Concept
Antibonding molecular orbital
Related publications (60)
Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum
Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on an atomically thin NaCl(100) film vapor deposited on Au(111). We obtain good agreement between theory a ...
Amer Chemical Soc2024The fundamental relation between electrohelicity and molecular optical activity
Electrohelicity arises in molecules such as allene and spiropentadiene when their symmetry is reduced and helical frontier molecular orbitals (MOs) appear. Such molecules are optically active and electrohelicity has been suggested as a possible design prin ...
ROYAL SOC CHEMISTRY2023Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction
Alfredo Pasquarello, Julia Anna Wiktor, Sai Lyu
We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...
AMER CHEMICAL SOC2022Spectral properties of extended systems from Koopmans-compliant functionals
Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...
EPFL2022HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory
Nicola Marzari, Iurii Timrov, Matteo Cococcioni
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...
ELSEVIER2022Helical electronic transitions of spiroconjugated molecules
The two pi-systems of allene can combine into helical molecular orbitals (MOs), yet the helicity is lost in the pi-pi* transitions due to excited state mixing. In spiroconjugated molecules the relative orientation of the two pi-systems is different and con ...
ROYAL SOC CHEMISTRY2021Investigating Tetrel-Based Neutral Frustrated Lewis Pairs for Hydrogen Activation
Tetrel Lewis acids are a prospective alternative to commonly employed neutral boranes in frustrated Lewis pair (FLP) chemistry. While cationic tetrylium Lewis acids, being isolobal and iso(valence)electronic, are a natural replacement to boranes, neutral t ...
AMER CHEMICAL SOC2021Building blocks for commodity augmented reality-based molecular visualization and modeling in web browsers
For years, immersive interfaces using virtual and augmented reality (AR) for molecular visualization and modeling have promised a revolution in the way how we teach, learn, communicate and work in chemistry, structural biology and related areas. However, m ...
2020FB-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 SOC2020Deterministic and Statistical Approaches to Quantum Chemistry
The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...
EPFL2020