Concept

Octet rule

Related publications (30)

Exploration of zeroth-order Wavefunctions and Energies for Intramolecular Symmetry-Adapted Perturbation Theory

Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter-and intramolecular interactions is essential n ...

Amer Inst Physics2014

Modern computational approaches for quantifying inter- and intramolecular interactions

Jérôme Florian Gonthier

This thesis introduces modern computational approaches for quantifying and analyzing both intra- and intermolecular interactions. An original formalism to quantify intramolecular interactions ab initio is first introduced. Inspired from intermolecular Symm ...

EPFL2013

Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

The energy levels of the As-As dimer defect at GaAs/oxide interfaces are accurately determined within a hybrid functional scheme and aligned with respect to the GaAs band gap. An As-As dimer is constructed at a model interface between GaAs and kappa-Al2O3, ...

American Institute of Physics2013

Multicomponent Assembly of Boronic Acid-Based Macrocycles, Cages, and Polymers

Burçak Içli

This work describes the synthesis and characterization of boronic acid-based supramolecular structures. Different reversible interactions such as boronate ester formation, imine condensation and dative B–N bond formation are used to assemble macrocycles, c ...

EPFL2012

Structure-Correlation Principles Connecting Ground State Properties and Reaction Barrier Heights for the Cope Rearrangement of Semibullvalenes

Matthew Wodrich, Daniel Filipe Dos Santos Alves Jana

A direct relationship exists between the properties of substituted semibullvalenes and their Cope rearrangement activation barrier. This unique correlation not only enables the determination of kinetic data from ground state information, but also provides ...

American Chemical Society2012

Spectroscopy on Rydberg states of sodium atoms on the surface of helium nanodroplets

Marcel Drabbels, Evgeniy Loginov

One- and two-photon excitation spectra of sodium atoms on the surface of helium droplets are reported. The spectra are recorded by monitoring the photoionization yield of desorbed atoms as function of excitation frequency. The excitation spectra involving ...

American Chemical Society2011

IR spectroscopy of isolated metal-organic complexes of biocatalytic interest: Evidence for coordination number four for Zn2+(imidazole)(4)

Ulrich Lorenz

The characterization of the interactions of Zn2+ ions with imidazole ligands is vital for understanding the function of a plethora of zinc enzymes at the molecular level. The infrared multiple photon dissociation (IRMPD) spectrum of mass selected Zn2+(imid ...

2011

Koopmans' condition for density-functional theory

Nicola Marzari, Matteo Cococcioni, Andrea Ferretti

In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors that pervade many ...

2010

Modulation of the unpaired spin localization in Pentavalent Uranyl Complexes

Marinella Mazzanti

The electronic structure of various complexes of pentavalent uranyl species, namely UO2 +, is described, using DFT methods, with the aim of understanding how the structure of the ligands may influence the localisation of the unpaired 5f electron of uranium ...

2010

Survey Propagation Inspired Algorithms for Satisfiability

Nicolas Macris, Shrinivas Kudekar

In this note we develop generalized Survey Propagation (SP) equations from the cavity method. We quantize the message space of the messages to develop a message passing rule. We investigate a framework of greedy algorithms for finding out satisfying assign ...

2008

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