TE Vibronic interpretation of the low-energy absorption spectrum of the sexithiophene single crystal AU Piotr Petelenz and Marcin Andrzejak TE Friction dynamics for curved solid surfaces with long-range elasticity AU B.N.J.Persson TE Surface enhanced sum frequency generation of carbon monoxide adsorbed on platinum nanoparticle arrays AU Steve Baldelli, Aaron S.Eppler, Erik Anderson, Yuen-Ron Shen, and Gabor A.Somorjai TE Relaxation and electron transfer dynamics in bare and DTDCI sensitized MoS{_2} nanoclusters AU V.Chikan, M.R.Waterland, J.M.Huang, and D.F.Kelley TE Structure sensitivity in the CO oxidation on rhodium: Effect of adsorbate coverages on oxidation kinetics on Rh(100) and Rh(111) AU M.J.P.Hopstaken and J.W.Niemantsverdriet TE Effect of the chromophore donor group and ferrocene doping on the dynamic range, gain, and phase shift in photorefractive polymers AU Eric Hendrickx, David Van Steenwinckel, Celest Samyn, David Beljonne, Jean-Luc Bredas, and Andre Persoons TE Importance sampling and theory of nonequilibrium solvation dynamics in water AU Phillip L.Geissler and David Chandler TE Salt-induced volume phase transition of poly (N-isopropylacrylamide) gel AU M.Annaka, K.Motokawa, S.Sasaki, T.Nakahira, H.Kawasaki, H.Maeda, Y.Amo, and Y.Tominaga TE Dynamic mechanical response of polymer networks AU S.F.Edwards, H.Takano, and E.M.Terentjev TE Infrared spectra of cesium chloride aqueous solutions AU Jean-Joseph Max and Camille Chapados TE The quantum vibrational dynamics of Cl{^-}(H{_2}O){_n} clusters AU Gregory K.Schenter, Bruce C.Garrett, and Gregory A.Voth TE Structural and thermodynamic description of supercritical argon with ab initio potentials AU Jean-Marc Bomont, Jean-Louis Bretonnet, Till Pfleiderer, and Helmut Bertagnolli TE Self-consistent integral equation theory for semiflexible chain polyelectrolyte solutions AU Chwen-Yang Shew and Arun Yethiraj TE The theory of chemically induced dynamic electron polarization for radical pair recombination in low dimensional space AU A.I.Shushin and S.N.Batchelor TE The metastable phase diagram of the Blume-EmeryGriffiths model in addition to the equilibrium phase diagram AU Mustafa Keskin and Cesur Ekiz TE Equilibrium behavior of asymmetric ABA triblock copolymer melts AU M.W.Matsen TE Computer simulation of acetonitrile and methanol with ab initio-based pair potentials AU M.Hloucha, A.K.Sum, and S.I.Sandler TE Self consistent field theory of twist grain boundaries in block copolymers AU Daniel Duque and M.Schick TE Modeling the free energy surfaces of electron transfer in condensed phases AU Dmitry V.Matyushov and Gregory A.Voth TE Thermodynamics of anisotropic surfactant micelles II. A molecular interpretation of the micellar curvature free energy AU Magnus Bergstroem TE Thermodynamics of anisotropic surfactant micelles I. The influence of curvature free energy on the micellar size and shape AU Magnus Bergstroem TE Equation of state for star polymers in good solvents AU C.S.Patrickios and L.Lue TE Static zero field splitting effects on the electronic relaxation of paramagnetic metal ion complexes in solution AU S.Rast, P.H.Fries, and E.Belorizky TE Structure of liquid GeSe: A first principle study AU F.H.M.van Roon, C.Massobrio, E.de Wolff, and S.W.De Leeuw TE Generating folded protein structures with a lattice chain growth algorithm AU Hin Hark Gan, Alexander Tropsha, and Tamar Schlick TE Depletion and bridging forces in polymer systems: Monte Carlo simulations at constant chemical potential AU Andrei Broukhno, Bo Joensson, Torbjoern Akesson, and Pavel N.Vorontsov-Velyamiov TE Diffusion of small probe molecule in oligomers AU Ha Seon Park, Taihyun Chang, and Song Hi Lee TE DFT analysis of the local chemical bonds in the periodic tantalum dichalcogenides TaX{_2} (X=S,Se,Te) AU M.-L.Doublet, S.Remy, and F.Lemoigno TE Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates AU Josep M.Luis, Miquel Duran, Benoit Champagne, and Bernard Kirtman TE A density functional theory study of vibrational coupling between ribose and base rings of nucleic acids with ribosyl guanosine as a model system AU Alexander Pelmenschikov, Dmytro M.Hovorun, Oleg V.Shishkin, and Jerzy Leszcyznski TE Ab inito study of OH additon reaction to isoprene AU Wenfang Lei, Agnes Derecskei-Kovacs, and Renyi Zhang TE Structural decomposition of the chemical shielding tensor: Contributions to the asymmetry, anisotropy and orientation AU Judith Herzfeld, Donald J.Olbris, Efim Furman, and Vadim Benderskiy TE Vibrational spectra and electron detachment energy of the anionic water hexamer AU Seung Bum Suh, Han Myung Lee, Jongseob Kim Jin Yong Lee, and Kwang S.Kim TE Theoretical characterization of the structures and properties of phenol-(H{_2}O){_2} complexes AU Wei-Hai Fang and Ruo-Zhuang Liu TE Comparative ab initio study of the structures, energetics and spectra of X{^-}.}(H{_2}O){_n=1-4} [X=F, Cl, Br, I] clusters AU Jongseob Kim, Han Myoung Lee, Seung Bum Suh, D.Majumdar, and Kwang S.Kim TE Direct calculation of the one-electron density matrix for closed-shell systems AU Osamu Matsuoka, Takaharu Matsufuji, and Tatsuji Sano TE Parallel implementation of the CI-vector evaluation in full CI / CAS-SCF AU Michael Klene, Michael A.Robb, Michael J.Frisch, and Paolo Celani TE CC2 excitation energy calculations on large molecules using the resolution of the identity approximation AU Christof Hattig and Florian Weigend TE Static electric properties of conjugated cyclic ketones and thioketones AU Udo Eckart, Markus P.Fulscher, Luis Serrano-Andres, and Andrzej J.Sadlej TE Large amplitude vibrations in the X{^2}A{_1} state of C{_2}B AU C.Leonard, G.Chambaud, P.Rosmus, S.Carter, N.C.Handy, M.Wyss, and J.P.Maier TE C-H{^...}O H-bonded complexes. How does basis set superposition error change their potential energy surfaces? AU P.Salvador, S.Simon, M.Duran, and J.J.Dannenberg TE Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (II): Examination of functional dependency AU Masaki Mitani, Daisuke Yamaki, Yu Takano, Yasutaka Kitagawa, Yasunori Yoshioka, and Kizashi Yamaguchi TE Potential energy curves and dipole transition moments to the ground state of the system Ar* (3p{^5}4s, {^3}P,{^1}P) + Ne AU Ioannis D.Petsalakis, Robert J.Buenker, Hans-Peter Lieberman, Aleksey B., Aleksey Z.Devdariani, and Giannoula Theodorakopoulos TE Electronic structure and magnetic coupling in sodium electro sodalite. All-electron density functional calculations AU Rene Windiks and Joachim Sauer TE The initial implementation and applications of a general active space coupled cluster method AU Jeppe Olsen TE Electronic excitation and ionization spectra of cyclopentadiene: Revisit by SAC-CI method AU Jian Wan, Masahiro Ehara, Masahiko Hada, and Hiroshi Nakatsuji TE Ab initio group model potentials including electron correlation effects AU Norge Cruz Hernandez and Javier Fdez.Sanz TE Kohn-Sham calculations using hybrid exchangecorrelation functionals with asymptotically corrected potentials AU Mark J.Allen and David J.Tozer TE Accurately solving the electronic Schrodinger equation of atoms and molecules by extrapolating to the basis set limit. I. The helium dimer (He{_2}) AU Robert J.Gdanitz TE The dynamics of the O({^1}D) + HD reaction. A quadiclassical trajectory multisurface study AU F.J.Aoiz, L.Banares, M.Brouard, J.F.Castillo, and V.J.Herrero TE Structures of the linear silicon carbides SiC{_4} and SiC{_6}: Isotopic substitution and ab initio theory AU V.D.Gordon, E.S.Nathan, A.J.Apponi, M.C.McCarthy, P.Thaddeus and P.Botschwina TE Reaction dynamics of Mg(3s4s{^1}S{_0},3s3d{^1}D{_2}) with H{_2}: Harpoon-type mechanism for highly excited states AU Dean-Kuo Liu, King-Chuen Lin, and Jye-Jong Chen TE A new method of calculation of Franck-Condon factors which includes allowance for anharmonicity and the Duschinsky effect: Simulation of the He I photoelectron spectrum of Cl0{_2} AU Daniel K.W.Mok, Edmond P.F.Lee, DeChao Wang, Foo-Tim Chau, and John M.Dyke TE A nine-dimensional high order perturbative study of the vibration of silane and its isotopomers AU Xiao-Gang Wang and Edwin L.Sibert III TE Photodissociation spectroscopy of Ag{_4}{^+}(N{_2}){_m}, m=0-4 AU Detlef Schooss, Stefan Gilb, Julian Kaller, Manfred M.Kappes, Filipp Furche, Andreas Kohn, Klaus May, and Reinhart Ahlrichs TE Rotational spectroscopy of H{_3}P{^...}BrCl and the systematics of intermolecular electron transfer in the series B{^...}BrCl, where B=CO, HCN, H{_2}O, C{_2}H{_2}, C{_2}H{_4}, H{_2}S, NH{_3} and PH{_3} AU A.C.Legon, J.M.A.Thumwood, and E.R.Waclawik TE A comprehensive photoabsorption, photoionisation, and shake-up excitation study of the C 1s cross section of benzene E.E. Rennie, B. Kempgens, H.M. Kopper, U. Hergenhahn, AU J.Feldhaus, B.S.Itchkawitz, A.L.D.Kilcoyne, A.Kivimaki, K.Maier, M.N.Piancastelli, M.Polcik, A.Rudel, and A.M.Bradshaw TE Evidence for {^1}L{_a} fluorescence from jet-cooled 3-methylinodole-polar solvent complexes AU Kurt W.Short and Patrik R.Callis TE On the contrast between the Lee-Low-Pines and generalized-Fulton-Gouterman transformation AU Matthias Rapp and Max Wagner TE Double-resonance spectroscopy of the high Rydberg states of HCO. V. Rovibronic interactions and l-uncoupling in the (010) manifold AU E.J.Zuckerman, E.E.Mayer, Robert J.Foltynowicz, J.D.Robinson, Shi Hui Jen, M.C.Konopka, T.Sanford, Hartmut G.Hedderich, I-Chia Chen, and E.R.Grant TE The hydrogen fluoride dimer in liquid helium: A prototype system for studying solvent effects on hydrogen bonding AU K.Nauta and R.E.Miller TE Theoretical study of the dynamics, stereodynamics and microscopic mechanism of the O({^1}D) + CH{_4}(X{^1}A{_1}) ---> OH(X{^2}{PI}) + CH{_3}(X{^2}A{_2}") reaction AU Miguel Gonzalez, Jordi Hernando, Maria P.Puyuelo, and R.Sayos TE Understanding the system-bath correlation function: Insight from frequency resolved stimulated photon echo studies AU Lewis D.Book, David C.Arnett, and Norbert F.Scherer TE Photofragmentation dynamics of the thiomethoxy radical AU Michael B.Pushkarsky, Brian E.Applegate, and Terry A.Miller TE Multiple dynamical pathways in the O({^1}D) + CH{_4} reaction: A comprehensive crossed beam study AU J.J.Lin, J.Shu, Y.T.Lee, and X.Yang