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(2003, May) The Journal of Chemical Physics Vol. 118 (18) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2003 (May)Volume118
Issue<   18   >
PublisherAIP Publishing
Mindat Ref. ID2276054Long-form Identifiermindat:1:5:2276054:2
GUID0
Full Reference(2003, May) The Journal of Chemical Physics Vol. 118 (18) AIP Publishing
Plain Text(2003, May) The Journal of Chemical Physics Vol. 118 (18) AIP Publishing
In(2003) The Journal of Chemical Physics Vol. 118. AIP Publishing

Contains

Walter, Derek, Venkatnathan, Arun, Carter, Emily A. (2003) Local correlation in the virtual space in multireference singles and doubles configuration interaction. The Journal of Chemical Physics, 118 (18). 8127-8139 doi:10.1063/1.1565314
Sim, Eunji, Larkin, Joe, Burke, Kieron, Bock, Charles W. (2003) Testing the kinetic energy functional: Kinetic energy density as a density functional. The Journal of Chemical Physics, 118 (18). 8140-8148 doi:10.1063/1.1565316
Werner, Hans-Joachim, Manby, Frederick R., Knowles, Peter J. (2003) Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations. The Journal of Chemical Physics, 118 (18). 8149-8160 doi:10.1063/1.1564816
González, I., González, C., Karasiev, V. V., Ludeña, E. V., Hernández, A. J. (2003) Basis set dependent SCα exchange-only and exchange-correlation calculations. The Journal of Chemical Physics, 118 (18). 8161-8167 doi:10.1063/1.1564813
Yip, Frank, Mazziotti, David, Rabitz, Herschel (2003) A propagation toolkit to design quantum controls. The Journal of Chemical Physics, 118 (18). 8168-8172 doi:10.1063/1.1564815
Shi, Qiang, Geva, Eitan (2003) A relationship between semiclassical and centroid correlation functions. The Journal of Chemical Physics, 118 (18). 8173-8184 doi:10.1063/1.1564814
Ichino, Takatoshi, Igarashi, Yasuhiro, Motoike, Ikuko N., Yoshikawa, Kenichi (2003) Different operations on a single circuit: Field computation on an excitable chemical system. The Journal of Chemical Physics, 118 (18). 8185-8190 doi:10.1063/1.1565103
Maday, Yvon, Turinici, Gabriel (2003) New formulations of monotonically convergent quantum control algorithms. The Journal of Chemical Physics, 118 (18). 8191-8196 doi:10.1063/1.1564043
Witek, Henryk A., Nakano, Haruyuki, Hirao, Kimihiko (2003) Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects. The Journal of Chemical Physics, 118 (18). 8197-8206 doi:10.1063/1.1563618
Heyd, Jochen, Scuseria, Gustavo E., Ernzerhof, Matthias (2003) Hybrid functionals based on a screened Coulomb potential. The Journal of Chemical Physics, 118 (18). 8207-8215 doi:10.1063/1.1564060
Garcı́a-Cuesta, I., Sánchez de Merás, Alfredo M. J., Koch, Henrik (2003) Coupled cluster calculations of the vertical excitation energies of tetracyanoethylene. The Journal of Chemical Physics, 118 (18). 8216-8222 doi:10.1063/1.1565999
Knopp, G., Radi, P., Tulej, M., Gerber, T., Beaud, P. (2003) Collision induced rotational energy transfer probed by time-resolved coherent anti-Stokes Raman scattering. The Journal of Chemical Physics, 118 (18). 8223-8233 doi:10.1063/1.1566437
Parneix, P., Bréchignac, Ph. (2003) Evaporation dynamics of mixed Lennard-Jones atomic clusters. The Journal of Chemical Physics, 118 (18). 8234-8241 doi:10.1063/1.1566738
Ivanov, V. S., Sovkov, V. B., Li, Li (2003) Joint analysis of the attractive and repulsive regions of the Na2 a 3Σu+ state potential: A new empirical potential energy curve. The Journal of Chemical Physics, 118 (18). 8242-8247 doi:10.1063/1.1565107
Yin, Hong-Ming, Sun, Ju-Long, Li, Ya-Min, Han, Ke-Li, He, Guo-Zhong, Cong, Shu-Lin (2003) Photodissociation dynamics of the S2 state of CH3ONO: State distributions and alignment effects of the NO (X2Π) photofragment. The Journal of Chemical Physics, 118 (18). 8248-8255 doi:10.1063/1.1565311
Lehnig, R., Slenczka, A. (2003) Emission spectra of free base phthalocyanine in superfluid helium droplets. The Journal of Chemical Physics, 118 (18). 8256-8260 doi:10.1063/1.1565313
Huarte-Larrañaga, Fermı́n, Manthe, Uwe (2003) Quantum mechanical calculation of the OH+HCl→H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, andJ-shifting results. The Journal of Chemical Physics, 118 (18). 8261-8267 doi:10.1063/1.1565108
Prosmiti, R., Garcı́a-Vela, A. (2003) Wave packet study of the Ar–HBr photolysis: Stereodynamical effects. The Journal of Chemical Physics, 118 (18). 8268-8274 doi:10.1063/1.1565312
Prosmiti, Rita, Farantos, Stavros C. (2003) Periodic orbits and bifurcation diagrams of acetylene/vinylidene revisited. The Journal of Chemical Physics, 118 (18). 8275-8280 doi:10.1063/1.1565991
Sun, Hosung, Freed, Karl F. (2003) The effective valence shell Hamiltonian for spin-orbit coupling. The Journal of Chemical Physics, 118 (18). 8281-8289 doi:10.1063/1.1566000
Kemeny, Andre E., Francisco, Joseph S., Dixon, David A., Feller, David (2003) Accurateab initiostudy of the energetics of phosphorus nitride: Heat of formation, ionization potential, and electron affinity. The Journal of Chemical Physics, 118 (18). 8290-8295 doi:10.1063/1.1565317
Unterberg, C., Gerlach, A., Schrader, T., Gerhards, M. (2003) Structure of the protected dipeptide Ac-Val-Phe-OMe in the gas phase: Towards a β-sheet model system. The Journal of Chemical Physics, 118 (18). 8296-8300 doi:10.1063/1.1565110
Angelani, L., Ruocco, G., Zamponi, F. (2003) Saddles and dynamics in a solvable mean-field model. The Journal of Chemical Physics, 118 (18). 8301-8306 doi:10.1063/1.1565996
Dutt, G. B., Sachdeva, A. (2003) Temperature-dependent rotational relaxation in a viscous alkane: Interplay of shape factor and boundary condition on molecular rotation. The Journal of Chemical Physics, 118 (18). 8307-8314 doi:10.1063/1.1565992
Ando, Koji, Sumi, Hitoshi (2003) Path-integral Monte Carlo calculation of reaction-diffusion equation. The Journal of Chemical Physics, 118 (18). 8315-8320 doi:10.1063/1.1565330
Santoro, Mario, Ceppatelli, Matteo, Bini, Roberto, Schettino, Vincenzo (2003) High-pressure photochemistry of furane crystal. The Journal of Chemical Physics, 118 (18). 8321-8325 doi:10.1063/1.1565997
Patra, Chandra N., Ghosh, Swapan K. (2003) Weighted-density-functional approach to the structure of nonuniform fluids. The Journal of Chemical Physics, 118 (18). 8326-8330 doi:10.1063/1.1565326
Yeh, Ming-Chih, Chen, Li-Jen (2003) Density functional approach on wetting behavior of binary associating mixtures. The Journal of Chemical Physics, 118 (18). 8331-8339 doi:10.1063/1.1565327
Kalampounias, A. G., Yannopoulos, S. N., Steffen, W., Kirillova, L. I., Kirillov, S. A. (2003) Short-time dynamics of glass-forming liquids: Phenyl salicylate (salol) in bulk liquid, dilute solution, and confining geometries. The Journal of Chemical Physics, 118 (18). 8340-8349 doi:10.1063/1.1565325
Song, Yang, Somayazulu, Maddury, Mao, Ho-kwang, Hemley, Russell J., Herschbach, Dudley R. (2003) High-pressure structure and equation of state study of nitrosonium nitrate from synchrotron x-ray diffraction. The Journal of Chemical Physics, 118 (18). 8350-8356 doi:10.1063/1.1566939
Bowron, D. T., Finney, J. L. (2003) Structure of a salt–amphiphile–water solution and the mechanism of salting out. The Journal of Chemical Physics, 118 (18). 8357-8372 doi:10.1063/1.1565102
Nandagopal, Magesh, Utz, Marcel (2003) Thermal versus deformation-induced relaxation in a glass-forming fluid. The Journal of Chemical Physics, 118 (18). 8373-8377 doi:10.1063/1.1564056
Chan, Jerry C. C., Tycko, Robert (2003) Recoupling of chemical shift anisotropies in solid-state NMR under high-speed magic-angle spinning and in uniformly 13C-labeled systems. The Journal of Chemical Physics, 118 (18). 8378-8389 doi:10.1063/1.1565109
Chang, Jaeeon, Sandler, Stanley I. (2003) Determination of liquid–solid transition using histogram reweighting method and expanded ensemble simulations. The Journal of Chemical Physics, 118 (18). 8390-8395 doi:10.1063/1.1565329
Dahler, John S., Qin, Lihong (2003) Nonequilibrium statistical mechanics of chemically reactive fluids. The Journal of Chemical Physics, 118 (18). 8396-8404 doi:10.1063/1.1565331
Bracco, Gianangelo, Ward, Michael D., Scoles, Giacinto (2003) Atomic diffraction study of the interaction of helium atoms with the surface of an organic single crystal: The (001) cleavage planes of guanidinium methanesulfonate. The Journal of Chemical Physics, 118 (18). 8405-8410 doi:10.1063/1.1566934
Perry, Angela, Ahlborn, Heather, Space, Brian, Moore, Preston B. (2003) A combined time correlation function and instantaneous normal mode study of the sum frequency generation spectroscopy of the water/vapor interface. The Journal of Chemical Physics, 118 (18). 8411-8419 doi:10.1063/1.1565994
Datta, Ayan, Pati, Swapan K. (2003) Dipole orientation effects on nonlinear optical properties of organic molecular aggregates. The Journal of Chemical Physics, 118 (18). 8420-8427 doi:10.1063/1.1565320
Dorfman, Kevin D. (2003) Exact computation of the mean velocity, molecular diffusivity, and dispersivity of a particle moving on a periodic lattice. The Journal of Chemical Physics, 118 (18). 8428-8436 doi:10.1063/1.1565322
Bučko, T., Benco, L., Hafner, J. (2003) Defect sites at the (001) surface of mordenite: Anab initiostudy. The Journal of Chemical Physics, 118 (18). 8437-8445 doi:10.1063/1.1565321
Toda, Akihiko (2003) Kinetic barrier of pinning in polymer crystallization: Rate equation approach. The Journal of Chemical Physics, 118 (18). 8446-8455 doi:10.1063/1.1565998
Lyakhova, K. S., Zvelindovsky, A. V., Sevink, G. J. A., Fraaije, J. G. E. M. (2003) Inverse mapping of block copolymer morphologies. The Journal of Chemical Physics, 118 (18). 8456-8459 doi:10.1063/1.1565328
Kalampounias, A. G., Andrikopoulos, K. S., Yannopoulos, S. N. (2003) Probing the sulfur polymerization transitionin situwith Raman spectroscopy. The Journal of Chemical Physics, 118 (18). 8460-8467 doi:10.1063/1.1566938
Kim, Kwang Hee, Huh, June, Jo, Won Ho (2003) Effect of chain topology of block copolymer on micellization: Ring versus linear block copolymer. The Journal of Chemical Physics, 118 (18). 8468-8475 doi:10.1063/1.1566436
Reister, Ellen, Müller, Marcus (2003) Formation of enrichment layers in thin polymer films: The influence of single chain dynamics. The Journal of Chemical Physics, 118 (18). 8476-8488 doi:10.1063/1.1565105
Metzger, Susanne, Müller, Marcus, Binder, Kurt, Baschnagel, Jörg (2003) Surface excess in dilute polymer solutions and the adsorption transition versus wetting phenomena. The Journal of Chemical Physics, 118 (18). 8489-8499 doi:10.1063/1.1559674
Eastwood, Michael P., Hardin, Corey, Luthey-Schulten, Zaida, Wolynes, Peter G. (2003) Statistical mechanical refinement of protein structure prediction schemes. II. Mayer cluster expansion approach. The Journal of Chemical Physics, 118 (18). 8500-8512 doi:10.1063/1.1565106
Sheng, Yu-Jane, Lin, Han-Jou, Chen, Jeff Z. Y., Tsao, Heng-Kwong (2003) Effect of the intermediate state on the loop-to-coil transition of a telechelic chain. The Journal of Chemical Physics, 118 (18). 8513-8520 doi:10.1063/1.1562771
Ivlev, B. I., Ramos Cárdenas, J. J. (2003) Compression fluctuations of chain molecules. The Journal of Chemical Physics, 118 (18). 8521-8524 doi:10.1063/1.1561617
Paricaud, Patrice, Varga, Szabolcs, Jackson, George (2003) Study of the demixing transition in model athermal mixtures of colloids and flexible self-excluding polymers using the thermodynamic perturbation theory of Wertheim. The Journal of Chemical Physics, 118 (18). 8525-8536 doi:10.1063/1.1565104

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