases
Luis G. MacDowell, Eduardo Sanz,
Carlos Vega, and Jose Luis F. Abascal
pp. 10145-10158
Locating stationary points of
sorbate-zeolite potential energy
surfaces using interval analysis
Youdong Lin and Mark A. Stadtherr
pp. 10159-10166
Two-photon two-color nuclear
magnetic resonance
Philip T. Eles and Carl A. Michal
pp. 10167-10173
Surfaces, Interfaces, and Materials
Frequency- and time-domain
femtosecond vibrational sum
frequency generation from CO
adsorbed on Pt(111)
W. G. Roeterdink, O. Berg, and M. Bonn
pp. 10174-10180
Intrinsic and extrinsic factors in
anion electron-stimulated desorption:
D– from deuterated hydrocarbons
condensed on Kr and water ice films
Pawe Moejko, Andrew D. Bass,
Luc Parenteau, and Leon Sanche
pp. 10181-10189
Radiative and nonradiative decay
rates of a molecule close to a
metal particle of complex shape
Oliviero Andreussi, Stefano Corni,
Benedetta Mennucci, and Jacopo Tomasi
pp. 10190-10202
Molecular ing in isonicotinic acid
on rutile TiO2(110) investigated
with valence band photoemission
James N. O'Shea, Janine C. Swarbrick,
Katharina Nilson, Carla Puglia,
Barbara Brena, Yi Luo, and Vin R. Dhanak
pp. 10203-10208
Effect of cation distribution on
self-diffusion of molecular hydrogen
in Na3Al3Si3O12 sodalite:
A molecular dynamics study
A. W. C. van den Berg, S. T. Bromley,
E. Flikkema, and J. C. Jansen
pp. 10209-10216
Surface phase behavior in Langmuir
monolayers of diethylene glycol
mono-n-hexadecyl ether at the
air-water interface
Md. Nazrul Islam and Teiji Kato
pp. 10217-10222
Vibrational relaxation at the
liquid/liquid interface
Ilan Benjamin
pp. 10223-10232
CdS:Mn nanocrystals passivated
by ZnS: Synthesis and luminescent properties
Heesun Yang, Paul H. Holloway,
Garry Cunningham, and Kirk S. Schanze
pp. 10233-10240
First-principles study of C adsorption,
O adsorption, and CO dissociation
on flat and stepped Ni surfaces
Tao Li, Bhawna Bhatia, and
David S. Sholl
pp. 10241-10249
Solution combustion derived
nanocrystalline Zn2SiO4:Mn
phosphors: A spectroscopic view
R. P. Sreekanth Chakradhar,
B. M. Nagabhushana,
G. T. Chandrappa, K. P. Ramesh,
and J. L. Rao
pp. 10250-10259
Line shapes and satellites in
high-resolution x-ray photoelectron
spectra of large -conjugated
organic molecules
A. Scholl, Y. Zou, M. Jung, Th. Schmidt,
R. Fink, and E. Umbach
pp. 10260-10267
Polymers, Biopolymers, and Complex Systems
Translocation of a -hairpin-forming
peptide through a cylindrical tunnel
Serdal Kirmizialtin, Venkat Ganesan,
and Dmitrii E. Makarov
pp. 10268-10277
Fractional Brownian dynamics in proteins
G. R. Kneller and K. Hinsen
pp. 10278-10283
Effect of salt bridges on the energy
landscape of a model protein
David J. Wales and Peter E. J. Dewsbury
pp. 10284-10290
General relationships between the
mobility of a chain fluid and various
computed scalar metrics
Joanne Budzien, John D. McCoy,
and Douglas B. Adolf
pp. 10291-10298
Discrimination in isotropic, nematic,
and smectic phases of chiral
calamitic molecules: A computer
simulation study
Y. Huh and N. M. Cann
pp. 10299-10308