Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 7

Results: 27

In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2779, doi. 10.1007/s00894-012-1637-3

By:

Echegaray, Eleonora;
Cárdenas, Carlos;
Rabi, Sandra;
Rabi, Nataly;
Lee, Sungmin;
Zadeh, Farnaz;
Toro-Labbe, Alejandro;
Anderson, James;
Ayers, Paul

Publication type:

Article

Modulating weak intramolecular interactions through the formation of beryllium bonds: complexes between squaric acid and BeH.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2759, doi. 10.1007/s00894-012-1603-0

By:

Montero-Campillo, M.;
Lamsabhi, Al;
Mó, Otilia;
Yáñez, Manuel

Publication type:

Article

Summer talks in Santiago III - the Politzer Conference.

Published in:

2013

By:

Toro-Labbé, Alejandro;
Murray, Jane

Publication type:

Editorial

Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2845, doi. 10.1007/s00894-012-1694-7

By:

Méndez-Hernández, Dalvin;
Tarakeshwar, Pilarisetty;
Gust, Devens;
Moore, Thomas;
Moore, Ana;
Mujica, Vladimiro

Publication type:

Article

A molecular dynamics study on sI hydrogen hydrate.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2785, doi. 10.1007/s00894-012-1625-7

By:

Mondal, S.;
Ghosh, S.;
Chattaraj, P.

Publication type:

Article

Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2879, doi. 10.1007/s00894-012-1727-2

By:

Riley, Kevin;
Řezáč, Jan;
Hobza, Pavel

Publication type:

Article

Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2773, doi. 10.1007/s00894-012-1623-9

By:

Martínez de la Hoz, Julibeth;
Balbuena, Perla

Publication type:

Article

Description of local and global shape properties of protein helices.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2901, doi. 10.1007/s00894-013-1819-7

By:

Guo, Zhanyong;
Kraka, Elfi;
Cremer, Dieter

Publication type:

Article

Computational study on C−Hπ interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2855, doi. 10.1007/s00894-012-1729-0

By:

Dinadayalane, Tandabany;
Paytakov, Guvanchmyrat;
Leszczynski, Jerzy

Publication type:

Article

ETS-NOCV description of σ-hole bonding.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2747, doi. 10.1007/s00894-012-1591-0

By:

Dyduch, Karol;
Mitoraj, Mariusz;
Michalak, Artur

Publication type:

Article

An intermediate level of approximation for computing the dual descriptor.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2811, doi. 10.1007/s00894-012-1599-5

By:

Martínez-Araya, Jorge

Publication type:

Article

Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2885, doi. 10.1007/s00894-012-1706-7

By:

Cerón, María;
Herrera, Barbara;
Araya, Paulo;
Gracia, Francisco;
Toro-Labbé, Alejandro

Publication type:

Article

Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2821, doi. 10.1007/s00894-012-1663-1

By:

Molt, Robert;
Bazanté, Alexandre;
Watson, Thomas;
Bartlett, Rodney

Publication type:

Article

Assessing modern GGA functionals for solids.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2791, doi. 10.1007/s00894-012-1646-2

By:

Labat, Frédéric;
Brémond, Eric;
Cortona, Pietro;
Adamo, Carlo

Publication type:

Article

Relating normal vibrational modes to local vibrational modes: benzene and naphthalene.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2865, doi. 10.1007/s00894-012-1697-4

By:

Zou, Wenli;
Kalescky, Robert;
Kraka, Elfi;
Cremer, Dieter

Publication type:

Article

The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2825, doi. 10.1007/s00894-012-1693-8

By:

Murray, Jane;
Shields, Zenaida;
Lane, Pat;
Macaveiu, Laura;
Bulat, Felipe

Publication type:

Article

The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2767, doi. 10.1007/s00894-012-1608-8

By:

Ayers, Paul

Publication type:

Article

Theoretical description of the magnetic properties of μ-hydroxo bridged trinuclear copper(II) complexes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2835, doi. 10.1007/s00894-012-1696-5

By:

Cañon-Mancisidor, Walter;
Spodine, Evgenia;
Paredes-Garcia, Veronica;
Venegas-Yazigi, Diego

Publication type:

Article

Assessment of the photosensitization properties of cationic porphyrins in interaction with DNA nucleotide pairs.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2913, doi. 10.1007/s00894-013-1822-z

By:

Cárdenas-Jirón, Gloria;
Cortez, Luis

Publication type:

Article

On the exponential model for energy with respect to number of electrons.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2849, doi. 10.1007/s00894-012-1708-5

By:

Fuentealba, Patricio;
Cárdenas, Carlos

Publication type:

Article

Is hyper-hardness more chemically relevant than expected?

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2893, doi. 10.1007/s00894-013-1778-z

By:

Morell, Christophe;
Grand, André;
Toro-Labbé, Alejandro;
Chermette, Henry

Publication type:

Article

Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2715, doi. 10.1007/s00894-012-1520-2

By:

Martínez-Araya, Jorge

Publication type:

Article

Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies ... or a hype for materials scientists?

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2699, doi. 10.1007/s00894-012-1517-x

By:

Deleuze, Michael;
Huzak, Matija;
Hajgató, Balázs

Publication type:

Article

Computational design of a CNT carrier for a high affinity bispecific anti-HER2 antibody based on trastuzumab and pertuzumab Fabs.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2797, doi. 10.1007/s00894-012-1638-2

By:

Salazar-Salinas, Karim;
Kubli-Garfias, Carlos;
Seminario, Jorge

Publication type:

Article

Fine structure in the transition region: reaction force analyses of water-assisted proton transfers.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2689, doi. 10.1007/s00894-012-1475-3

By:

Yepes, Diana;
Murray, Jane;
Santos, Juan;
Toro-Labbé, Alejandro;
Politzer, Peter;
Jaque, Pablo

Publication type:

Article

Trends in σ-hole strengths and interactions of FMX molecules (M = C, Si, Ge and X = F, Cl, Br, I).

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2739, doi. 10.1007/s00894-012-1571-4

By:

Bundhun, Ashwini;
Ramasami, Ponnadurai;
Murray, Jane;
Politzer, Peter

Publication type:

Article

Bis(heptalene) 'submarine' metal dimer sandwich compounds (CH)M (M = Ti, V, Cr, Mn, Fe, Co, Ni).

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2723, doi. 10.1007/s00894-012-1540-y

By:

Li, Huidong;
Feng, Hao;
Sun, Weiguo;
Fan, Qunchao;
Xie, Yaoming;
King, R.;
Schaefer, Henry

Publication type:

Article