Table of Contents

March 23, 2000
Volume 104, Issue 11
Pages 2145-2525
For Selected Content:

WILLIAM A. GODDARD III FESTSCHRIFT

Tribute to William Andrew Goddard III

pp 2145–2146
Publication Date (Web): February 05, 2000 (Editorial)
DOI: 10.1021/jp000180z
Sponsored Access Sponsored Access

William A. Goddard IIICritical Points and Random Events That Shaped the Early Career of William A. Goddard III

pp 2147–2150
Publication Date (Web): March 16, 2000 (Article)
DOI: 10.1021/jp000181r

List of Colleagues of William A. Goddard III

pp 2151–2153
Publication Date (Web): March 01, 2000 (Article)
DOI: 10.1021/jp000182j

Publications of William A. Goddard III

pp 2154–2167
Publication Date (Web): February 23, 2000 (Article)
DOI: 10.1021/jp000183b

ARTICLES

Bond Additivity Corrections for Quantum Chemistry Methods

Carl F. Melius and Mark D. Allendorf
pp 2168–2177
Publication Date (Web): January 22, 2000 (Article)
DOI: 10.1021/jp9914370

A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method

Jiabo Li, Tianhai Zhu, Christopher J. Cramer, and Donald G. Truhlar
pp 2178–2182
Publication Date (Web): October 26, 1999 (Article)
DOI: 10.1021/jp991858h

A Journey from Generalized Valence Bond Theory to the Full CI Complete Basis Set Limit

George A. PeterssonMichael J. Frisch
pp 2183–2190
Publication Date (Web): December 18, 1999 (Article)
DOI: 10.1021/jp991947u

Predicting Unexpected Chemical Reactions by Isopotential Searching

Karl K. Irikura and Russell D. Johnson, III
pp 2191–2194
Publication Date (Web): November 19, 1999 (Article)
DOI: 10.1021/jp992557a

Remarkably Simple Relationship Connecting the Calculated Geometries of Isomolecular States of Three Different Multiplicities

Wojciech Grochala, Andreas C. Albrecht, and Roald Hoffmann
pp 2195–2203
Publication Date (Web): January 25, 2000 (Article)
DOI: 10.1021/jp9932214

Additivity and Transferability of Atomic Contributions to Molecular Second Dipole Hyperpolarizabilities

Tie ZhouClifford E. Dykstra
pp 2204–2210
Publication Date (Web): November 24, 1999 (Article)
DOI: 10.1021/jp9925886

A Theoretical Perspective on the Bond Length Rule of Grochala, Albrecht, and Hoffmann

Paul W. Ayers and Robert G. Parr
pp 2211–2220
Publication Date (Web): February 16, 2000 (Article)
DOI: 10.1021/jp9935079

Correlation Analysis of Chemical Bonds (CACB) II:  Quantum Mechanical Operators for Classical Chemical Concepts

Terumasa YamasakiDaniel T. Mainz and William A. Goddard, III
pp 2221–2229
Publication Date (Web): February 19, 2000 (Article)
DOI: 10.1021/jp9942320

Solvation of Li+ by Acetone, THF, and Diethyl Ether in the Gas Phase and the Ion−Molecule Association Mechanism

Russell L. Jarek, Terrence D. Miles, Michelle L. Trester, Stephen C. Denson, and Seung Koo Shin
pp 2230–2237
Publication Date (Web): February 23, 2000 (Article)
DOI: 10.1021/jp9908193

An Absolute Sodium Cation Affinity Scale:  Threshold Collision-Induced Dissociation Experiments and ab Initio Theory

P. B. ArmentroutM. T. Rodgers
pp 2238–2247
Publication Date (Web): September 16, 1999 (Article)
DOI: 10.1021/jp991716n

Ab Initio Reaction Energetics of Phosgene Decomposition by Zn2+ and Ni Atoms:  Implications for Gas Mask Filters

Eyal Fattal and Emily A. Carter
pp 2248–2252
Publication Date (Web): November 18, 1999 (Article)
DOI: 10.1021/jp992964m

A Theoretical Study of the Reaction Paths for Cobalt Cation + Propane

Dmitri G. Fedorov and Mark S. Gordon
pp 2253–2260
Publication Date (Web): December 28, 1999 (Article)
DOI: 10.1021/jp9932766

The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study

Debashis Chakraborty, Richard P. Muller, Siddharth Dasgupta, and William A. Goddard, III
pp 2261–2272
Publication Date (Web): February 23, 2000 (Article)
DOI: 10.1021/jp9936953

The Electron Affinities of C3O and C4O

Jonathan C. Rienstra-Kiracofe, G. Barney Ellison, Brian C. Hoffman, and Henry F. Schaefer III
pp 2273–2280
Publication Date (Web): October 30, 1999 (Article)
DOI: 10.1021/jp9918104

The Scalar Relativistic Contribution to the Atomization Energies of CF, CF4, and SiF4

Charles W. Bauschlicher, Jr.
pp 2281–2283
Publication Date (Web): September 23, 1999 (Article)
DOI: 10.1021/jp992077j

Ab Initio Study of XH2+ (X = B, Al, and Ga) Isomers

Golam Rasul, G. K. Surya Prakash, and George. A. Olah
pp 2284–2286
Publication Date (Web): December 18, 1999 (Article)
DOI: 10.1021/jp992213k

Ab Initio Characterization of the HCOx (x = −1, 0, +1) Species:  Structures, Vibrational Frequencies, CH Bond Dissociation Energies, and HCO Ionization Potential and Electron Affinity

Tanja van Mourik and Thom H. Dunning, Jr.Kirk A. Peterson
pp 2287–2293
Publication Date (Web): December 03, 1999 (Article)
DOI: 10.1021/jp9925583

On the Vertical and Adiabatic Excitation Energies of the 21Ag State of trans-1,3-Butadiene

Jason Lappe and Robert J. Cave
pp 2294–2300
Publication Date (Web): December 09, 1999 (Article)
DOI: 10.1021/jp992518z

Potential Energy Surface of the à State of NH2 and the Role of Excited States in the N(2D) + H2 Reaction

Lisa A. Pederson and George C. SchatzTimothy Hollebeek, Tak-San Ho, and Herschel RabitzLawrence B. Harding
pp 2301–2307
Publication Date (Web): November 19, 1999 (Article)
DOI: 10.1021/jp9924575

Chemically Accurate ab Initio Potential Energy Surfaces for the Lowest 3A‘ and 3A‘ ‘ Electronically Adiabatic States of O(3P) + H2

Stephanie Rogers, Desheng Wang, and Aron KuppermannStephen Walch
pp 2308–2325
Publication Date (Web): February 23, 2000 (Article)
DOI: 10.1021/jp992985g

The Molecular Structure and Ionization Potential of Si2:  The Role of the Excited States in the Photoionization of Si2

David A. Dixon and David FellerKirk A. PetersonJames L. Gole
pp 2326–2332
Publication Date (Web): February 05, 2000 (Article)
DOI: 10.1021/jp992078b

Characterization of Photoionization Intermediates via ab Initio Molecular Dynamics

Emily A. A. Jarvis, Eyal Fattal, Antonio J. R. da Silva, and Emily A. Carter
pp 2333–2340
Publication Date (Web): November 20, 1999 (Article)
DOI: 10.1021/jp9919866

Configuration Interaction between Covalent and Ionic States in the Quantal and Semiclassical Limits with Application to Coherent and Hopping Charge Migration

F. RemacleR. D. Levine
pp 2341–2350
Publication Date (Web): February 01, 2000 (Article)
DOI: 10.1021/jp992924i

A Summary of “A Direct Transition State Theory Based Study of Methyl Radical Recombination Kinetics”

Stephen J. KlippensteinLawrence B. Harding
pp 2351–2354
Publication Date (Web): February 15, 2000 (Article)
DOI: 10.1021/jp000120t

Variational Calculations of Rotational−Vibrational Energies of CH4 and Isotopomers Using an Adjusted ab Initio Potential

Stuart Carter and Joel M. Bowman
pp 2355–2361
Publication Date (Web): September 23, 1999 (Article)
DOI: 10.1021/jp991723b

Calculation of the Ionization Potentials and Electron Affinities of Bacteriochlorophyll and Bacteriopheophytin via ab Initio Quantum Chemistry

Joseph Crystal and Richard A. Friesner
pp 2362–2366
Publication Date (Web): November 18, 1999 (Article)
DOI: 10.1021/jp991318k

Ab Initio Study of Coupled Electron Transfer/Proton Transfer in Cytochrome c Oxidase

Dana B. Moore and Todd J. Martínez
pp 2367–2374
Publication Date (Web): December 23, 1999 (Article)
DOI: 10.1021/jp992559v

Domain Motions in Phosphoglycerate Kinase using Hierarchical NEIMO Molecular Dynamics Simulations

Nagarajan Vaidehi and William A. Goddard, III
pp 2375–2383
Publication Date (Web): February 12, 2000 (Article)
DOI: 10.1021/jp991985d

Solvation of the Hydroxide Anion:  A Combined DFT and Molecular Dynamics Study

Dongqing Wei, E. I. Proynov, A. Milet, and D. R. Salahub
pp 2384–2395
Publication Date (Web): February 16, 2000 (Article)
DOI: 10.1021/jp992540s

Excited-State Dynamics in Polar Solvents of Push−Pull Polyenes Designed for Nonlinear Optics

Pascal Plaza, Damien Laage, and Monique M. MartinValérie Alain and Mireille Blanchard-DesceWard H. Thompson and James T. Hynes
pp 2396–2401
Publication Date (Web): December 16, 1999 (Article)
DOI: 10.1021/jp992282z

Ab Initio Calculations of Absolute pKa Values in Aqueous Solution II. Aliphatic Alcohols, Thiols, and Halogenated Carboxylic Acids

Clarissa O. Silva, Edilson C. da Silva, and Marco Antonio Chaer Nascimento
pp 2402–2409
Publication Date (Web): December 07, 1999 (Article)
DOI: 10.1021/jp992103d

The Structure of Water in Crystalline Aluminophosphates:  Isolated Water and Intermolecular Clusters Probed by Raman Spectroscopy, NMR and Structural Modeling

Peter-Paul Knops-Gerrits, Helge Toufar, Xiao-Yuan Li, Piet. Grobet, Robert A. Schoonheydt, Pierre A. Jacobs, and William A. Goddard III
pp 2410–2422
Publication Date (Web): December 22, 1999 (Article)
DOI: 10.1021/jp990817i

Computational Studies of Cobalt-Substituted Aluminophosphates

Neil J. Henson, P. Jeffrey Hay, and Antonio Redondo
pp 2423–2431
Publication Date (Web): February 11, 2000 (Article)
DOI: 10.1021/jp991798f

The NMR of High Temperature Superconductors without Antiferromagnetic Spin Fluctuations

Jamil Tahir-Kheli
pp 2432–2437
Publication Date (Web): November 23, 1999 (Article)
DOI: 10.1021/jp990815y

Importance of Static Correlation in the Band Structure of High-Temperature Superconductors

Jason K. Perry
pp 2438–2444
Publication Date (Web): October 23, 1999 (Article)
DOI: 10.1021/jp990816q

Localized-Density-Matrix Method and Its Application to Carbon Nanotubes

WanZhen Liang, Satoshi Yokojima, DongHao Zhou, and GuanHua Chen
pp 2445–2453
Publication Date (Web): October 14, 1999 (Article)
DOI: 10.1021/jp990818a

Growth of Large-Diameter Single-Walled Carbon Nanotubes

Ching-Hwa Kiang
pp 2454–2456
Publication Date (Web): November 04, 1999 (Article)
DOI: 10.1021/jp991451c

A Theoretical Study of the Structure and Thermochemistry of 1,3-Butadiene on the Ge/Si(100)-2 × 1 Surface

Collin Mui and Stacey F. BentCharles B. Musgrave
pp 2457–2462
Publication Date (Web): November 19, 1999 (Article)
DOI: 10.1021/jp991797n

Single-Molecule Chemistry and Vibrational Spectroscopy:  Pyridine and Benzene on Cu(001)

L. J. Lauhon and W. Ho
pp 2463–2467
Publication Date (Web): November 03, 1999 (Article)
DOI: 10.1021/jp991768c

Activation of Small Alkanes in Ga-Exchanged Zeolites:  A Quantum Chemical Study of Ethane Dehydrogenation

M. V. Frash and R. A. van Santen
pp 2468–2475
Publication Date (Web): February 29, 2000 (Article)
DOI: 10.1021/jp993414r

Transition State for β-Elimination of Hydrogen from Alkoxy Groups on Metal Surfaces

Andrew J. Gellman, Mark T. Buelow, and Shane C. StreetThomas Hellman Morton
pp 2476–2485
Publication Date (Web): February 23, 2000 (Article)
DOI: 10.1021/jp993474x

Influence of Alloyed Sn on Adsorption and Reaction of NO on Pt(100) Surfaces

Chameli Panja and Bruce E. Koel
pp 2486–2497
Publication Date (Web): February 25, 2000 (Article)
DOI: 10.1021/jp993495r

Solvent Effects on the Secondary Structures of Proteins

Changmoon Park, Matt J. Carlson, and William A. Goddard, III
pp 2498–2503
Publication Date (Web): November 06, 1999 (Article)
DOI: 10.1021/jp9911189

Density Functional Theory Based Configuration Interaction Calculations on the Electronic Spectra of Free-Base Porphyrin, Chlorin, Bacteriochlorin, and cis- and trans-Isobacteriochlorin

Andreas B. J. Parusel and Abhik Ghosh
pp 2504–2507
Publication Date (Web): January 28, 2000 (Article)
DOI: 10.1021/jp9921046

Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors

Yanhua Zhou, Shaoyi Jiang, Tahir Çaın, Elaine S. Yamaguchi, Rawls Frazier, Andrew Ho, Yongchun Tang, and William A. Goddard, III
pp 2508–2524
Publication Date (Web): March 16, 2000 (Article)
DOI: 10.1021/jp9908146

ADDITIONS AND CORRECTIONS

Ab Initio Studies of Coupled Electron Transfer/Proton Transfer in Cytochrome c Oxidase

Dana B. Moore and Todd J. Martínez:
p 2525
Publication Date (Web): February 08, 2000 (Addition/Correction)
DOI: 10.1021/jp0003048

The Structure of Water in Crystalline Aluminophosphates:  Isolated Water and Intermolecular Clusters Probed by Raman Spectroscopy, NMR and Structural Modeling

Peter-Paul Knops-Gerrits, Helge Toufar, Xiao-Yuan Li, Piet. Grobet, Robert A. Schoonheydt, Pierre A. Jacobs, and William A. Goddard III:
p 2525
Publication Date (Web): February 18, 2000 (Addition/Correction)
DOI: 10.1021/jp000580m
For Selected Content:
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