Works matching IS 1432881X AND DT 2007 AND VI 117 AND IP 2
Results: 19
The Application of Composite Energy Methods to n-butyl Radical β-scission Reaction Kinetic Estimations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 207, doi. 10.1007/s00214-006-0129-x
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- Article
Quantum Chemical Studies on Structure Activity Relationship of Natural Product Polyacetylenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 247, doi. 10.1007/s00214-006-0148-7
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- Article
The Role of Small Molecule–small Molecule Interactions in Overcoming Biological Barriers for Antibacterial Drug Action.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 231, doi. 10.1007/s00214-006-0149-6
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- Article
Computational Study of Supramolecular Bis-porphyrin “Molecular Tweezers”.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 239, doi. 10.1007/s00214-006-0142-0
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- Article
Relative Raman Intensities in C<sub>6</sub>H<sub>6</sub>, C<sub>6</sub>D<sub>6</sub>, and C<sub>6</sub>F<sub>6</sub>: A Comparison of Different Computational Methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 283, doi. 10.1007/s00214-006-0135-z
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- Article
Molecular Dynamics Simulations of Proteins with Chemically Modified Disulfide Bonds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 259, doi. 10.1007/s00214-006-0134-0
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- Article
Metal Binding Induced Conformational Interconversions in Methyl ß-D-xylopyranoside.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 223, doi. 10.1007/s00214-006-0130-4
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- Article
Oxygen diffusion in minihemoglobin from Cerebratulus lacteus: a locally enhanced sampling study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 253, doi. 10.1007/s00214-006-0139-8
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- Publication type:
- Article
Molecular dynamics simulation of the preferred conformations of 2-thiouridine in aqueous solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 267, doi. 10.1007/s00214-006-0141-1
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- Article
Computing relative stabilities of metallofullerenes by Gibbs energy treatments.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 315, doi. 10.1007/s00214-006-0150-0
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- Article
QM/MM: what have we learned, where are we, and where do we go from here?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 185, doi. 10.1007/s00214-006-0143-z
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- Article
Probing the structural effects on the intrinsic electronic and redox properties of [2Fe–2S]<sup>+</sup> clusters, a broken-symmetry density functional theory study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 275, doi. 10.1007/s00214-006-0136-y
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- Article
Natural resonance structures and aromaticity of the nucleobases.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 323, doi. 10.1007/s00214-006-0154-9
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- Article
Automated docking of estrogens and SERMs into an estrogen receptor alpha and beta isoform using the PMF forcefield and the Lamarckian genetic algorithm.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 305, doi. 10.1007/s00214-006-0138-9
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- Article
Differences in electrostatic potential around DNA fragments containing guanine and 8-oxo-guanine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 291, doi. 10.1007/s00214-006-0133-1
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- Article
Nonlinear transformation methods for accelerating the convergence of Coulomb integrals over exponential type functions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 213, doi. 10.1007/s00214-006-0179-0
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- Article
Study of H-bond characteristics in sub- and supercritical methanol.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 297, doi. 10.1007/s00214-006-0140-2
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- Article
Lewis acid sites in boralites.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 201, doi. 10.1007/s00214-006-0144-y
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- Publication type:
- Article
Proceedings of the 10th Electronic Computational Chemistry Conference.
- Published in:
- 2007
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- Publication type:
- Editorial