TE Field-dependent chemisorption of carbon monoxide and nitric oxide on platinum-group (111) surfaces: Quantum chemical calculations compared with infrared spectroscopy at electrochemical and vacuum-based interfaces AU Marc T.M.Koper, Rutger A.van Santen, Sally A.Wasileski, and Michael J.Weaver TE Kinetics of hard sphere and chain adsorption into circular and elliptical pores AU Anastasios I.Skoulidas and David S.Sholl TE M-body density functional theory and the generalized hypernetted-chain equation AU Toyonori Munakata and Kang Kim TE Identifying the adaptive mechanism in globular proteins: Fluctuations in densely packed regions manipulate flexible parts AU Lutfu Safak Yilmaz and Ali Rana Atilgan TE Theory of coupled phase transitions: Phase separation and abnormal variation of order parameter AU Fan Zhong, M.Jiang, D.Y.Xing, and Jinming Dong TE The meaning of the irreducible memory function in stochastic theories of dynamics with detailed balance AU Steven J.Pitts and Hans C.Andersen TE Vibrational energy relaxation of azulene in the S{_2} state. II: Solvent density dependence AU T.Yamaguchi, Y.Kimura, and N.Hirota TE Can the visual molecular configuration in computer simulations locate solid-fluid phase boundaries? The case of C{_60} AU M Hasegawa and K.Ohno TE Molecular dynamics results on the pressure tensor of polymer films AU F.Varnik, J.Baschnagel, and K.Binder TE A density functional approach to nucleation in micellar solutions AU V.Talanquer and D.W.Oxtoby TE Density functional studies of amphiphilic binary mixtures. II. Gas-liquid nucleation AU Ismo Napari, Ari Laaksonen, and Reinhard Strey TE Density functional studies of amphiphilic binary mixtures. I. Phase behavior AU Ismo Napari, Ari Laaksonen, and Reinhard Strey TE The melting of Ar{_54}-HF: A canonical parallel tempering simulation AU Madhavi Rajan Ghayal and E.Curotto TE Vibrorotational Raman and infrared spectra of polar diatomic molecules in inert solutions. III. Isotropic and anisotropic Raman spectra of HCl in liquid SF{_6} AU A.Padilla, J.Perez, and A.Calvo Hernandez TE Inelastic light scattering in B{_2}O{_3} glasses with different thermal histories AU N.V.Surovtsev, J.Wiedersich, A.E.Batalov, V.N.Novikov, M.A.Ramos, and E.Roessler TE The effect of anisotropic reactivity and interaction potential on the kinetics of diffusion controlled reactions AU A.I.Shushin TE First-order transition of a homopolymer chain with Lennard-Jones potential AU Haojun Liang and Hanning Chen TE Simulation of the third law free energies of FCC and HCP Lennard-Jones solids AU Sweta Somasi, Bamin Khomami, and Ronald Lovett TE Structure, phase stability, and thermodynamics in charged colloidal solutions AU Per Linse TE Chain dynamics and conformational transition in cis-polyisoprene: Comparison between melt and subglass state by molecular dynamics simulations AU Mitsuhiro Fukuda and Hiroaki Kikuchi TE Cavity formation energies for diatomic and spherical solutes in a diatomic hard body fluid AU Dor Ben-Amotz and Igor P.Omelyan TE Electronic properties of small neutral and charged beryllium clusters AU Andrew M.Kolchin and Randall W.Hall TE An ab initio two component relativistic method including spin orbit coupling using the regular approximation AU S.Faas, J.H.van Lenthe, A.C.Hennum, and J.G.Snijders TE The structural analysis of the cyclic Al0{_2} and AlS{_2} systems in doublet and quartet states at density funtional theory and the electron correlation levels AU Yuxiang Bu and Xinyu Song TE Vibrationally excited states and fragmentation geometries of Ne{_N}, and Ar{_N} clusters, N = 3-6, using hyperspherical coordinates AU D.Blume and Chris H.Greene TE Convergence of the multipole expansion for electrostatic potentials of finite topological atoms AU D.S.Kosov and P.L.A.Popelier TE An improved quantum mechanical study of the potential energy surface for the bithiophene molecule AU Helio A.Duarte, Helio F.Dos Santos, William R.Rocha, and Wagner B.De Almeida TE Simultaneous optimization of GTF exponents, centers, and geometry with full-CI wave function: Application to ground and excited states of hydrogen molecule AU Masanori Tachikawa and Yoshihiro Osamura TE Isomeric structures and energies of H{^+}{_n} clusters (n=13, 15 and 17) AU M.Barbatti, Ginette Jalbert, and M.A.C.Nascimento TE Fragmentation of small sodium clusters AU A.Rytkonen and M.Manninen TE Structure, properties and photodissociation of O{_4}{^-} AU Adelia J.A.Aquino, Peter R.Taylor, and Stephen P.Walch TE Thermochemistry of gas phase CF{_2} reactions: A density functional theory study AU Kenneth K.S.Lau, Karen K.Gleason, and Bernhardt L.Trout TE Full configuration interaction and multiconfigurational spin density in boron and carbon atoms AU Michael V.Pak and Mark S.Gordon TE High accuracy non-Born-Oppenheimer calculations for the isotopomers of the hydrogen molecule with explicity correlated gaussian functions AU Donald B.Kinghorn and Ludwik Adamowicz TE Evaluation of two-electron integrals for explicit r{_12} theories AU Edward F.Valeev and Henry F.Schaefer III TE Reduced density matrix and combined dynamics of electrons and nuclei AU Yang Zhao, Satoshi Yokojima, and GuanHua Chen TE Three particle description of H-inert gas interaction AU S.H.Patil TE Can a local mode picture account for vibrationtorsion coupling? Ab initio test based on torsional variation of methyl stretching and bending frequencies in methanol AU Li-Hong Xu TE Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation AU Lucas Visscher and Trond Saue TE Reactivity and electronic states of O{_4} along minimum energy paths AU R.Hernandez-Lamoneda and A.Ramirez-Solis TE Enthalpy-entropy interplay for C{_36} cages: B3LYP/6-1G{^*} calculations AU Zdenek Slanina, Filip Uhlik, Xiang Zhao, and Eiji Osawa TE Molecular engineering of push-pull dipolar and quadrupolar molecules for two-photon absorption: A multi valence-bond states approach AU M.Barzoukas and M.Blanchard-Desce TE Complex formation, rearrangement, and reaction in PhOH{^+} + ND{_3}: Vibrational mode effects, recoil, velocities, and ab initio studies AU Richard J.Green, Ho-Tae Kim, Jun Qian, and Scott L.Anderson TE 9,9'-Bianthryl and its van der Waals complexes studied by rotational coherence spectroscopy: Structure and excited state dynamics AU Takashige Fujiwara, Yo Fujimura, and Okitsugu Kajimoto TE Proper construction of ab initio global potential surfaces with accurate long range interactions AU Tak-San Ho and Herschel Rabitz TE Photodissociation dynamics of the CNN free radical AU Ryan T.Bise, Alexandra A.Hoops, Hyeon Choi, and Daniel M.Neumark TE Experimental studies of the vapor phase nucleation of refractory compounds. V. The condensation of lithium AU Frank T.Ferguson and Joseph A.Nuth, III TE Mass analyzed threshold ionization of the {^35}Cl and {^37}Cl isotopomers of p-chloroaniline AU J.L.Lin and W.B.Tzeng TE Time- and frequency-resolved spontaneous emission: Theory and application to the NO{_2} X{^~2}A'/A{^~2}A' conical intersection AU Fabrizio Santoro, Carlo Petrongolo, and Alessandro Lami TE VUV photochemistry of CH{_4} and isotopomers. II. Product channel yields and absorption spectra AU Jen-Han Wang, Kopin Liu, Zhiyuan Min, Hongmei Su, Richard Bersohn, Jack Preses, and John Z.Larese TE Mode-dependent vibrational autoionization in aniline AU C.A.Raptis and S.T.Pratt TE State-selected photodissociation dynamics of CS{^+}{_2} in the C{^~ 2}{SIGMA}{^+}{_g} state AU Wan Goo Hwang, Hong Lae Kim, and Myung Soo Kim TE Magnetic circular dichroism anisotropy from coherent Raman detected electron paramagnetic resonance spectroscopy: Application to spin 1/2 transition metal ion centres in proteins AU Stephen J.Bingham, Birgit Borger, Jorg Gutschank, Dieter Suter, and Andrew J.Thomson TE Guided-ion beam investigations of the reactions CO{^+} + N{_2} and N{_2}{^+} + CO AU Wenyun Lu, Paolo Tosi, and Davide Bassi TE Light-induced nucleation and optical absorption in cesium vapor AU H.Uchtmann, S.Yu.Kazitsyna, S.D.Baranovskii, F.Hensel, and M.M.Rudek TE Experimental study of rotationally inelastic collisions of AlH (A{^1}{PI}) with Ar: State-to-state rate constants and {LAMBDA}-doublet propensities AU Boris Nizamov and Paul J.Dagdigian TE Theoretical study of kinetic isotope effects on rate constants for the H{_2} + C{_2}H --> H + C{_2}H{_2} reaction and its isotopic variants AU Yuzuru Kurosaki and Toshiyuki Takayanagi TE The dependence of intermolecular interactions upon valence coordinate excitation: The {nu}{_HF} = 4 levels of ArHF AU Cheng-Chi Chuang and William Klemperer