Table of Contents

January 19, 2006
Volume 110, Issue 2
Pages 327-829

About the Cover: Potential Energy Surfaces for Photodissociation of Ammonia through a Conical Intersection Special Issue honoring Donald G. Truhlar

For Selected Content:

Donald G. Truhlar Festschrift
Guest Editors: Bruce Garrett and D. (Dave) Thirumalai

Autobiographical Notes by Donald G. Truhlar

Donald G. Truhlar
pp 327–329
Publication Date (Web): January 12, 2006 (Editorial)
DOI: 10.1021/jp058265t
Sponsored Access Sponsored Access

Publications of Donald G. Truhlar

pp 330–357
Publication Date (Web): January 12, 2006 (Article)
DOI: 10.1021/jp058267d

Students, Associates, and Visiting Collaborators of Donald G. Truhlar

p 358
Publication Date (Web): January 12, 2006 (Article)
DOI: 10.1021/jp058266l

Curriculum Vitae of Donald G. Truhlar

pp 359–360
Publication Date (Web): January 12, 2006 (Article)
DOI: 10.1021/jp055732y

ARTICLES

Quantum Dynamics Study on the Product Branching for the C(3P) + C2H2 Reaction: cyclic-C3H versus linear-C3H

Toshiyuki Takayanagi
pp 361–366
Publication Date (Web): May 14, 2005 (Article)
DOI: 10.1021/jp0510037

Is the Mechanism of the [2+2] Cycloaddition of Cyclopentyne to Ethylene Concerted or Biradical? A Completely Renormalized Coupled Cluster Study

Armaan Kınal and Piotr Piecuch
pp 367–378
Publication Date (Web): June 22, 2005 (Article)
DOI: 10.1021/jp0513216

Including Anharmonicity in the Calculation of Rate Constants. 1. The HCN/HNC Isomerization Reaction

Alan D. Isaacson
pp 379–388
Publication Date (Web): August 06, 2005 (Article)
DOI: 10.1021/jp058113y

Isotopic Branching in (He, HD+) Collisions

Ashwani Kumar Tiwari, Aditya Narayan Panda, and N. Sathyamurthy
pp 389–395
Publication Date (Web): June 30, 2005 (Article)
DOI: 10.1021/jp051796x

Scaling Dynamical Correlation Energy from Density Functional Theory Correlation Functionals

B. Ramachandran
pp 396–403
Publication Date (Web): May 13, 2005 (Article)
DOI: 10.1021/jp050584x

Ab Initio MRD-CI Study of the Spectrum of the TeO Molecule Employing Relativistic Effective Core Potentials

Vidisha Rai-Constapel, Heinz-Peter Liebermann, and Robert J. Buenker, Sachchida N. Rai
pp 404–411
Publication Date (Web): July 27, 2005 (Article)
DOI: 10.1021/jp052400k

Modulation of Fragmental Charge Transfer via Hydrogen Bonds. Direct Measurement of Electronic Contributions

Roie Yerushalmi, Alexander Brandis, Varda Rosenbach-Belkin, Kim K. Baldridge, and Avigdor Scherz
pp 412–421
Publication Date (Web): September 01, 2005 (Article)
DOI: 10.1021/jp052809+

A Quasiclassical Trajectory Study of Collisional Energy Transfer and Dissociation in He + H2(v,j) Using a New Potential Energy Surface

M. E. Mandy and G. J. McNamara
pp 422–428
Publication Date (Web): September 30, 2005 (Article)
DOI: 10.1021/jp0529319

Solubility of Water in a Benzene−Cyclohexane Mixture

Sudha Dorairaj, Jonggu Jeon, and Hyung J. Kim
pp 429–435
Publication Date (Web): December 17, 2005 (Article)
DOI: 10.1021/jp053578+

A Simple Picture for the Rotational Enhancement of the Rate for the F + HCl → HF + Cl Reaction: A Dynamical Study Using a New ab initio Potential Energy Surface

Michael Y. Hayes, Michael P. Deskevich, David J. Nesbitt, Kaito Takahashi, and Rex T. Skodje
pp 436–444
Publication Date (Web): October 18, 2005 (Article)
DOI: 10.1021/jp0535745

Ab Initio Potential Energy and Dipole Moment Surfaces of (H2O)2

Xinchuan Huang, Bastiaan J. Braams, and Joel M. Bowman
pp 445–451
Publication Date (Web): September 17, 2005 (Article)
DOI: 10.1021/jp053583d

Computational Studies of the Coordination Stereochemistry, Bonding, and Metal Selectivity of Mercury

Hui-Chung Tai and Carmay Lim
pp 452–462
Publication Date (Web): October 28, 2005 (Article)
DOI: 10.1021/jp0529826

Insight into Catalytically Relevant Correlated Motions in Human Purine Nucleoside Phosphorylase

Sara Núñez, Corin Wing, Dimitri Antoniou, Vern L. Schramm, and Steven D. Schwartz
pp 463–472
Publication Date (Web): June 29, 2005 (Article)
DOI: 10.1021/jp051277u

Kinetics of the Hydrogen Abstraction OH + Alkane → H2O + Alkyl Reaction Class: An Application of the Reaction Class Transition State Theory

Lam K. Huynh, Artur Ratkiewicz, and Thanh N. Truong
pp 473–484
Publication Date (Web): November 18, 2005 (Article)
DOI: 10.1021/jp051280d

New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational Calculations

A. J. C. Varandas and S. P. J. Rodrigues
pp 485–493
Publication Date (Web): June 25, 2005 (Article)
DOI: 10.1021/jp051434p

Pseudo-Two-Dimensional Structures (HXYH)3n2H6n (XY = GaN, SiC, GeC, SiSi, or GeGe; n = 1−3): Density Functional Characterization of Structures and Energetics

Bethany L. Kormos, Christopher J. Cramer, and Wayne L. Gladfelter
pp 494–502
Publication Date (Web): July 28, 2005 (Article)
DOI: 10.1021/jp051885+

Activation Free Energy of Catechol O-Methyltransferase. Corrections to the Potential of Mean Force

Maite Roca and Vicente Moliner, J. Javier Ruiz-Pernía, Estanislao Silla, and Iñaki Tuñón
pp 503–509
Publication Date (Web): September 07, 2005 (Article)
DOI: 10.1021/jp0520953

Benzoderivatives of Nucleic Acid Bases as Modified DNA Building Blocks

Oscar Huertas, José Ramón Blas, Ignacio Soteras, Modesto Orozco, and F. Javier Luque
pp 510–518
Publication Date (Web): July 22, 2005 (Article)
DOI: 10.1021/jp052126u

Modeling Styrene−Styrene Interactions

Ivana Adamovic, Hui Li, Monica H. Lamm, and Mark S. Gordon
pp 519–525
Publication Date (Web): October 07, 2005 (Article)
DOI: 10.1021/jp058140o

Dynamics and Kinetics of Heat Transfer at the Interface of Model Diamond {111} Nanosurfaces

Oleg A. Mazyar and William L. Hase
pp 526–536
Publication Date (Web): November 02, 2005 (Article)
DOI: 10.1021/jp0521961

Analytical Potential Energy Surface Describing Abstraction Reactions in Asymmetrically substituted Polyatomic Systems of Type CX3Y + A→ Products

Cipriano Rangel and Joaquín Espinosa-García
pp 537–547
Publication Date (Web): August 09, 2005 (Article)
DOI: 10.1021/jp052297z

Toward Theoretical Analyis of Long-Range Proton Transfer Kinetics in Biomolecular Pumps

P. H. König, N. Ghosh, M. Hoffmann, M. Elstner, E. Tajkhorshid, Th. Frauenheim, and Q. Cui
pp 548–563
Publication Date (Web): July 23, 2005 (Article)
DOI: 10.1021/jp052328q

Transition-State Energy and Geometry, Exothermicity, and van der Waals Wells on the F + H2 → FH + H Ground-State Surface Calculated at the r12-ACPF-2 Level

Wim Cardoen, Robert Gdanitz, and Jack Simons
pp 564–571
Publication Date (Web): November 01, 2005 (Article)
DOI: 10.1021/jp052318p

Systematic Approach to Understanding Macrolide−Ribosome Interactions: NMR and Modeling Studies of Oleandomycin and Its Derivatives

Predrag Novak, Iva Tatić, Predrag Tepeš, Sanja Koštrun, and Jill Barber
pp 572–579
Publication Date (Web): August 06, 2005 (Article)
DOI: 10.1021/jp0526243

Oxygen Accessibility to Ribonuclease A: Quantitative Interpretation of Nuclear Spin Relaxation Induced by a Freely Diffusing Paramagnet

Ching-Ling Teng, Brian Hinderliter, and Robert G. Bryant
pp 580–588
Publication Date (Web): September 10, 2005 (Article)
DOI: 10.1021/jp0526593

Importance of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling in Transition State Theory with Semiclassical Tunneling. A Test Case: The H2 + Cl Hydrogen Abstraction Reaction

Jorge A. Sansón, María-Luz Sánchez, and José C. Corchado
pp 589–599
Publication Date (Web): August 23, 2005 (Article)
DOI: 10.1021/jp052849d

Dynamics of the Concerted Triple Proton Transfer in Cyclic Water Trimer Using the Multiconfiguration Molecular Mechanics Algorithm

Yangsoo Kim and Yongho Kim
pp 600–608
Publication Date (Web): October 08, 2005 (Article)
DOI: 10.1021/jp0530193

Oxygen Interstitials in Superconducting La2CuO4: Their Valence State and Role

Kee Hag Lee and Roald Hoffmann
pp 609–617
Publication Date (Web): September 21, 2005 (Article)
DOI: 10.1021/jp053154f

Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer around a Three-State Conical Intersection in Malonaldehyde

Joshua D. Coe and Todd J. Martínez
pp 618–630
Publication Date (Web): November 23, 2005 (Article)
DOI: 10.1021/jp0535339

A Multistate Empirical Valence Bond Description of Protonatable Amino Acids

C. Mark Maupin, Kim F. Wong, Alexander V. Soudackov, Sun Kim, and Gregory A. Voth
pp 631–639
Publication Date (Web): October 04, 2005 (Article)
DOI: 10.1021/jp053596r

Simulating Fluid-Phase Equilibria of Water from First Principles

Matthew J. McGrath, J. Ilja Siepmann, I-Feng W. Kuo, Christopher J. Mundy, Joost VandeVondele, Jürg Hutter, Fawzi Mohamed, and Matthias Krack
pp 640–646
Publication Date (Web): September 21, 2005 (Article)
DOI: 10.1021/jp0535947

Conformational Landscape of (R,R)-Pterocarpans with Biological Activity in Vacuo and in Aqueous Solution (PCM and/or Water Clusters)

Giuliano Alagona and Caterina Ghio
pp 647–659
Publication Date (Web): October 15, 2005 (Article)
DOI: 10.1021/jp053612k

Uptake of Phenol on Aerosol Particles

Hanne Falsig, Allan Gross, Jacob Kongsted, Anders Osted, Marianne Sloth, and Kurt V. Mikkelsen, Ove Christiansen
pp 660–670
Publication Date (Web): December 03, 2005 (Article)
DOI: 10.1021/jp0536201

Effect of Finite Size on Cooperativity and Rates of Protein Folding

Maksim Kouza, Mai Suan Li, Edward P. O'Brien, Jr., Chin-Kun Hu, and D. Thirumalai
pp 671–676
Publication Date (Web): December 09, 2005 (Article)
DOI: 10.1021/jp053770b

H + CD4 Abstraction Reaction Dynamics: Excitation Function and Angular Distributions

Jon P. Camden, Wenfang Hu, Hans A. Bechtel, Davida J. Ankeny Brown, Marion R. Martin, Richard N. Zare, György Lendvay, Diego Troya, and George C. Schatz
pp 677–686
Publication Date (Web): November 16, 2005 (Article)
DOI: 10.1021/jp053827u

Novel Diborane-Analogue Transition Structures for Borane Reactions with Alkyl Halides

Lawrence M. Pratt, Ngân Vn Nguên
pp 687–690
Publication Date (Web): October 20, 2005 (Article)
DOI: 10.1021/jp054057p

Empirical Force Fields for Biologically Active Divalent Metal Cations in Water

C. Satheesan Babu and Carmay Lim
pp 691–699
Publication Date (Web): November 16, 2005 (Article)
DOI: 10.1021/jp054177x

Theoretical and Experimental Determination on Two Substrates Turned over by 4-Oxalocrotonate Tautomerase

G. Andrés Cisneros, Min Wang, Peter Silinski, Michael C. Fitzgerald, and Weitao Yang
pp 700–708
Publication Date (Web): October 14, 2005 (Article)
DOI: 10.1021/jp0543328

Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions

Miriam M. Quintal, Amir Karton, Mark A. Iron, A. Daniel Boese, and Jan M. L. Martin
pp 709–716
Publication Date (Web): October 29, 2005 (Article)
DOI: 10.1021/jp054449w

On the Ionization State of the Substrate in the Active Site of Glutamate Racemase. A QM/MM Study about the Importance of Being Zwitterionic

Eduard Puig, Mireia Garcia-Viloca, Àngels González-Lafont, and José M. Lluch
pp 717–725
Publication Date (Web): November 25, 2005 (Article)
DOI: 10.1021/jp054555y

Stereoselectivity Behavior of the AZ28 Antibody Catalyzed Oxy-Cope Rearrangement

Sergio Martí, Juan Andrés, Vicent Moliner, Estanislao Silla, Iñaki Tuñón, and Juan Bertrán
pp 726–730
Publication Date (Web): December 22, 2005 (Article)
DOI: 10.1021/jp054679a

Quantum Simulation of a Hydrated Noradrenaline Analog with the Torsional Path Integral Method

Thomas F. Miller III and David C. Clary
pp 731–740
Publication Date (Web): December 14, 2005 (Article)
DOI: 10.1021/jp055108l

Theory of Time-Dependent Reactive Scattering: Cumulative Time-Evolving Differential Cross Sections and Nearside−Farside Analyses of Time-Dependent Scattering Amplitudes for the H + D2 → HD + D Reaction

P. D. D. Monks and J. N. L. Connor, S. C. Althorpe
pp 741–748
Publication Date (Web): December 22, 2005 (Article)
DOI: 10.1021/jp0556254

Density Matrix Treatment of the Nonmarkovian Dissipative Dynamics of Adsorbates on Metal Surfaces

Andrew S. Leathers and David A. Micha
pp 749–755
Publication Date (Web): December 01, 2005 (Article)
DOI: 10.1021/jp053726w

Analysis of the Reaction Force for a Gas Phase SN2 Process: CH3Cl + H2O → CH3OH + HCl

Peter Politzer, Jaroslav V. Burda, Monica C. Concha, Pat Lane, and Jane S. Murray
pp 756–761
Publication Date (Web): October 13, 2005 (Article)
DOI: 10.1021/jp0582080

Sensitivity Analysis of Thermodynamic Properties of Liquid Water: A General Approach to Improve Empirical Potentials

Tzvetelin D. Iordanov, Gregory K. Schenter, and Bruce C. Garrett
pp 762–771
Publication Date (Web): October 18, 2005 (Article)
DOI: 10.1021/jp0538868

Multicoordinate Driven Method for Approximating Enzymatic Reaction Paths: Automatic Definition of the Reaction Coordinate Using a Subset of Chemical Coordinates

Imre Berente and Gábor Náray-Szabó
pp 772–778
Publication Date (Web): November 23, 2005 (Article)
DOI: 10.1021/jp054116z

Behavior of Density Functionals with Respect to Basis Set. 3. Basis Set Superposition Error

Nick X. Wang, Krishna Venkatesh, and Angela K. Wilson
pp 779–784
Publication Date (Web): November 05, 2005 (Article)
DOI: 10.1021/jp0541664

Structure and Redox Properties of the Protein, Rubredoxin, and Its Ligand and Metal Mutants Studied by Electronic Structure Calculation

Mahesh Sundararajan, Ian H. Hillier, and Neil A. Burton
pp 785–790
Publication Date (Web): October 22, 2005 (Article)
DOI: 10.1021/jp054276a

Multilevel and Density Functional Electronic Structure Calculations of Proton Affinities and Gas-Phase Basicities Involved in Biological Phosphoryl Transfer

Kevin Range, Carlos Silva López, Adam Moser, and Darrin M. York
pp 791–797
Publication Date (Web): December 02, 2005 (Article)
DOI: 10.1021/jp054360q

Variational Transition-State Theory Study of the Dimethyl Sulfoxide (DMSO) and OH Reaction

Núria González-García, Àngels González-Lafont, and José M. Lluch
pp 798–808
Publication Date (Web): December 03, 2005 (Article)
DOI: 10.1021/jp054424x

Incorporating the Geometric Phase Effect in Triatomic and Tetraatomic Hyperspherical Harmonics

Aron Kuppermann
pp 809–816
Publication Date (Web): January 12, 2006 (Article)
DOI: 10.1021/jp054597m

Experimental and Theoretical Differential Cross Sections for the N(2D) + H2 Reaction

Nadia Balucani and Piergiorgio Casavecchia, Luis Bañares and F. Javier Aoiz, Tomás Gonzalez-Lezana, Pascal Honvault and Jean-Michel Launay
pp 817–829
Publication Date (Web): November 12, 2005 (Article)
DOI: 10.1021/jp054928v
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