Publications related to Linear combination of atomic orbitals

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

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

Character of Electronic States in the Transport Gap of Molecules on Surfaces

Klaus Kern, Abhishek Grewal

We report on scanningtunneling microscopy (STM) topographs ofindividual metal phthalocyanines (MPc) on a thin salt (NaCl) filmadsorbed on a gold substrate, at tunneling energies within the molecule'selectronic transport gap. Theoretical models of increasin ...

AMER CHEMICAL SOC2023

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

Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Guillaume André Jean Fraux, Sergey Pozdnyakov, Jigyasa Nigam

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

Oxygen 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 SOC2022

HP - 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 ...

ELSEVIER2022

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Harald Brune, Stefano Rusponi, Marina Pivetta, Fabio Donati, Aparajita Singha

Single lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long lifetime of their magnetic quantum states. Accessing and controlling these states through electrical transport requires precise knowled ...

AMER CHEMICAL SOC2021

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Linear combination of atomic orbitals

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

Machine learning-aided generative molecular design

Character of Electronic States in the Transport Gap of Molecules on Surfaces

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

Unified theory of atom-centered representations and message-passing machine-learning schemes

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Reduction techniques for PDEs built upon Reduced Basis and Domain Decomposition Methods with applications to hemodynamics

FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

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Chat with Graph Search

Machine learning-aided generative molecular design

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

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

Character of Electronic States in the Transport Gap of Molecules on Surfaces

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Reduction techniques for PDEs built upon Reduced Basis and Domain Decomposition Methods with applications to hemodynamics

FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

Unified theory of atom-centered representations and message-passing machine-learning schemes