Search Results - "Braida, Benoît"

Bonding in Heavier Group 14 Zero‐Valent Complexes—A Combined Maximum Probability Domain and Valence Bond Theory Approach by Turek, Jan, Braïda, Benoît, De Proft, Frank

“…The bonding in heavier Group 14 zero‐valent complexes of a general formula L2E (E=Si–Pb; L=phosphine, N‐heterocyclic and acyclic carbene, cyclic tetrylene and…”
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The Nature of Resonance in Allyl Ions and Radical by Linares, Mathieu, Humbel, Stéphane, Braïda, Benoît

“…A recent valence bond scheme based on Lewis structures, the valence bond BOND (VBB) method (BOND: Breathing Orbitals Naturally Delocalized) method (Linares,…”
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Charge‐Shift Bonding: A New and Unique Form of Bonding by Shaik, Sason, Danovich, David, Galbraith, John Morrison, Braïda, Benoît, Wu, Wei, Hiberty, Philippe C.

“…Charge‐shift bonds (CSBs) constitute a new class of bonds different than covalent/polar‐covalent and ionic bonds. Bonding in CSBs does not arise from either…”
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The essential role of charge-shift bonding in hypervalent prototype XeF2 by Braïda, Benoît, Hiberty, Philippe C.

“…Hypervalency in XeF 2 and isoelectronic complexes is generally understood in terms of the Rundle–Pimentel model (which invokes a three-centre/four-electron…”
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Pleading for a Dual Molecular‐Orbital/Valence‐Bond Culture by Hiberty, Philippe C., Braïda, Benoît

“…Electron pairs through the looking glass might well discover that they can show two faces, one delocalized or the other localized, and that both are perfectly…”
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A Novel Valence-Bond-Based Automatic Diabatization Method by Compression by Zhang, Yang, Su, Peifeng, Lasorne, Benjamin, Braïda, Benoît, Wu, Wei

“…A novel valence-bond-based automatic diabatization method by compression, called valence-bond-based compression approach for dibatization (VBCAD), is presented…”
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Valence Bond Alternative Yielding Compact and Accurate Wave Functions for Challenging Excited States. Application to Ozone and Sulfur Dioxide by Braïda, Benoît, Chen, Zhenhua, Wu, Wei, Hiberty, Philippe C

“…A novel state-averaged version of ab initio nonorthogonal valence bond method is described, for the sake of accurate theoretical studies of excited states in…”
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The Quadruple Bonding in C 2 Reproduces the Properties of the Molecule by Shaik, Sason, Danovich, David, Braida, Benoit, Hiberty, Philippe C.

“…Ever since Lewis depicted the triple bond for acetylene, triple bonding has been considered as the highest limit of multiple bonding for main elements. Here we…”
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Revealing a Decisive Role for Secondary Coordination Sphere Nucleophiles on Methane Activation by Anderson, Mary E, Braïda, Benoît, Hiberty, Philippe C, Cundari, Thomas R

“…Density functional theory and ab initio calculations indicate that nucleophiles can significantly reduce enthalpic barriers to methane C–H bond activation…”
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Influence of Water on the Oxidation of Dimethyl Sulfide by the ·OH Radical by Domin, Dominik, Braïda, Benoît, Bergès, Jacqueline

“…Oxidative stress of sulfur-containing biological molecules in aqueous environments may lead to the formation of adduct intermediates that are too short-lived…”
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On the Nature of the Bonding in Coinage Metal Halides by Đorđević, Slađana, Radenković, Slavko, Shaik, Sason, Braïda, Benoît

“…This article analyzes the nature of the chemical bond in coinage metal halides using high-level ab initio Valence Bond (VB) theory. It is shown that these…”
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On the Nature of Blueshifting Hydrogen Bonds by Mo, Yirong, Wang, Changwei, Guan, Liangyu, Braïda, Benoît, Hiberty, Philippe C., Wu, Wei

“…The block‐localized wave function (BLW) method can derive the energetic, geometrical, and spectral changes with the deactivation of electron delocalization,…”
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Structure–Property Relationships for Exciton and Charge Reorganization Energies of Dipolar Organic Semiconductors: A Combined Valence Bond Self-Consistent Field and Time-Dependent Hartree-Fock and DFT Study of Merocyanine Dyes by Brückner, Charlotte, Walter, Christof, Stolte, Matthias, Braïda, Benoît, Meerholz, Klaus, Würthner, Frank, Engels, Bernd

“…We present an analysis of the optoelectronic properties of merocyanine dyes by means of valence bond self-consistent field (VBSCF), time-dependent Hartree-Fock…”
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Comment on “The ‘Inverted Bonds’ Revisited. Analysis of ‘in Silico’ Models and of [1.1.1]Propellane Using Orbital Forces by Braïda, Benoît, Shaik, Sason, Wu, Wei, Hiberty, Philippe C.

“…Inverted bonds: In this Correspondence, the authors comment on the recent paper on inverted bonds in [1.1.1]propellane by Chaquin et al…”
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The Quadruple Bonding in C2 Reproduces the Properties of the Molecule by Shaik, Sason, Danovich, David, Braida, Benoit, Hiberty, Philippe C.

“…Ever since Lewis depicted the triple bond for acetylene, triple bonding has been considered as the highest limit of multiple bonding for main elements. Here we…”
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Ozone and Other 1,3-Dipoles: Toward a Quantitative Measure of Diradical Character by Braïda, Benoît, Galembeck, Sérgio E, Hiberty, Philippe C

“…Ozone and its sulfur-substituted isomers are studied by means of the Breathing Orbital Valence Bond ab initio method, with the objective of estimating their…”
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Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories by Zhang, Huaiyu, Danovich, David, Wu, Wei, Braïda, Benoît, Hiberty, Philippe C, Shaik, Sason

“…The charge-shift bonding (CSB) concept was originally discovered through valence bond (VB) calculations. Later, CSB was found to have signatures in…”
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Valence Bond and Molecular Orbital: Two Powerful Theories that Nicely Complement One Another by Galbraith, John Morrison, Shaik, Sason, Danovich, David, Braïda, Benoît, Wu, Wei, Hiberty, Philippe, Cooper, David L, Karadakov, Peter B, Dunning, Thom H

“…Introductory chemistry textbooks often present valence bond (VB) theory as useful, but incorrect and inferior to molecular orbital (MO) theory, citing the…”
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A Clear Correlation between the Diradical Character of 1,3-Dipoles and Their Reactivity toward Ethylene or Acetylene by Braida, Benoit, Walter, Christof, Engels, Bernd, Hiberty, Philippe C

“…A series of nine 1,3-dipoles, belonging to the families of diazonium betaines, nitrilium betaines, and azomethine betaines, has been studied by means of the…”
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The V state of ethylene: valence bond theory takes up the challenge by Wu, Wei, Zhang, Huaiyu, Braïda, Benoît, Shaik, Sason, Hiberty, Philippe C.

“…The ground state and first singlet excited state of ethylene, so-called N and V states, respectively, are studied by means of modern valence bond methods. It…”
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