Works matching IS 1432881X AND DT 2008 AND VI 120 AND IP 4-6
Results: 31
MP2 Study of synergistic effects between X–H/π (X = C,N,O) and π–π interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 385, doi. 10.1007/s00214-008-0416-9
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- Article
Interaction of uranyl ion with few molecules of water: thought (computational) scenarios with hydrogen bonding motif.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 421, doi. 10.1007/s00214-008-0417-8
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- Article
Ab initio characterization of XH<sub>3</sub> (X=N, P). I. Ammonia, phosphine and their related ions and radicals: structure and thermochemistry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 325, doi. 10.1007/s00214-008-0436-5
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- Article
Theoretical investigation of the catalytic mechanism of the protein arginine deiminase 4 enzyme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 459, doi. 10.1007/s00214-008-0433-8
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- Article
Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 557, doi. 10.1007/s00214-008-0434-7
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- Article
On the properties of natural orbitals for chemical valence.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 337, doi. 10.1007/s00214-008-0428-5
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- Article
Evaluation of translational friction coefficients of micro-sized spherical probes in nematic liquid crystals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 591, doi. 10.1007/s00214-007-0406-3
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- Article
A theoretical investigation on the interaction of a new gene vector with DNA.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 507, doi. 10.1007/s00214-008-0426-7
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- Article
Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 515, doi. 10.1007/s00214-008-0430-y
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- Article
Quantitative derivation of the bijective link between molecular data and UV–visible absorption spectra for diluted molecules: guidelines for non specialists.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 363, doi. 10.1007/s00214-008-0411-1
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- Article
Analysis of the metal–ligand bonds in [Mo(X)(NH<sub>2</sub>)<sub>3</sub>] (X = P, N, PO, and NO), [Mo(CO)<sub>5</sub>(NO)]<sup>+</sup>, and [Mo(CO)<sub>5</sub>(PO)]<sup>+</sup>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 351, doi. 10.1007/s00214-008-0435-6
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- Article
Computational methods applied to the discovery of stem cell factor ligands.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 523, doi. 10.1007/s00214-008-0431-x
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- Article
Electric field response of molecular reactivity descriptors: a case study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 375, doi. 10.1007/s00214-008-0437-4
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- Article
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 491, doi. 10.1007/s00214-007-0404-5
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- Article
Zn<sub>7</sub>Cu<sub>6</sub>: a magic cluster of brass?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 583, doi. 10.1007/s00214-008-0413-z
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- Article
Proton catalyzed hydrolytic deamination of cytosine: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 429, doi. 10.1007/s00214-008-0418-7
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- Article
Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 565, doi. 10.1007/s00214-008-0423-x
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On the TD-DFT UV/vis spectra accuracy: the azoalkanes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 405, doi. 10.1007/s00214-008-0424-9
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- Article
Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 437, doi. 10.1007/s00214-008-0420-0
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- Article
Competition between Bailar and Ray-Dutt paths in conformational interconversion of tris-chelated complexes: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 447, doi. 10.1007/s00214-008-0421-z
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- Article
Ab initio modeling of TiO<sub>2</sub> nanosheets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 551, doi. 10.1007/s00214-008-0425-8
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- Article
An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity S<sub>N</sub>2 reactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 341, doi. 10.1007/s00214-008-0427-6
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- Article
Theoretical study of the gas-phase ethane C–H and C–C bonds activation by bare niobium cation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 395, doi. 10.1007/s00214-008-0422-y
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- Article
Ligand binding properties of cobalamins.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 411, doi. 10.1007/s00214-008-0429-4
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- Article
Protein–protein recognition: a computational mutagenesis study of the MDM2–P53 complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 533, doi. 10.1007/s00214-008-0432-9
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- Article
On the nature of the interaction between H<sub>2</sub> and metal-organic frameworks.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 543, doi. 10.1007/s00214-008-0439-2
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- Article
Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 479, doi. 10.1007/s00214-008-0440-9
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- Article
Theoretical study of the biologically important dioxo diiron diamond core structures.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 467, doi. 10.1007/s00214-008-0438-3
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- Article
The 60th Birthday of Nino Russo.
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- 2008
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- Publication type:
- Biography
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 499, doi. 10.1007/s00214-008-0445-4
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- Article
Adsorption of transition metal atoms on the NiO(100) surface and on NiO/Ag(100) thin films.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 575, doi. 10.1007/s00214-008-0412-0
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- Article