Journal of Chemical Physics

Journal of Chemical Physics, Vol.114, No.2 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (45 articles)

615 - 616	Adiabatic positron affinity of LiH Strasburger K
617 - 620	The structure of the OCS-H-2 van der Waals complex embedded inside He-4/He-3 droplets Grebenev S, Sartakov BG, Toennies JP, Vilesov AF
621 - 630	A new Fourier path integral method, a more general scheme for extrapolation, and comparison of eight path integral methods for the quantum mechanical calculation of free energies Mielke SL, Truhlar DG
631 - 638	Thomas-Fermi-Dirac-von Weizsacker models in finite systems Chan GKL, Cohen AJ, Handy NC
639 - 651	Orbital energy analysis with respect to LDA and self-interaction corrected exchange-only potentials Garza J, Vargas R, Nichols JA, Dixon DA
652 - 660	Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region Gruning M, Gritsenko OV, van Gisbergen SJA, Baerends EJ
661 - 681	Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD) Schutz M, Werner HJ
682 - 691	Nuclear Fukui function from coupled perturbed Hartree-Fock equations Balawender R, Geerlings P
692 - 700	Toward the limits of predictive electronic structure theory: Connected quadruple excitations for large basis set calculations Kucharski SA, Kolaski M, Bartlett RJ
701 - 724	Investigations of amplitude and phase excitation profiles in femtosecond coherence spectroscopy Kumar ATN, Rosca F, Widom A, Champion PM
725 - 734	Orbital angular momentum (Renner-Teller) effects in the (2)Pi(i) ground state of silicon methylidyne (SiCH) Smith TC, Li HY, Hostutler DA, Clouthier DJ, Merer AJ
735 - 745	Vibrational effects on electric properties of cyclopropenone and cyclopropenethione Eckart U, Ingamells VE, Papadopoulos MG, Sadlej AJ
746 - 757	Geometry optimization of excited valence states of formaldehyde using analytical multireference configuration interaction singles and doubles and multireference averaged quadratic coupled-cluster gradients, and the conical intersection formed by the 1 B-1(1)(sigma-pi()) and 2 (1)A(1)(pi-pi()) states Dallos M, Muller T, Lischka H, Shepard R
758 - 763	The origin of the electron distribution in SnO Watson GW
764 - 779	Intermolecular potential energy surfaces and spectra of Ne-HCN complex from ab initio calculations Murdachaew G, Misquitta AJ, Bukowski R, Szalewicz K
780 - 791	Path integral Monte Carlo study on the structure and absorption spectra of alkali atoms (Li, Na, K) attached to superfluid helium clusters Nakayama A, Yamashita K
792 - 797	Detection of O(D-1) produced in the photodissociation of O-2. II. Identification of the (3)Sigma(-)(u) and (3)Pi(u) Rydberg states in 105-113 nm Lee PC, Nee JB
798 - 811	Formation, structure and bond dissociation thresholds of gas-phase vanadium oxide cluster ions Bell RC, Zemski KA, Justes DR, Castleman AW
812 - 818	Studies on carbon/sulfur cluster anions produced by laser vaporization: Experiment (collision-induced dissociation) and theory (ab initio calculation). IIC4Sm- (4 <= m <= 10) Chen H, Huang RB, Xie ZX, Chen LH, Zheng LS
819 - 825	Bonding in Nb3O, Nb3S and Nb3Se: A topological analysis of the electrostatic potential Martinez A, Calaminici P, Koster AM, Salahub DR
826 - 835	Rotational and vibrational wave packet motion during the infrared multiphoton excitation of HF Herve S, Le Quere F, Marquardt R
836 - 841	A theoretical study of HArF, a newly observed neutral argon compound Runeberg N, Pettersson M, Khriachtchev L, Lundell J, Rasanen M
842 - 850	Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method Wan J, Hada M, Ehara M, Nakatsuji H
851 - 864	Theoretical study of the He-HCN, Ne-HCN, Ar-HCN, and Kr-HCN complexes Toczylowski RR, Doloresco F, Cybulski SM
865 - 875	Spectral assignment of dual conformers of 1,2,3,6,7,8-hexahydropyrene in the supersonic jet Chakraborty A, Nath D, Halder M, Guchhait N, Chowdhury M
876 - 881	Calculation of refractive indices and third-harmonic generation susceptibilities of liquid benzene and water: Comparison of continuum and discrete local-field theories Reis H, Papadopoulos MG, Theodorou DN
882 - 888	Investigation of orbital momentum profiles of methylpropane (isobutane) by binary (e,2e) spectroscopy Deng JK, Li GQ, He Y, Huang JD, Deng H, Wang XD, Wang F, Zhang YA, Ning CG, Gao NF, Wang Y, Chen XJ, Zheng Y
889 - 898	Solvation free energies of polar molecular solutes: Application of the two-sphere Born radius in continuum models of solvation Babu CS, Lim C
899 - 906	Transport in the static diffusion cloud chamber revisited Anisimov MP, Shandakov SD, Polygalov YI, Heist RH
907 - 914	Application of a new reverse Monte Carlo algorithm to polyatomic molecular systems. I. Liquid water da Silva FLB, Olivares-Rivas W, Degreve L, Akesson T
915 - 922	Impact of short-range repulsive interactions between nuclei on the evolution of a phase transformation Tong WS, Rickman JM, Barmak K
923 - 930	Substrate and chain length dependencies of the thermal behavior of [CF3(CF2)(m)(CH2)(n)COO](2)Cd single monolayers investigated by infrared reflection absorption spectroscopy Ren YZ, Asanuma M, Iimura K, Kato T
931 - 934	Near constant loss in glassy and crystalline LiAlSi2O6 from conductivity relaxation measurements Rizos AK, Alifragis J, Ngai KL, Heitjans P
935 - 942	An experimental and theoretical investigation of the thiophene/aluminum interface Blyth RIR, Mittendorfer F, Hafner J, Sardar SA, Duschek R, Netzer FP, Ramsey MG
943 - 949	Structural and electronic properties of CdS and CdSe clusters Troparevsky MC, Chelikowsky JR
950 - 962	Melting/freezing behavior of a fluid confined in porous glasses and MCM-41: Dielectric spectroscopy and molecular simulation Sliwinska-Bartkowiak M, Dudziak G, Sikorski R, Gras R, Radhakrishnan R, Gubbins KE
963 - 974	Origin of the D line in the Raman spectrum of graphite: A study based on Raman frequencies and intensities of polycyclic aromatic hydrocarbon molecules Castiglioni C, Mapelli C, Negri F, Zerbi G
975 - 983	Long time self-diffusion in suspensions of highly charged colloids: A comparison between pulsed field gradient NMR and Brownian dynamics Wagner J, Hartl W, Walderhaug H
984 - 992	Undulation, dilation, and folding of a layered block copolymer Cohen Y, Brinkmann M, Thomas EL
993 - 1009	Energy landscapes of conformationally constrained peptides Levy Y, Becker OM
1010 - 1019	Long chain-length behaviors of optical nonlinearities of substituted polyenic chains with charged topological defects An Z, Wong KY
1020 - 1031	A structure-based coarse-grained model for polymer melts Akkermans RLC, Briels WJ
1032 - 1050	Model for the aggregation state of living anionic polymers Frischknecht AL, Milner ST
1051 - 1052	Comment on "Surface diffusion potential energy surfaces from first principles: CO chemisorbed on Pt{110}" [J. Chem. Phys. 111, 9461 (1999)] Graham AP, Toennies JP
1053 - 1054	Response to "Comment on 'Surface diffusion potential energy surfaces from first principles"' [J. Chem. Phys. 114, 1051 (2001)] Ge Q, King DA