Antibonding molecular orbital

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Related publications (29)

Fe N-Heterocyclic Carbene Complexes as Promising Photosensitizers

Yizhu Liu

The photophysics and photochemistry of transition metal complexes (TMCs) has long been a hot field of interdisciplinary research. Rich metal-based redox processes, together with a high variety in electronic configurations and excited-state dynamics, have r ...

Amer Chemical Soc2016

Prediction of transformation products during ozonation of micropollutant-containing waters : kinetics and mechanisms

Minju Lee

Ozonation, which is widely used for drinking water disinfection, has recently been applied to mitigate potentially harmful effects of micropollutants (e.g., pharmaceuticals, personal care products, pesticides, etc.) present in municipal wastewater effluent ...

EPFL2016

Local electronic properties and adsorption conformations of molecular nanostructures at surfaces

Ivan Pentegov

Nanoscale science is an emerging field of our time and opens a broad horizon for applications in almost every area of human activity, from medicine to energy storage. As usual, there are numerous challenges in the way of progress, which slow down the devel ...

EPFL2015

Development of prediction models for the reactivity of organic compounds with ozone in aqueous solution by quantum chemical calculations: Role of delocalized and localized molecular orbitals

Urs von Gunten, Minju Lee, Jeremy Samuel Arey, Saskia Gisela Zimmermann-Steffens, Kathrin Fenner

Second-order rate constants (k(O3)) for the reaction of ozone with micropollutants are essential parameters for the assessment of micropollutant elimination efficiency during ozonation in water and wastewater treatment. Prediction models for k(O3) were dev ...

Amer Chemical Soc2015

CDW and Similarity of the Mott Insulator-to-Metal Transition in Cuprates with the Gas-to-Liquid-Liquid Transition in Supercooled Water

Davide Innocenti

New advances in X-ray diffraction, extended X-ray absorption fine structure (EXAFS), and X-ray absorption near edge structure (XANES) using synchrotron radiation have now provided compelling evidence for a short-range charge density wave phase (CDW) called ...

Springer2015

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

Nicola Marzari, Matteo Cococcioni, Andrea Ferretti

Energy functionals which depend explicitly on orbital densities, rather than on the total charge density, appear when applying self-interaction corrections to density-functional theory; this is, e.g., the case for Perdew-Zunger and Koopmans-compliant funct ...

Amer Physical Soc2014

Re and Br X-ray Absorption Near-Edge Structure Study of the Ground and Excited States of [ReBr(CO)(3)(bpy)] Interpreted by DFT and TD-DFT Calculations

Amal El Nahhas, Renske Marjan van der Veen

X-ray absorption spectra of fac-[ReBr(CO)(3)(bpy)] near the Re L-3- and Br K-edges were measured in a steady-state mode as well as time-resolved at 630 ps after 355 nm laser pulse excitation. Relativistic spin-orbit time-dependent density functional theory ...

American Chemical Society2013

Antibonding ground state in photonic crystal molecules

Laurent Balet, Massimo Gurioli

We employ a far-field analysis of the angular emission pattern to experimentally assess the symmetry of localized modes in coupled photonic-crystal cavities. We demonstrate that the spatial distribution of localized modes in photonic-crystal nanocavities m ...

2012

Bonding and Charge Transfer in Metal-Organic Coordination Networks on Au(111) with Strong Acceptor Molecules

Klaus Kern, Sebastian Stepanow, Alexander Langner, Nan Jiang

The geometric and electronic structure of two structurally similar metal organic networks grown on the Au(111) surface is investigated by scanning tunnelling microscopy (STM) and spectroscopy (STS) combined with density functional theory (DFT) calculations ...

Amer Chemical Soc2012

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