Concept

Natural bond orbital

Related publications (41)

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 Soc2024

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Marc Hamilton Folkmann Garner, Jacob Terence Blaskovits

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Marc Hamilton Folkmann Garner, Jacob Terence Blaskovits

ROYAL SOC CHEMISTRY2023

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

Michele Ceriotti, Jigyasa Nigam, Michael John Willatt

Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each structure. In most ...

AIP Publishing2022

Koopmans 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 SOC2022

Ultrafast Photoelectron and Optical Spectroscopies of Photoinduced Processes in Molecular Systems in Solution

Luca Longetti

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 ...

EPFL2020

Orbitally selective breakdown of Fermi liquid quasiparticles in Ca1.8Sr0.2RuO4

Marco Grioni, Johan Juul Chang, Gianmarco Gatti

We present a comprehensive angle-resolved photoemission spectroscopy study of Ca1.8Sr0.2RuO4. Four distinct bands are revealed and along the Ru-O bond direction their orbital characters are identified through a light polarization analysis and comparison to ...

AMER PHYSICAL SOC2019

Scaling of the superconducting gap with orbital character in FeSe

Timur Kim

We use high-resolution angle-resolved photoemission spectroscopy to map the three-dimensional momentum dependence of the superconducting gap in FeSe. We find that on both the hole and electron Fermi surfaces, the magnitude of the gap follows the distributi ...

2018

Auger-induced charge migration

Christoph Bostedt

Novel perspectives of controlling molecular systems have recently arisen from the possibility of generating attosecond pulses in the ultraviolet regime and tailoring electron dynamics in its natural time scale. The cornerstone mechanism is the so-called ch ...

2018

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