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Journal of Chemical Theory and Computation

Syndicate content Journal of Chemical Theory and Computation: Latest Articles (ACS Publications)
Table of Contents for Journal of Chemical Theory and Computation. List of articles from both the latest and ahead of print issues.
URL: http://pubs.acs.org/loi/jctcce?ai=557&af=R
Updated: 1 hour 48 min ago

Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes

Mon, 01/05/2009 - 10:10am
Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).
Categories: ACS Publications

Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations

Fri, 01/02/2009 - 7:41am
Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).
Categories: ACS Publications

Coupling the Level-Set Method with Molecular Mechanics for Variational Implicit Solvation of Nonpolar Molecules

Fri, 01/02/2009 - 7:41am
Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).
Categories: ACS Publications

Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur

Mon, 12/22/2008 - 7:11am
Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).
Categories: ACS Publications

Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone

Thu, 12/18/2008 - 8:05am
Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).
Categories: ACS Publications

A DFT Study of the Kinetic Isotope Effects on the Competing SN2 and E2 Reactions between Hypochlorite Anion and Ethyl Chloride

Thu, 12/18/2008 - 7:56am
Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).
Categories: ACS Publications

Influence of Guest−Host Interactions on the Structural, Energetic, and Mössbauer Spectroscopy Properties of Iron(II)tris(2,2′-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded Complex

Wed, 12/17/2008 - 3:12pm
Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).
Categories: ACS Publications

Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals

Mon, 12/15/2008 - 1:13pm
Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).
Categories: ACS Publications

An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions as Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane

Mon, 12/15/2008 - 7:55am
Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).
Categories: ACS Publications

A Multiscale Treatment of Angeli’s Salt Decomposition

Fri, 12/12/2008 - 10:44am
Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).
Categories: ACS Publications

SEST: Simulated Electronic Structure Theory

Fri, 12/12/2008 - 10:43am
Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).
Categories: ACS Publications

A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters

Wed, 12/10/2008 - 7:32am
Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).
Categories: ACS Publications