Works matching IS 1432881X AND DT 2003 AND VI 109 AND IP 4
Results: 12
Introduction to the ECCC8 Proceedings Issue of Theoretical Chemistry Accounts.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 4, p. 169, doi. 10.1007/s00214-002-0399-x
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Molecular dynamics study of the tautomeric equilibrium in the 4-nitro- and 2,4,6-trichloro derivatives of 2-(N,N-dialkyloaminomethyl)phenol.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 4, p. 220, doi. 10.1007/s00214-002-0401-7
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Accuracy assessment of semiempirical molecular electrostatic potential of proteins.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 4, p. 213, doi. 10.1007/s00214-002-0400-8
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Atom-type description language: a universal language to recognize atom types implemented in the VEGA program.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 4, p. 229, doi. 10.1007/s00214-002-0402-6
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Aconityl-derived polymers for biomedical applications. Modeling study of cis–trans isomerisation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 4, p. 206, doi. 10.1007/s00214-002-0403-5
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Adsorption of NH<sub>3</sub>, NO<sub>2</sub> and NO on copper-aluminate catalyst: an ab initio density functional study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 4, p. 190, doi. 10.1007/s00214-002-0404-4
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Computational insight into the effect of C(19) substituents on [1,7]-hydrogen shift in previtamin D.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 4, p. 170, doi. 10.1007/s00214-002-0405-3
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Ab initio and density functional theory studies on the mechanism of nucleophilic vinylic substitution of 4H-pyran-4-one and 2-methyl-4H-pyran-4-one with ammonia.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 4, p. 176, doi. 10.1007/s00214-002-0406-2
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Action of HCl on 3-hydroxypyrazolo(iso)quinolines to give 1-chloropyrazoles: evidence for an addition–elimination mechanism by ab initio calculations in gas phase and water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 4, p. 200, doi. 10.1007/s00214-002-0408-0
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Computational structural determination and energy landscape analysis of the hepatic carcinogen 2-(acetylamino)fluorene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 4, p. 233, doi. 10.1007/s00214-002-0409-z
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Heteroelectrocyclic reactions of 3-acyl-4-azido heterocycles: ab initio and density functional calculations on 3-azido-propenal as a model system.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 4, p. 195, doi. 10.1007/s00214-002-0410-6
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A DFT study of pyramidalized alkenes: 7-oxasesquinorbornenes and 7,7′-dioxasesquinorbornenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 4, p. 182, doi. 10.1007/s00214-002-0423-1
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