Concept
Orbital hybridisation
Related publications (152)
Review-Origin and Promotional Effects of Plasmonics in Photocatalysis
Olivier Martin, Madasamy Thangamuthu
Plasmonic effects including near-field coupling, light scattering, guided mode through surface plasmon polaritons (SPPs), Forster resonant energy transfer (FRET), and thermoplasmonics are extensively used for harnessing inexhaustible solar energy for photo ...
ELECTROCHEMICAL SOC INC2022Koopmans Spectral Functionals in Periodic Boundary Conditions
Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Riccardo De Gennaro
Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...
AMER CHEMICAL SOC2022Streamlined Alkylation via Nickel-Hydride-Catalyzed Hydrocarbonation of Alkenes
Xile Hu, Chao Fan, Srikrishna Bera, Zhikun Zhang
Compounds rich in sp(3)-hybridized carbons are desirable in drug discovery. Nickel-catalyzed hydrocarbonation of alkenes is a potentially efficient method to synthesize these compounds. By using abundant, readily available, and stable alkenes as pro-nucleo ...
AMER CHEMICAL SOC2022Correlation between Optical Activity and the Helical Molecular Orbitals of Allene and Cumulenes
Helical frontier molecular orbitals (MOs) appear in disubstituted allenes and even-n cumulenes. Chiral molecules are optically active, but while these molecules are single-handed chiral, p-orbitals of both helicities are present. Here we computationally ex ...
AMER CHEMICAL SOC2020FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors
We present a fragment-based decomposition analysis tool (FB-ECDA) for the electronic coupling of charge transfer processes. This tool provides insight on the sophisticated relationship between molecular packing, electronic coupling, and the molecular trans ...
AMER CHEMICAL SOC2020Electrons leave the flatland: out-of-plane charge dynamics in layered materials
The goal of this thesis is to explore the "neglected" third dimension of layered materials, by studying the interlayer charge dynamics through dc conductivity, optical spectroscopy and ab-initio calculations. This project was designed to respond to the gro ...
EPFL2020Ultrafast Photoelectron and Optical Spectroscopies of Photoinduced Processes in Molecular Systems in Solution
Investigating molecular excitations with femtosecond time resolution is of pivotal importance to understand the out-of-equilibrium processes taking place in molecular systems upon light absorption. The photochemistry of solvated species is heavily determin ...
EPFL2020ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory
We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlate ...
2020Incompleteness of Atomic Structure Representations
Michele Ceriotti, Sergey Pozdnyakov, Michael John Willatt
Many-body descriptors are widely used to represent atomic environments in the construction of machine-learned interatomic potentials and more broadly for fitting, classification, and embedding tasks on atomic structures. There is a widespread belief in the ...
AMER PHYSICAL SOC2020X-ray absorption linear dichroism at the Ti K-edge of rutile (001) TiO2 single crystal
Majed Chergui, Oliviero Cannelli, Giulia Fulvia Mancini, Thomas Charles Henry Rossi, Camila Bacellar Cases Da Silveira, Dominik Kinschel, Jérémy Raymond Jean Maurice Rouxel
X-ray absorption linear dichroism of rutile TiO2 at the Ti K-edge provides information about the electronic states involved in the pre-edge transitions. Here, linear dichroism with high energy resolution is analyzed in combination with ab initio finite dif ...
INT UNION CRYSTALLOGRAPHY2020