Journal of Physical Chemistry B

Journal of Physical Chemistry B, Vol.112, No.2 Entire volume, number list

ISSN: 1520-6106 (Print)

In this Issue (50 articles)

189 - 190	A tribute to James T. (Casey) Hynes Burghardt I, Martinez T, Sibert E
191 - 205	Autobiography of James T. (Casey) Hynes Hynes JT
206 - 212	Transition-state theory rate calculations with a recrossing-free moving dividing surface Bartsch T, Uzer T, Moix JM, Hernandez R
213 - 218	Momentum and velocity autocorrelation functions of a diatomic molecule are not necessarily proportional to each other Moix JM, Hernandez R, Pollak E
219 - 226	Nonadiabatic proton/deuteron transfer within the benzophenone-triethylamine triplet contact radical ion pair: Exploration of the influence of structure upon reaction Heeb LR, Peters KS
227 - 231	Hydrogen-bond structure and dynamics at the interface between water and carboxylic acid-functionalized self-assembled monolayers Winter N, Vieceli J, Benjamin I
232 - 241	Vibrational relaxation of normal and deuterated liquid nitromethane Shigeto S, Pang Y, Fang Y, Dlott DD
242 - 249	Revisiting the carboxylic acid dimers in aqueous solution: Interplay of hydrogen bonding, hydrophobic interactions, and entropy Chen JH, Brooks CL, Scheraga HA
250 - 256	Ligand-to-metal charge-transfer dynamics in a blue copper protein plastocyanin: A molecular dynamics study Ando K
257 - 269	A classical point charge model study of system size dependence of oxidation and reorganization free energies in aqueous solution Ayala R, Sprik M
270 - 275	Continuum simulations of acetylcholine consumption by acetylcholinesterase: A Poisson-Nernst-Planck approach Zhou YC, Lu BZ, Huber GA, Holst MJ, McCammon JA
276 - 282	Vibrational spectroscopy of perfluorocarboxylic acids from the infrared to the visible regions Rontu N, Vaida V
283 - 293	An investigation of water dynamics in binary mixtures of water and dimethyl sulfoxide Harpham MR, Levinger NE, Ladanyi BM
294 - 300	Comparison of approximate quantum simulation methods applied to normal liquid helium at 4 K Hone TD, Poulsen JA, Rossky PJ, Manolopoulos DE
301 - 312	Intermolecular forces and the glass transition Hall RW, Wolynes PG
313 - 320	Umbrella sampling of solute vibrational line shifts in mixed quantum-classical molecular dynamics Simulations Morales CM, Thompson WH
321 - 327	An H/D isotopic substitution study of the H5O2+center dot Ar vibrational predissociation spectra: Exploring the putative role of fermi Resonances in the bridging proton fundamentals McCunn LR, Roscioli JR, Johnson MA, McCoy AB
328 - 335	Canonical variational transition-state theory study of the CF3CH2CH3+OH reaction Gonzalez-Lafont A, Lluch JM, Varela-Alvarez A, Sordo JA
336 - 343	Substituent effects on the vibronic coupling for the phenoxyl/phenol self-exchange reaction Ludlow MK, Skone JH, Hammes-Schiffer S
344 - 357	Orientational order and rotational relaxation in the plastic crystal phase of tetrahedral molecules Rey R
358 - 368	Photoinduced intramolecular charge transfer in push-pull polyenes: Effects of solvation, electron-donor group, and polyenic chain length Akemann W, Laage D, Plaza P, Martin MM, Blanchard-Desce M
369 - 377	Anomalously slow solvent structural relaxation accompanying high-energy rotational relaxation Tao GH, Stratt RM
378 - 389	Long-range proton transfer in aqueous acid-base reactions Siwick BJ, Cox MJ, Bakker HJ
390 - 398	Vibrational energy relaxation of the bend fundamental of dilute water in liquid chloroform and d-chloroform Lin YS, Ramesh SG, Shorb JM, Sibert EL, Skinner JL
399 - 404	Dielectric dispersion interpretation of single enzyme dynamic disorder, spectral diffusion, and radiative fluorescence lifetime Prakash MK, Marcus RA
405 - 413	Optimizing conical intersections without derivative coupling vectors: Application to multistate multireference second-order perturbation theory (MS-CASPT2) Levine BG, Coe JD, Martinez TJ
414 - 423	How the environment controls absorption and fluorescence spectra of PRODAN: A quantum-mechanical study in homogeneous and heterogeneous media Mennucci B, Caricato M, Ingrosso F, Cappelli C, Cammi R, Tomasi J, Scalmani G, Frisch MJ
424 - 432	Trotter-based simulation of quantum-classical dynamics Mac Kernan D, Ciccotti G, Kapral R
433 - 440	Theoretical study of temperature and solvent dependence of the free-energy surface of the intramolecular electron-transfer based on the RISM-SCF theory: Application to the 1,3-dinitrobenzene radical anion in acetonitrile and methanol Yoshida N, Ishida T, Hirata F
441 - 447	Phase diagram for assembly of biologically-active peptide amphiphiles Tsonchev S, Niece KL, Schatz GC, Ratner MA, Stupp SI
448 - 453	Single molecule spectroscopy of conjugated polymer chains in an electric field-aligned liquid crystal Chang WS, Link S, Yethiraj A, Barbara PF
454 - 466	Two-dimensional reaction free energy surfaces of catalytic reaction: Effects of protein conformational dynamics on enzyme catalysis Min W, Xie XS, Bagchi B
467 - 482	An improved multistate empirical valence bond model for aqueous proton solvation and transport Wu YJ, Chen HN, Wang F, Paesani F, Voth GA
483 - 494	The ultrafast charge-transfer-to-solvent dynamics of iodide in tetrahydrofuran. 1. Exploring the roles of solvent and solute electronic structure in condensed-phase charge-transfer reactions Bragg AE, Schwartz BJ
495 - 506	Phonon-driven exciton dissociation at donor-acceptor polymer heterojunctions: Direct versus bridge-mediated vibronic coupling pathways Tamura H, Ramon JGS, Bittner ER, Burghardt I
507 - 519	Quantum state-resolved CO2 collisions at the gas-liquid interface: Surface temperature-dependent scattering dynamics Perkins BG, Nesbitt DJ
520 - 528	Electronic structure of the acetonitrile and acetonitrile dimer anions: A topological investigation Timerghazin QK, Peslherbe GH
529 - 534	Using grote-hynes theory to quantify dynamical effects on the reaction rate of enzymatic processes. The case of methyltransferases Castillo R, Roca M, Soriano A, Moliner V, Tunon I
535 - 544	Oxidation of organic films by beams of hydroxyl radicals D'Andrea TM, Zhang X, Jochnowitz EB, Lindeman TG, Simpson CJSM, David DE, Curtiss TJ, Morris JR, Ellison GB
545 - 557	Ion chemistry of 1H-1,2,3-Triazole Ichino T, Andrews DH, Rathbone GJ, Misaizu F, Calvi RMD, Wren SW, Kato S, Bierbaum VM, Lineberger WC
558 - 567	On the theory of time-resolved X-ray diffraction Henriksen NE, Moller KB
568 - 576	Structure, energetics, and electronic coupling in the (TCNE2)(-)circle encounter complex in solution: A polarizable continuum study Wang Q, Newton MD
577 - 584	Theory of non-markovian rate processes Kim JH, Lee S
585 - 594	Electron-transfer reactions in supercritical water Shim Y, Kim HJ
595 - 603	Symmetric double proton tunneling in formic acid dimer: A diabatic basis approach Barnes GL, Squires SM, Sibert EL
604 - 611	Determining thermodynamic parameters from isothermal calorimetric isotherms of the binding of macromolecules to metal cations originally chelated by a weak ligand Hong L, Bush WD, Hatcher LQ, Simon J
612 - 620	Heterogeneous nucleation of nitric acid trihydrate on clay minerals: Relevance to Type Ia polar stratospheric clouds Hatch CD, Gough RV, Toon OB, Tolbert MA
621 - 635	Microsolvation of the sodium and iodide ions and their ion pair in acetonitrile clusters: A theoretical study Nguyen TNV, Hughes SR, Peslherbe GH
636 - 649	Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)(n) photodissociation dynamics as a case study Koch DM, Peslherbe GH
650 - 655	Characterizing nitrilimines with nuclear magnetic resonance spectroscopy. A theoretical study Mawhinney RC, Peslherbe GH, Muchall HM