Journal of Physical Chemistry

3 Journal of Physical Chemistry A. - The Journal of Physical Chemistry is devoted to reporting new and original experimental and theoretieal basie researeh of interest to physieal ehemists and chemical physicists. The Journal of Physical Chemistry A publishes studies on molecules (dynamics, spectroscopy, gaseous clusters, molecular beams, kinetics, atmospheric and environmental physical chemistry, molecular structure, bonding, quantum chemistry, and general theory). 

Interrogation of the ISI database to determine the number of incidences of the string MP2 in titles and keywords of papers appearing in The Journal of Physical Chemistry A during the year 2000 resulted in a list of 162 publications. The list of titles of these publications serves to convey some idea of the variety of applications being reported in The Journal of Physical Chemistry A. (Only eight of these publications also occur in the list given in the previous subsection.) 

Molecular complexes between sodium and carbonyl compounds Photoionization and ab initio molecular orbital studies  

Potential energy surface for the chlorine atom reaction with ethylene A theoretical 

Origin and nature of lithium and hydrogen bonds to oxygen, sulfur, and selenium  

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A version of this material appears in a speoial issue of the Journal of Physical Chemistry ded cated to the Prooeedings of the International Conferenoe on Time-Resolved Vibrational Speotrosoopy (TRVS IX), May 16-22 1999, Tuoson, Arizona. See Kirkwood J C, Ulness D J and Albreoht A C 2000 On the olassifioation of the eleotrio field speotrosoopies applioations to Raman soattering J. Phys. Chem. A 104 4167-73. 

Smith G D and R L Jaffe 1996. Quantum Chemistry Study of Conformational Energies and Rotational Energy Barriers in u-Alkanes. Journal of Physical Chemistry 100 18718-18724,... 

Z1, P Cieplak, W D Cornell and P A Kolhnan 1993. A Well-Behaved Electrostatic Potential Based 5thod for Deriving Atomic Charges - The RESP Model. Journal of Physical Chemistry 97 10269-10280. sen H C, J P M Postma, W F van Gunsteren and J Hermans 1981. Interaction Models for Water in lation to Protein Hydration. In Pullman B (Editor). Intermolecular Forces. Dordrecht, Reidel, I. 331-342. 

Rappe A K and W A Goddard III 1991. Charge Equilibration for Molecular Dynamics Simulations. Journal of Physical Chemistry 95 3358-3363. 

Smith P E and B M Pettitt 1994. Modelling Solvent in Biomolecular Systems. Journal of Physical Chemistry 98 9700-9711. 

Stuart S J and B J Berne 1996. Effects of Polarisability on the Hydration of the Chloride Ion. Journal of Physical Chemistry 100 11934-11943. 

Vl L, J R Walker and C R A Catlow 1984. A Molecular Dynamics Simulation Study of the iperionic Conductor Lithium Nitride I. Journal of Physical Chemistry 17 6623-34. 

Humphreys D D, R A Friesner and B J Berne 1994. A Multiple Time-step Molecular Dynami Algorithm for Macromolecules. Journal of Physical Chemistry 98 6885-6892. 

Martin M G and J I Siepmann 1999. Novel Configurational-bias Monte Carlo Method for Blanche Molecules. Transferable Potentials for Phase Equilibria. 2. United-atom Description of Branchi Alkanes. Journal of Physical Chemistry 103 4508-4517. 

Okamoto Y and U H E Hansmann 1995. Thermodynamics of Helix-coil Transitions Studied 1 Multicanonical Algorithms. Journal of Physical Chemistry 99 11276-11287. 

Carlson H A and W L Jorgensen 1995. An Extended Linear Response Method for Determining Free Energies of Hydration. Journal of Physical Chemistry 99 10667-10673. 

Chambers C C, G D Hawkins, C J Cramer and D G Tmlilar 1996. Model for Aqueous Solvation Ba sed on Class IC Atomic Charges and First Solvation Shell Effects. Journal of Physical Chemistry 100 16385-16398. 

Claverie P, J P Daudey, J Lmglet, B Pullman, D Piazzola and M J Huron 1978. Studies of Solvent Effects. I. Discrete, Continuum and Discrete-Continuum Models and Their Comparison for Some Simple Cases NH, CH3OH and substituted NH4. Journal of Physical Chemistry 82 405-418. 

Gu > Z, C L Brooks III and X Kong 1998. Efficient and Flexible Algorithm for Free Energy Calculation using the A-Dynamics Approach. Journal of Physical Chemistry B102 2032-2036. 

Jorgensen W L, J M Briggs and M L Contreras 1990. Relative Partition Coefficients for Organic Solute from Fluid Simulations. Journal of Physical Chemistry 94 1683-1986. 

Jorgensen W L and J K Buckner 1987. Use of Statistical Perturbation Theory for Computing Solven Effects on Molecular Conformation. Butane in Water. Journal of Physical Chemistry 91 6083-6085. 

Jorgensen W L, J Gao and C Ravimohan 1985. Monte Carlo Simulations of Alkanes in Water Hydratior Numbers and the Hydrophobic Effect. Journal of Physical Chemistry 89 3470-3473. 

Klamt A 1995. Conductor-like Screening Model for Real Solvent A New Approach to the Quantitativt Calculation of Solvation Phenomena. Journal of Physical Chemistry 99 2224-2235. 

Klamt A, V Jonas, T. Burger and J C W Lohrenz 1998. Refinements rmd Parametrisation of COSMO-RS Journal of Physical Chemistry 102 5074-5085. 

Pierotti R 1965. Aqueous Solutions of Nonpolar Gases. Journal of Physical Chemistry 69 281-288. 

Bashin A A 1990. Hydration Phenomena, Classical Electrostatics, and the Boundary Element Methoc Journal of Physical Chemistry 94 1725-1733. 

Bashin A A and K Namboodiri 1987. A Simple Method for the Calculation of Hydration Enthalpies c Polar Molecules with Arbitrary Shapes. Journal of Physical Chemistry 91 6003-6012. 

Reuter N, A Dqaegere, B Maigret and M Karplus 2000. Frontier Bonds in QM/MM Methods j Comparison of Different Approaches. Journal of Physical Chemistry A104 1720-1733. 

Sitkoff D, K A Sharp and B Honig 1994. Accurate Calculation of Hydration Free Energies Usin Macroscopic Solvent Models. Journal of Physical Chemistry 98 1978-1988. 

W C, A Tempcz)rrk, R C Hawley and T Hendrickson 1990. Semianalytical Treatment of Solvation for Molecular Mechanics and Dynamics. Journal of the American Chemical Society 112 6127-6129. ensson M, S Humbel, R D J Froese, T Matsubara, S Sieber and K Morokuma 1996. ONIOM A Multilayered Integrated MO + MM Method for Geometry Optimisations and Single Point Energy Predictions. A Test for Diels-Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition. Journal of Physical Chemistry 100 19357-19363. 

K, V N Viswanadhan and J J Wendoloski 1998. Prediction of Hydrophobic (Lipophilic) lerties of Small Organic Molecules Using Fragmental Methods An Analysis of ALOGP and GP Methods. Journal of Physical Chemistry 102 3762-3772. 

Nine years later, the Zeitschrift fur physikalische Chemie was followed by the Journal of Physical Chemistry, founded in the USA by Wilder Bancroft (1867-1953), one of Ostwald s American students. The chequered career of this journal is instructively analysed by both Laidler (1993) and Servos (1990). Bancroft (who spent more than half a century at Cornell University) seems to have been a difficult man, with an eccentric sense of humour thus at a Ph.D. oral examination he asked the candidate What in water puts out fires , and after rejecting some of the answers the student gave with increasing desperation, Bancroft revealed that the right answer was a fireboat . Any scientific author will recognize that this is not the ideal way for a journal editor to behave, let alone an examiner. There is no space here to go into the vagaries of Bancroft s personality (Laidler can be consulted about this), but... 

Gardner, G.L. and Nancollas, G.H., 1975. Kinetics of dissolution of calcium oxalate monohydrate. Journal of Physical Chemistry, 79, 2597-2600. 

Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations I J. Gerratt and I. M. Mills Journal of Physical Chemistry 49 (1968) 1719... 

Comparison of Simple Potential Functions for Simulating Liquid Water William L. Jorgensen, Jayaraman Chandresekhar and Jeffrey D. Madura Journal of Physical Chemistry 79 (1983) 926... 

Fig. 18. Schematic representation of the mechanism of decomposition of copper(II) formate, proposed by Galwey et al. [97], (Reproduced, with permission, from Journal of Physical Chemistry.)...

E. Kanevsky, (in Russian), Zhurnal Fizicheskoi Khimii (Russian Journal of Physical Chemistry) 24, 1511-1514(1950). 

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