Journal of Chemical Physics

The Institute for Scientific Information database was interrogated to determine the number of incidences of the string MP2 in titles and keywords in four specific primary research journals during 2000. The journals chosen were The Journal of Chemical Physics, Chemical Physics Letters, The Journal of Physical Chemistry A and The Journal of Physical Chemistry B. We describe the results obtained for each of these journals in turn. 

1 Journal of Chemical Physics. — The declared purpose of The Journal of Chemical Physics, which is published by the American Institute of Physics, is to bridge a gap between journals of physics and journals of chemistry by pubhshing quantitative research based on physical principles and techniques, as applied to chemical systems . Subject areas covered by the journal include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems . 

A mobile charge densities in harmonic oscillators (MCDHO) molecular model for numerical simulations The water-water interaction  

An assessment of theoretical methods for the study of transition metal carbonyl complexes [Cl2Rh(CO)2] and [ChRh/COjl as case studies  

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Figure 5.29 from Gonzalez C and H B Schlegel 1988. An Improved Algorithm for Reaction Path Following. The Journal of Chemical Physics 90 2154-2161. 

Figure 7.2 from Alder B J and TE Wainwright 1959. Studies in Molecular Dynamics. 1. General Method. The Journal of Chemical Physics 31 459-466. 

Figiue 7.12 from Guillot B 1991. A Molecular Dynamics Study of the Infrared Spectrum of Water. The Journal of Chemical Physics 95 1543-1551. 

Figure 7.24 (and on cover) from Groot R D and T J Madden 1998. Dynamic simulation of diblock copolymer microphase separation. The Journal of Chemical Physics 108 8713-8724. Americcm Institute of Physics. 

Figure 8.16 from Frantz, D D, D L Freeman and J D DoU 1990. Reducing quasi-ergodic behavior in Monte Carlo simulations by J-walking applications to atomic clusters. The Journal of Chemical Physics 93 2769-2784. 

V. Intermediate Neglect of Differential Overlap. Journal of Chemical Physics 47 2026-2033. pie J A, D P Santry and G A Segal 1965. Approximate Self-Consistent Molecular Orbital Theory. I. 

Invariant Procedures. Journal of Chemical Physics 43 S129-S135. pie J A and G A Segal 1965. Approximate Self-Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap. The Journal of Chemical Physics 43 S136-S149. iple J A and G A Segal 1966. Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 systems. Journal of Chemical Physics 44 3289-3296. 

Curtiss L A, K Raghavachari, G W Trucks and J A Pople 1991. Gaussian-2 Theory for Molecular Energies of First- and Second-row Compounds. Journal of Chemical Physics 94 7221-7230. 

Curtiss L A, K Raghavachari, P C Redfem, V Rassolov eind J A Pople 1998. Gaussian-3 (G3) Theory for Molecules Containing First and Second-row Atoms. Journal of Chemical Physics 109 7764-7776. 

Curtiss L A, P C Redfern, K Raghavachari, V Rassolov and J A Pople 1999. Gaussian-3 Theory Using Reduced MoUer-Plesset Order. Journal of Chemical Physics 110 4703-4709. 

Johnson B G, P M W Gill and J A Pople 1993. The performance of a family of density functional methods. Journal of Chemical Physics 98 5612-5626. 

J D and R H Fowler 1933. A Theory of Water and Ionic Solution, with Particular Reference to rdrogen and Hydroxyl Ions. Journal of Chemical Physics 1 515-548. 

Gay J G and B J Berne 1981. Modification of the Overlap Potential to Mimic a Linear Site-Site Potential. Journal of Chemical Physics 74 3316-3319. 

L1948. Steric Effects. I. Van der Waals Potential Energy Curves. Journal of Chemical Physics 16 399-04. 

Rick S W, S J Stuart and B J Berne 1994. Dynamical Fluctuating Charge Force Fields Application to Liquid Water. Journal of Chemical Physics 101 6141-6156. 

Sprik M and M L Klein 1988. A Polarisable Model for Water Using Distributed Charge Sites. Journal of Chemical Physics 89 7556-7560. 

Stillinger F H and A Rahman 1974. Improved Simulation of Liquid Water by Molecular Dynamics. Journal of Chemical Physics 60 1545-1557. 

Toxvaerd S 1990. Molecular Dynamics Calculation of the Equation of State of Alkanes. Journal of Chemical Physics 93 4290-4295. 

Fig. 5.29 Method for correcting the path followed by a steepest descents algorithm to generate the intrinsic reaction coordinate. The solid line shows the real path and the dotted line shows the algorithmic approximation to it. (Figure redrawn from Gonzalez C and H B Schlegel 1988. An Improved Algorithm for Reaction Path Following. Journal of Chemical Physics 90 2154-2161.)...

Aj ala P Y and H B Schlegel 1997. A Combined Method for Determining Reaction Paths, Minima and Transition State Geometries. Journal of Chemical Physics 107 375-384. 

Alper H E and R M Levy 1989. Computer Simulations of the Dielectric Properties of Water - Studies of the Simple Point-Charge and Transferable Intermolecular Potential Models. Journal of Chemical Physics 91 1242-1251. 

Darden T A, D York and L Pedersen 1993. Particle-mesh Ewald An N.log(N) method for Ewald sums in large systems. Journal of Chemical Physics 98 10089-10092. 

Desemo M and C Holm 1998a. How to Mesh Up Ewald Sums. I. A Theoretical and Numerical Comparison of Various Particle Mesh Routines. Journal of Chemical Physics 109 7678-7693. 

Ding H-Q, N Karasawa and W A Goddard III 1992a. Atomic Level Simulations on a Milhon Particles The Cell Multipole Method for Coulomb and London Nonbonding Interactions. Journal of Chemical Physics 97 4309-4315. 

I A, I G Tironi and W F van Gunsteren 1995, Lattice-sum methods for calculating electrostatic teractions in molecular simulations. Journal of Chemical Physics 103 3014-3021. 

Fig. 7.12 Experimental and calculated infrared spectra for liquid water. The black dots are the experimental values. The thick curve is the classical profile produced by the molecular dynamics simulation. The thin curve is obtained by applying quantum corrections. (Figure redrawn from Guilbt B 1991. A Molecular Dynamics Study of the Infrared Spectrum of Water. Journal of Chemical Physics 95 1543-1551.)...

T B J and T E Wainwright 1957. Phase Transition for a Hard-sphere System. Journal of Chemical Physics 27 1208-1209. 

Berendsen H J C, J P M Postma, W F van Gunsteren, A Di Nola and J R HaaF 1984. Molecular Dynami< with Coupling to an External Bath. Journal of Chemical Physics 81 3684-3690,... 

Groot R D, T J Madden and D J Tildesley 1999. On the Role of Hydrodynamic Interactions in Bloc Copolymer Microphase Separation. Journal of Chemical Physics 110 9739-9749. 

Groot R D and P B Warren 1997. Dissipative Particle Dynamics Bridging the Gap Between Atomist and Mesoscopic Simulation. Journal of Chemical Physics 107 4423-4435. 

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