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.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 385, doi. 10.1007/s00214-008-0416-9

By:

Quiñonero, David;
Frontera, Antonio;
Escudero, Daniel;
Ballester, Pablo;
Costa, Antoni;
Deyà, Pere M.

Publication type:

Article

Evaluation of translational friction coefficients of micro-sized spherical probes in nematic liquid crystals.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 591, doi. 10.1007/s00214-007-0406-3

By:

Polimeno, Antonino;
Carlotto, Silvia

Publication type:

Article

Ab initio characterization of XH3 (X=N, P). I. Ammonia, phosphine and their related ions and radicals: structure and thermochemistry.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 325, doi. 10.1007/s00214-008-0436-5

By:

Puzzarini, Cristina

Publication type:

Article

Theoretical investigation of the catalytic mechanism of the protein arginine deiminase 4 enzyme.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 459, doi. 10.1007/s00214-008-0433-8

By:

Leopoldini, M.;
Marino, T.;
Toscano, M.

Publication type:

Article

Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 557, doi. 10.1007/s00214-008-0434-7

By:

Pedone, Alfonso;
Malavasi, Gianluca;
Cormack, Alastair N.;
Segre, Ulderico;
Menziani, M. Cristina

Publication type:

Article

On the properties of natural orbitals for chemical valence.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 337, doi. 10.1007/s00214-008-0428-5

By:

Radoń, Mariusz

Publication type:

Article

Interaction of uranyl ion with few molecules of water: thought (computational) scenarios with hydrogen bonding motif.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 421, doi. 10.1007/s00214-008-0417-8

By:

Antonchenko, Victor Ya.;
Kryachko, Eugene S.

Publication type:

Article

A theoretical investigation on the interaction of a new gene vector with DNA.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 507, doi. 10.1007/s00214-008-0426-7

By:

Petit, Laurence;
Joubert, Laurent;
Tranchant, Isabelle;
Herscovici, Jean;
Adamo, Carlo

Publication type:

Article

Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 515, doi. 10.1007/s00214-008-0430-y

By:

Chen, Shi-Lu;
Fang, Wei-Hai;
Himo, Fahmi

Publication type:

Article

Quantitative derivation of the bijective link between molecular data and UV–visible absorption spectra for diluted molecules: guidelines for non specialists.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 363, doi. 10.1007/s00214-008-0411-1

By:

Fortrie, Rémy;
Chermette, Henry

Publication type:

Article

Analysis of the metal–ligand bonds in [Mo(X)(NH2)3] (X = P, N, PO, and NO), [Mo(CO)5(NO)]+, and [Mo(CO)5(PO)]+.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 351, doi. 10.1007/s00214-008-0435-6

By:

Caramori, Giovanni F.;
Frenking, Gernot

Publication type:

Article

Computational methods applied to the discovery of stem cell factor ligands.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 523, doi. 10.1007/s00214-008-0431-x

By:

Alcaro, Stefano;
Gontrani, Lorenzo;
Incani, Ottaviano;
Ortuso, Francesco

Publication type:

Article

Electric field response of molecular reactivity descriptors: a case study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 375, doi. 10.1007/s00214-008-0437-4

By:

Kar, Rahul;
Pal, Sourav

Publication type:

Article

The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 491, doi. 10.1007/s00214-007-0404-5

By:

Improta, Roberto;
Barone, Vincenzo

Publication type:

Article

Zn7Cu6: a magic cluster of brass?

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 583, doi. 10.1007/s00214-008-0413-z

By:

Botticelli, Jessica;
Fournier, René;
Zhang, Min

Publication type:

Article

Proton catalyzed hydrolytic deamination of cytosine: a computational study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 429, doi. 10.1007/s00214-008-0418-7

By:

Labet, V.;
Grand, A.;
Morell, C.;
Cadet, J.;
Eriksson, L. A.

Publication type:

Article

Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 565, doi. 10.1007/s00214-008-0423-x

By:

Roldán, Alberto;
Viñes, Francesc;
Illas, Francesc;
Ricart, Josep Manel;
Neyman, Konstantin M.

Publication type:

Article

On the TD-DFT UV/vis spectra accuracy: the azoalkanes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 405, doi. 10.1007/s00214-008-0424-9

By:

Jacquemin, Denis;
Perpète, Eric A.;
Ciofini, Ilaria;
Adamo, Carlo

Publication type:

Article

Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 437, doi. 10.1007/s00214-008-0420-0

By:

Schinzel, Sandra;
Müller, Robert;
Kaupp, Martin

Publication type:

Article

Competition between Bailar and Ray-Dutt paths in conformational interconversion of tris-chelated complexes: a DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 447, doi. 10.1007/s00214-008-0421-z

By:

Amati, Mario;
Lelj, Francesco

Publication type:

Article

Ab initio modeling of TiO2 nanosheets.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 551, doi. 10.1007/s00214-008-0425-8

By:

Vittadini, Andrea;
Casarin, Maurizio

Publication type:

Article

An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 341, doi. 10.1007/s00214-008-0427-6

By:

Polo, Victor;
Gonzalez-Navarrete, Patricio;
Silvi, Bernard;
Andres, Juan

Publication type:

Article

Theoretical study of the gas-phase ethane C–H and C–C bonds activation by bare niobium cation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 395, doi. 10.1007/s00214-008-0422-y

By:

Michelini, M. C.;
Rivalta, I.;
Sicilia, E.

Publication type:

Article

Ligand binding properties of cobalamins.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 411, doi. 10.1007/s00214-008-0429-4

By:

Rutkowska-Zbik, Dorota;
Witko, Malgorzata;
Stochel, Grazyna

Publication type:

Article

Protein–protein recognition: a computational mutagenesis study of the MDM2–P53 complex.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 533, doi. 10.1007/s00214-008-0432-9

By:

Moreira, Irina S.;
Fernandes, Pedro A.;
Ramos, Maria J.

Publication type:

Article

On the nature of the interaction between H2 and metal-organic frameworks.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 543, doi. 10.1007/s00214-008-0439-2

By:

Kuc, Agnieszka;
Heine, Thomas;
Seifert, Gotthard;
Duarte, Hélio A.

Publication type:

Article

Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 479, doi. 10.1007/s00214-008-0440-9

By:

Zhu, Rui;
Janetzko, Florian;
Zhang, Yue;
van Duin, Adri C. T.;
Goddard, William A.;
Salahub, Dennis R.

Publication type:

Article

Theoretical study of the biologically important dioxo diiron diamond core structures.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 467, doi. 10.1007/s00214-008-0438-3

By:

Pérez, Lisa M.;
Webster, Charles Edwin;
Low, Arthur A.;
Hall, Michael B.

Publication type:

Article

The 60th Birthday of Nino Russo.

Published in:

2008

By:

Barone, V.;
Marino, T.;
Michelini, M. C.;
Sicilia, E.;
Toscano, M.

Publication type:

Biography

Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 499, doi. 10.1007/s00214-008-0445-4

By:

Brancato, Giuseppe;
Rega, Nadia;
Causà, Mauro;
Barone, Vincenzo

Publication type:

Article

Adsorption of transition metal atoms on the NiO(100) surface and on NiO/Ag(100) thin films.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 575, doi. 10.1007/s00214-008-0412-0

By:

Cinquini, Fabrizio;
Giordano, Livia;
Pacchioni, Gianfranco

Publication type:

Article

Works matching IS 1432881X AND DT 2008 AND VI 120 AND IP 4-6

MP2 Study of synergistic effects between X–H/π (X = C,N,O) and π–π interactions.

Evaluation of translational friction coefficients of micro-sized spherical probes in nematic liquid crystals.

Ab initio characterization of XH<sub>3</sub> (X=N, P). I. Ammonia, phosphine and their related ions and radicals: structure and thermochemistry.

Theoretical investigation of the catalytic mechanism of the protein arginine deiminase 4 enzyme.

Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques.

On the properties of natural orbitals for chemical valence.

Interaction of uranyl ion with few molecules of water: thought (computational) scenarios with hydrogen bonding motif.

A theoretical investigation on the interaction of a new gene vector with DNA.

Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase.

Quantitative derivation of the bijective link between molecular data and UV–visible absorption spectra for diluted molecules: guidelines for non specialists.

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>.

Computational methods applied to the discovery of stem cell factor ligands.

Electric field response of molecular reactivity descriptors: a case study.

The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations.

Zn<sub>7</sub>Cu<sub>6</sub>: a magic cluster of brass?

Proton catalyzed hydrolytic deamination of cytosine: a computational study.

Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk.

On the TD-DFT UV/vis spectra accuracy: the azoalkanes.

Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods.

Competition between Bailar and Ray-Dutt paths in conformational interconversion of tris-chelated complexes: a DFT study.

Ab initio modeling of TiO<sub>2</sub> nanosheets.

An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity S<sub>N</sub>2 reactions.

Theoretical study of the gas-phase ethane C–H and C–C bonds activation by bare niobium cation.

Ligand binding properties of cobalamins.

Protein–protein recognition: a computational mutagenesis study of the MDM2–P53 complex.

On the nature of the interaction between H<sub>2</sub> and metal-organic frameworks.

Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations.

Theoretical study of the biologically important dioxo diiron diamond core structures.

The 60th Birthday of Nino Russo.

Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach.

Adsorption of transition metal atoms on the NiO(100) surface and on NiO/Ag(100) thin films.