Publications related to Bond-dissociation energy

Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Berend Smit

Using density functional theory, we systematically compute and investigate the binding enthalpies of 14 different small molecules in a series of isostructural metalorganic frameworks, M-MOF-74, with M = Mg, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn. The small ...

American Chemical Society2015

CO2 conversion to isocyanate via multiple N–Si bond cleavage at a bulky uranium(III) complex

Marinella Mazzanti, Lucile Sylvie Danielle Chatelain

The reaction of the sterically saturated uranium(III) tetrasilylamido complex [K(18c6)][U(N(SiMe3)(2))(4)] with CO2 leads to CO2 insertion into the U-N bond affording the stable U(IV) isocyanate complex [K(18c6)]U(N(SiMe3)(2))(3)(NCO)(2) that was crys ...

Royal Society of Chemistry2015

Strain-Promoted C-C Bond Cleavages of Cyclobutanes

Laetitia Marie Mélanie Souillart

The catalytic activation of carbon-carbon single bonds is a major challenge in organometallic chemistry, since the lack of prefunctionalization steps opens the way to new, economically and ecologically attractive reaction pathways. Strained ring substrates ...

EPFL2015

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The adopted scheme offers ...

American Institute of Physics2015

Critical Factors Driving the High Volumetric Uptake of Methane in Cu-3(btc)(2)

Berend Smit

A thorough experimental and computational study has been carried out to elucidate the mechanistic reasons for the high volumetric uptake of methane in the metal-organic framework Cu-3(btc)(2) (btc(3-) = 1,3,5-benzenetricarboxylate; HKUST-1). Methane adsorp ...

American Chemical Society2015

Influence of Elemental Iodine on Imidazolium-Based Ionic Liquids: Solution and Solid-State Effects

Paul Joseph Dyson, Rosario Scopelliti, Zhaofu Fei, Felix Daniel Bobbink, Emilia Paunescu

Ionic liquids doped with I-2, usually resulting in the formation of polyiodide anions, are extensively used as electrolytes and in iodination reactions. Herein, NMR spectroscopy and single-crystal X-ray diffraction were used to rationalize the structures o ...

2015

Electron scattering, charge order, and pseudogap physics in La1.6-xNd0.4SrxCuO4: An angle-resolved photoemission spectroscopy study

Marco Grioni, Joël Mesot, Johan Juul Chang, Martin Mansson, Elia Razzoli, Sara Fatale, Claudia Giuseppina Fatuzzo

We report an angle-resolved photoemission study of the charge stripe ordered La1.6-xNd0.4SrxCuO4 (Nd-LSCO) system. A comparative and quantitative line-shape analysis is presented as the system evolves from the overdoped regime into the charge ordered phase ...

Amer Physical Soc2015

Tension Chord Model Modification for Uniaxial Unloading and Reloading in Elastic and Plastic States

Thomas Keller, Robert Koppitz

The bond properties between concrete and steel reinforcement influence structural stiffness and deformation behavior as a result of tension stiffening. In specific cases, the load-bearing capacity of engineering structures depends on the deformation behavi ...

Asce-Amer Soc Civil Engineers2014

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Bond-dissociation energy

Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

CO2 conversion to isocyanate via multiple N–Si bond cleavage at a bulky uranium(III) complex

Strain-Promoted C-C Bond Cleavages of Cyclobutanes

State-Resolved Methane Dissociation on Pt(111) Studied by Reflection Absorption Infrared Spectroscopy

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

Critical Factors Driving the High Volumetric Uptake of Methane in Cu-3(btc)(2)

Influence of Elemental Iodine on Imidazolium-Based Ionic Liquids: Solution and Solid-State Effects

Electron scattering, charge order, and pseudogap physics in La1.6-xNd0.4SrxCuO4: An angle-resolved photoemission spectroscopy study

Tension Chord Model Modification for Uniaxial Unloading and Reloading in Elastic and Plastic States

Asymmetric Rhodium(I)-Catalyzed C-C Activations with Zwitterionic Bis-phospholane Ligands

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CO2 conversion to isocyanate via multiple N–Si bond cleavage at a bulky uranium(III) complex

Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Critical Factors Driving the High Volumetric Uptake of Methane in Cu-3(btc)(2)

Electron scattering, charge order, and pseudogap physics in La1.6-xNd0.4SrxCuO4: An angle-resolved photoemission spectroscopy study

Asymmetric Rhodium(I)-Catalyzed C-C Activations with Zwitterionic Bis-phospholane Ligands

Strain-Promoted C-C Bond Cleavages of Cyclobutanes

State-Resolved Methane Dissociation on Pt(111) Studied by Reflection Absorption Infrared Spectroscopy

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

Influence of Elemental Iodine on Imidazolium-Based Ionic Liquids: Solution and Solid-State Effects

Tension Chord Model Modification for Uniaxial Unloading and Reloading in Elastic and Plastic States