Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 1

Results: 38

Rehybridization as a general mechanism for maximizing chemical and supramolecular bonding and a driving force for chemical reactions.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 373, doi. 10.1002/jcc.20524

By:

Alabugin, Igor V.;
Manoharan, Mariappan

Publication type:

Article

The existence of secondary orbital interactions.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 344, doi. 10.1002/jcc.20532

By:

Wannere, Chaitanya S.;
Paul, Ankan;
Herges, Rainer;
Houk, K. N.;
Schaefer III, Henry F.;
Von Ragué Schleyer, Paul

Publication type:

Article

The Lewis legacy: The chemical bond—A territory and heartland of chemistry.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 51, doi. 10.1002/jcc.20517

By:

Shaik, Sason

Publication type:

Article

Diffuse functions in natural bond orbital analysis.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 269, doi. 10.1002/jcc.20519

By:

Goodman, Lionel;
Sauers, Ronald R.

Publication type:

Article

Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holes.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 109, doi. 10.1002/jcc.20465

By:

Ponec, Robert;
Chaves, Joaquin

Publication type:

Article

QTAIM n-center delocalization indices as descriptors of aromaticity in mono and poly heterocycles.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 127, doi. 10.1002/jcc.20468

By:

Mandado, Marcos;
González-Moa, María J.;
Mosquera, Ricardo A.

Publication type:

Article

Chemical fragments in real space: Definitions, properties, and energetic decompositions.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 161, doi. 10.1002/jcc.20469

By:

Pendás, A. Martín;
Blanco, M. A.;
Francisco, E.

Publication type:

Article

What I like about Hückel theory.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 25, doi. 10.1002/jcc.20470

By:

Kutzelnigg, Werner

Publication type:

Article

Electronic structure of CO—An exercise in modern chemical bonding theory.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 117, doi. 10.1002/jcc.20477

By:

Frenking, Gernot;
Loschen, Christoph;
Krapp, Andreas;
Fau, Stefan;
Strauss, Steven H.

Publication type:

Article

A survey of recent developments in ab initio valence bond theory.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 137, doi. 10.1002/jcc.20478

By:

Hiberty, Philippe C.;
Shaik, Sason

Publication type:

Article

A valence bond study of the dioxygen molecule.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 185, doi. 10.1002/jcc.20490

By:

Peifeng Su;
Lingchun Song;
Wei Wu;
Hiberty, Philippe C.;
Shaik, Sason

Publication type:

Article

Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 152, doi. 10.1002/jcc.20491

By:

Bultinck, Patrick;
Ponec, Robert;
Carbo-Dorca, Ramon

Publication type:

Article

Valence and extra-valence orbitals in main group and transition metal bonding.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 198, doi. 10.1002/jcc.20492

By:

Landis, C. R.;
Weinhold, F.

Publication type:

Article

In between worlds: G.N. Lewis, the shared pair bond and its multifarious contexts.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 62, doi. 10.1002/jcc.20493

By:

Simões, Ana

Publication type:

Article

Bond order and valence indices: A personal account.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 204, doi. 10.1002/jcc.20494

By:

Mayer, I.

Publication type:

Article

Pair interaction energy decomposition analysis.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 222, doi. 10.1002/jcc.20496

By:

Fedorov, Dmitri G.;
Kitaura, Kazuo

Publication type:

Article

σ and π contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 302, doi. 10.1002/jcc.20548

By:

Heine, Thomas;
Islas, Rafael;
Merino, Gabriel

Publication type:

Article

Towards design of the smallest planar tetracoordinate carbon and boron systems.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 335, doi. 10.1002/jcc.20552

By:

Sateesh, B.;
Reddy, A. Srinivas;
Sastry, G. Narahari

Publication type:

Article

Comprehensive analysis of chemical bonding in boron clusters.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 251, doi. 10.1002/jcc.20518

By:

Zubarev, Dmitry Yu;
Boldyrev, Alexander I.

Publication type:

Article

Chemical bonding: From Lewis to atoms in molecules.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 4, doi. 10.1002/jcc.20528

By:

Bader, R. F. W.;
Hernández-Trujillo, J.;
Cortés-Guzmán, F.

Publication type:

Article

Valence bond theory for chemical dynamics.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 73, doi. 10.1002/jcc.20529

By:

Truhlar, Donald G.

Publication type:

Article

Unicorns in the world of chemical bonding models.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 15, doi. 10.1002/jcc.20543

By:

Frenking, Gernot;
Krapp, Andreas

Publication type:

Article

How resonance assists hydrogen bonding interactions: An energy decomposition analysis.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 455, doi. 10.1002/jcc.20523

By:

Beck, John Frederick;
Yirong Mo

Publication type:

Article

Foreword.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 1, doi. 10.1002/jcc.20544

By:

Frenking, Gernot;
Shaik, Sason

Publication type:

Article

Gilbert N. Lewis and the chemical bond: The electron pair and the octet rule from 1916 to the present day.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 87, doi. 10.1002/jcc.20545

By:

Gillespie, R. J.;
Robinson, E. A.

Publication type:

Article

Bond electron pair: Its relevance and analysis from the quantum chemistry point of view.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 35, doi. 10.1002/jcc.20546

By:

Malrieu, Jean-Paul;
Guihéry, Nathalie;
Calzado, Carmen Jiménez;
Angeli, Celestino

Publication type:

Article

Working tools for theoretical chemistry: Polanyi, eyring, and debates over the “semiempirical method”.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 98, doi. 10.1002/jcc.20527

By:

Nye, Mary Jo

Publication type:

Article

Covalent versus ionic bonding in alkalimetal fluoride oligomers.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 238, doi. 10.1002/jcc.20547

By:

Bickelhaupt, F. M.;
Solá, M.;
Guerra, C. Fonseca

Publication type:

Article

Electronic structure and bonding studies on triple-decker sandwich complexes with a P6 middle ring.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 310, doi. 10.1002/jcc.20521

By:

Rani, Dandamudi Usha;
Prasad, Dasari L. V. K.;
Nixon, John F.;
Jemmis, Eluvathingal D.

Publication type:

Article

The origin of the two-electron/four-centers C&bond;C bond in π-TCNE22- dimers: Electrostatic or dispersion?

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 326, doi. 10.1002/jcc.20525

By:

García-Yoldi, Iñigo;
Mota, Fernando;
Novoa, Juan J.

Publication type:

Article

Atom–atom partitioning of total (super)molecular energy: The hidden terms of classical force fields.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 292, doi. 10.1002/jcc.20530

By:

Rafat, M.;
Popelier, P. L. A.

Publication type:

Article

Recent advances in planar tetracoordinate carbon chemistry.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 362, doi. 10.1002/jcc.20515

By:

Merino, Gabriel;
Méndez-Rojas, Miguel A.;
Vela, Alberto;
Heine, Thomas

Publication type:

Article

Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 276, doi. 10.1002/jcc.20520

By:

Slipchenko, Lyudmila V.;
Gordon, Mark S.

Publication type:

Article

Maximum probability domains from Quantum Monte Carlo calculations.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 442, doi. 10.1002/jcc.20526

By:

Scemama, Anthony;
Caffarel, Michel;
Savin, Andreas

Publication type:

Article

Toward a physical understanding of electron-sharing two-center bonds. I. General aspects.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 411, doi. 10.1002/jcc.20531

By:

Bitter, T.;
Ruedenberg, K.;
Schwarz, W. H. E.

Publication type:

Article

Electronic reorganization: Origin of sigma trans promotion effect.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 423, doi. 10.1002/jcc.20551

By:

Khoroshun, Dmitry V.;
Musaev, Djamaladdin G.;
Morokuma, Keiji

Publication type:

Article

Why does electron sharing lead to covalent bonding? A variational analysis.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 391, doi. 10.1002/jcc.20553

By:

Ruedenberg, Klaus;
Schmidt, Michael W.

Publication type:

Article

The role of radial nodes of atomic orbitals for chemical bonding and the periodic table.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 320, doi. 10.1002/jcc.20522

By:

Kaupp, Martin

Publication type:

Article

Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 1

Rehybridization as a general mechanism for maximizing chemical and supramolecular bonding and a driving force for chemical reactions.

The existence of secondary orbital interactions.

The Lewis legacy: The chemical bond—A territory and heartland of chemistry.

Diffuse functions in natural bond orbital analysis.

Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holes.

QTAIM n-center delocalization indices as descriptors of aromaticity in mono and poly heterocycles.

Chemical fragments in real space: Definitions, properties, and energetic decompositions.

What I like about Hückel theory.

Electronic structure of CO—An exercise in modern chemical bonding theory.

A survey of recent developments in ab initio valence bond theory.

A valence bond study of the dioxygen molecule.

Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach.

Valence and extra-valence orbitals in main group and transition metal bonding.

In between worlds: G.N. Lewis, the shared pair bond and its multifarious contexts.

Bond order and valence indices: A personal account.

Pair interaction energy decomposition analysis.

σ and π contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules.

Towards design of the smallest planar tetracoordinate carbon and boron systems.

Comprehensive analysis of chemical bonding in boron clusters.

Chemical bonding: From Lewis to atoms in molecules.

Valence bond theory for chemical dynamics.

Unicorns in the world of chemical bonding models.

How resonance assists hydrogen bonding interactions: An energy decomposition analysis.

Foreword.

Gilbert N. Lewis and the chemical bond: The electron pair and the octet rule from 1916 to the present day.

Bond electron pair: Its relevance and analysis from the quantum chemistry point of view.

Working tools for theoretical chemistry: Polanyi, eyring, and debates over the “semiempirical method”.

Covalent versus ionic bonding in alkalimetal fluoride oligomers.

Electronic structure and bonding studies on triple-decker sandwich complexes with a P<sub>6</sub> middle ring.

The origin of the two-electron/four-centers C&bond;C bond in π-TCNE<sub>2</sub><sup>2</sup><sup>-</sup> dimers: Electrostatic or dispersion?

Atom–atom partitioning of total (super)molecular energy: The hidden terms of classical force fields.

Recent advances in planar tetracoordinate carbon chemistry.

Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer.

Maximum probability domains from Quantum Monte Carlo calculations.

Toward a physical understanding of electron-sharing two-center bonds. I. General aspects.

Electronic reorganization: Origin of sigma trans promotion effect.

Why does electron sharing lead to covalent bonding? A variational analysis.

The role of radial nodes of atomic orbitals for chemical bonding and the periodic table.