Works matching IS 1432881X AND DT 2004 AND VI 111 AND IP 2-6
Results: 45
Editorial.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 57, doi. 10.1007/s00214-004-0569-0
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Theoretical study of the S<sub>N</sub>2 reaction of Cl<sup>-</sup>(H<sub>2</sub>O)+CH<sub>3</sub>Cl using our own N-layered integrated molecular orbital and molecular mechanics polarizable continuum model method (ONIOM, PCM).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 154, doi. 10.1007/s00214-003-0519-2
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Solvation effects on cation–π interactions: a test study involving the quaternary ammonium ion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 176, doi. 10.1007/s00214-003-0507-6
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Theory and computation of electron transfer reorganization energies with continuum and molecular solvent models.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 110, doi. 10.1007/s00214-003-0546-z
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Surface-enhanced Raman spectra of pyridine and pyrazolide on silver colloids: chemical and electromagnetic effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 264, doi. 10.1007/s00214-003-0516-5
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Solvent effects on molecular reactivity descriptors: some test cases.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 188, doi. 10.1007/s00214-003-0548-x
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Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 210, doi. 10.1007/s00214-003-0544-1
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Interaction of the uracil dipole-bound electron with closed-shell systems (Ar and N<sub>2</sub>).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 358, doi. 10.1007/s00214-003-0510-y
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Theoretical investigation into the influence of conformational equilibria on the water-exchange process in magnetic resonance imaging contrast agents.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 204, doi. 10.1007/s00214-003-0525-4
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An application of second-order n-electron valence state perturbation theory to the calculation of excited states.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 352, doi. 10.1007/s00214-003-0549-9
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Solvent effects on g-tensors of semiquinone radical anions: polarizable continuum versus cluster models.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 132, doi. 10.1007/s00214-003-0517-4
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Second-order Mø øller–Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 66, doi. 10.1007/s00214-003-0521-8
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Can STO basis sets do a good job in evaluating molecular electromagnetic properties? I. First hyperpolarizability of H<sub>2</sub>O, CH<sub>4</sub>, and NH<sub>3</sub> according to the TDHF theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 414, doi. 10.1007/s00214-003-0543-2
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Achieving linear-scaling computational cost for the polarizable continuum model of solvation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 90, doi. 10.1007/s00214-003-0527-2
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Electrostatic interactions in peptides. Polarisation effects due to an α-helix.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 328, doi. 10.1007/s00214-003-0513-8
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A theoretical study of the H<sub>2</sub>SO<sub>4</sub>+H<sub>2</sub>O → HSO<sub>4</sub><sup>-</sup>+H<sub>3</sub>O<sup>+</sup> reaction at the surface of aqueous aerosols.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 182, doi. 10.1007/s00214-003-0524-5
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Simulation of volume polarization for the influence of solvation on chemical shielding.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 61, doi. 10.1007/s00214-003-0515-6
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How electrons guard the space: shape optimization with probability distribution criteria.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 373, doi. 10.1007/s00214-003-0509-4
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The nature of the chemical bond revisited. An energy partitioning analysis of diatomic molecules E<sub>2</sub> (E=N–Bi, F–I), CO and BF.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 381, doi. 10.1007/s00214-003-0535-2
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An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 196, doi. 10.1007/s00214-003-0520-9
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Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 280, doi. 10.1007/s00214-003-0512-9
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Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 345, doi. 10.1007/s00214-003-0537-0
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Quasi-periodic ab initio models in material science: the case of oxygen-deficient centers in optical fibers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 246, doi. 10.1007/s00214-003-0540-5
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Hyperspherical harmonics for polyatomic systems: basis set for collective motions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 400, doi. 10.1007/s00214-003-0526-3
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Small basis sets for calculations of barrier heights, energies of reaction, electron affinities, geometries, and dipole moments.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 335, doi. 10.1007/s00214-003-0518-3
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Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 237, doi. 10.1007/s00214-003-0541-4
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Thermodynamic properties of small rare gas clusters by path integral Monte Carlo simulations: a preliminary study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 407, doi. 10.1007/s00214-003-0542-3
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Atomic and molecular energies as functionals of the electrostatic potential.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 395, doi. 10.1007/s00214-003-0533-4
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Solvent effects on optically detected magnetic resonance in triplet spin labels.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 168, doi. 10.1007/s00214-003-0532-5
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A possible role of histidine residues in long-range electron transfer in proteins.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 303, doi. 10.1007/s00214-003-0536-1
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Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 78, doi. 10.1007/s00214-003-0530-7
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A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 363, doi. 10.1007/s00214-003-0528-1
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Towards a modellisation of the solvation energy in multi-component solvents. The interesting case of a charged solute imbedded in a polymer-containing electrolyte solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 141, doi. 10.1007/s00214-003-0539-y
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Solvent effects on <sup>17</sup>O nuclear magnetic shielding: N-methylformamide in polar and apolar solutions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 162, doi. 10.1007/s00214-003-0545-0
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Structural and dynamic variations in DNA hexamers containing T-T and F-F single and tandem internal mispairs.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 311, doi. 10.1007/s00214-003-0534-3
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Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 217, doi. 10.1007/s00214-003-0523-6
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Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 255, doi. 10.1007/s00214-003-0531-6
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Molecular properties of molecules between electrodes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 122, doi. 10.1007/s00214-003-0547-y
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Theoretical investigation on the oxazaborolidine-ketone interaction in small model systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 287, doi. 10.1007/s00214-003-0538-z
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Jacopo Tomasi.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 58, doi. 10.1007/s00214-003-0559-7
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Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 390, doi. 10.1007/s00214-003-0529-0
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QM/MM connection atoms for the multistate treatment of organic and biological molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 270, doi. 10.1007/s00214-003-0522-7
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Tautomeric conjugate acids of 2-aminopyrroles: effect of substituents, solvation and cosolute.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 223, doi. 10.1007/s00214-003-0508-5
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A study of amino-protecting groups using the polarizable continuum model (PCM).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 231, doi. 10.1007/s00214-003-0514-7
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A molecular dynamics study on Rh<sup>3+</sup> hydration: development and application of a first principles hydrated ion–water interaction potential.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 101, doi. 10.1007/s00214-003-0511-x
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