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A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density FunctionalsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 19, 2009 Category: Chemistry Tags: article Source Type: journals

Using Molecular Similarity to Develop Reliable Models of Chemical Reactions in Complex EnvironmentsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 19, 2009 Category: Chemistry Tags: article Source Type: journals

New Formulation and Implementation of Vibrational Self-Consistent Field TheoryEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 13, 2009 Category: Chemistry Tags: article Source Type: journals

Performance of Nonlinear Finite-Difference Poisson−Boltzmann SolversEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 12, 2009 Category: Chemistry Tags: article Source Type: journals

Least-Action Tunneling Transmission Coefficient for Polyatomic ReactionsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 11, 2009 Category: Chemistry Tags: article Source Type: journals

Versatile Object-Oriented Toolkit for Coarse-Graining ApplicationsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 9, 2009 Category: Chemistry Tags: article Source Type: journals

Properties and Permeability of Hypericin and Brominated Hypericin in Lipid MembranesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 9, 2009 Category: Chemistry Tags: article Source Type: journals

An Atomic Counterpoise Method for Estimating Inter- and Intramolecular Basis Set Superposition ErrorsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 6, 2009 Category: Chemistry Tags: article Source Type: journals

First Principles Studies of Fe-Containing Aluminosilicate and Aluminogermanate NanotubesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 4, 2009 Category: Chemistry Tags: article Source Type: journals

Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical SubspaceEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 4, 2009 Category: Chemistry Tags: article Source Type: journals

Oxidation of the Benzyl Radical: Mechanism, Thermochemistry, and Kinetics for the Reactions of Benzyl HydroperoxideEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 4, 2009 Category: Chemistry Tags: article Source Type: journals

Molecular Dynamics Simulations of BcZBP, A Deacetylase from Bacillus cereus: Active Site Loops Determine Substrate Accessibility and SpecificityEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 4, 2009 Category: Chemistry Tags: article Source Type: journals

Mixed Resolution Modeling of Interactions in Condensed-Phase SystemsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 3, 2009 Category: Chemistry Tags: article Source Type: journals

Modeling the Excited States of Biological Chromophores within Many-Body Green’s Function TheoryEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 2, 2009 Category: Chemistry Tags: article Source Type: journals

Absolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence PropertiesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 2, 2009 Category: Chemistry Tags: article Source Type: journals

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional TheoryEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - November 2, 2009 Category: Chemistry Tags: article Source Type: journals

Properties of a Method for Performing Adaptive, Multilevel QM Simulations of Complex Chemical Reactions in the Gas-PhaseEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 30, 2009 Category: Chemistry Tags: article Source Type: journals

Martini Coarse-Grained Force Field: Extension to CarbohydratesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 30, 2009 Category: Chemistry Tags: article Source Type: journals

“Reverse-Schur” Approach to Optimization with Linear PDE Constraints: Application to Biomolecule Analysis and DesignEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 30, 2009 Category: Chemistry Tags: article Source Type: journals

Solvent Effects on Donor−Acceptor Couplings in Peptides. A Combined QM and MD StudyEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 29, 2009 Category: Chemistry Tags: article Source Type: journals

Electrostatic Interactions in Dissipative Particle Dynamics: Toward a Mesoscale Modeling of the Polyelectrolyte BrushesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 29, 2009 Category: Chemistry Tags: article Source Type: journals

Ab Initio Study of the Diels−Alder Reaction of Cyclopentadiene with Acrolein in a Ionic Liquid by KS-DFT/3D-RISM-KH TheoryEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 29, 2009 Category: Chemistry Tags: article Source Type: journals

Coarse Point Charge Models For Proteins From Smoothed Molecular Electrostatic PotentialsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 29, 2009 Category: Chemistry Tags: article Source Type: journals

Localized Orbital Corrections for the Barrier Heights in Density Functional TheoryEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 27, 2009 Category: Chemistry Tags: article Source Type: journals

Erratum: Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field (SCF) ImplementationEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 27, 2009 Category: Chemistry Tags: article Source Type: journals

Dispersion Corrected Atom-Centered Potentials for PhosphorusEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 27, 2009 Category: Chemistry Tags: article Source Type: journals

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis SetsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 20, 2009 Category: Chemistry Tags: article Source Type: journals

Activation of Carbon−Hydrogen and Hydrogen−Hydrogen Bonds by Copper−Nitrenes: A Comparison of Density Functional Theory with Single- and Multireference Correlation Consistent Composite ApproachesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 19, 2009 Category: Chemistry Tags: article Source Type: journals

Efficient Approach to Reactive Molecular Dynamics with Accurate ForcesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 16, 2009 Category: Chemistry Tags: article Source Type: journals

Erratum: Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 15, 2009 Category: Chemistry Tags: article Source Type: journals

A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular SystemsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 14, 2009 Category: Chemistry Tags: article Source Type: journals

How Does the Relocation of Internal Water Affect Resonance Raman Spectra of Rhodopsin? An Insight from CASSCF/Amber CalculationsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 13, 2009 Category: Chemistry Tags: article Source Type: journals

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and KineticsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 13, 2009 Category: Chemistry Tags: article Source Type: journals

Coupled-Perturbed Scheme for the Calculation of Electronic g-Tensors with Local Hybrid FunctionalsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 12, 2009 Category: Chemistry Tags: article Source Type: journals

An Improved Reaction Coordinate for Nucleic Acid Base Flipping StudiesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 9, 2009 Category: Chemistry Tags: article Source Type: journals

Electronic Structure and Reactivity of Boron Nitride Nanoribbons with Stone-Wales DefectsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 9, 2009 Category: Chemistry Tags: article Source Type: journals

Polarizable Intermolecular Potentials for Water and Benzene Interacting with Halide and Metal IonsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 6, 2009 Category: Chemistry Tags: article Source Type: journals

What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-KetocarboxylateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 6, 2009 Category: Chemistry Tags: article Source Type: journals

Polarizable Simulations with Second-Order Interaction Model—Force Field and Software for Fast Polarizable Calculations: Parameters for Small Model Systems and Free Energy CalculationsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 5, 2009 Category: Chemistry Tags: article Source Type: journals

Universal Theoretical Approach to Extract Anisotropic Spin HamiltoniansEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 2, 2009 Category: Chemistry Tags: article Source Type: journals

On the Gas-Phase Electronic Chemical Potential of AnionsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 2, 2009 Category: Chemistry Tags: article Source Type: journals

Hydrogen Interaction in Ti-Doped LiBH4 for Hydrogen Storage: A Density Functional AnalysisEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - October 1, 2009 Category: Chemistry Tags: article Source Type: journals

Theoretical Determination of the Dissociation Energy of Molecular HydrogenEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - September 30, 2009 Category: Chemistry Tags: article Source Type: journals

Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional TheoryEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - September 29, 2009 Category: Chemistry Tags: article Source Type: journals

Can Induced Orbital Paramagnetism Be Controlled by Strong Magnetic Fields?Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - September 29, 2009 Category: Chemistry Tags: article Source Type: journals

On the Use of low-resolution Data to Improve Structure Prediction of Proteins and Protein ComplexesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - September 28, 2009 Category: Chemistry Tags: article Source Type: journals

Beryllium Bonds, Do They Exist?Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - September 28, 2009 Category: Chemistry Tags: article Source Type: journals

Structures and Energetics of SrFeO2.875 Calculated within the GGA + U FrameworkEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - September 28, 2009 Category: Chemistry Tags: article Source Type: journals

Combined Jahn−Teller and Pseudo-Jahn−Teller Effect in the CO3 Molecule: A Seven-State Six-Mode ProblemEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - September 24, 2009 Category: Chemistry Tags: article Source Type: journals

Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in VacuoEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Theory and Computation - September 24, 2009 Category: Chemistry Tags: article Source Type: journals