Publications related to Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts

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

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

The fundamental relation between electrohelicity and molecular optical activity

Marc Hamilton Folkmann Garner

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 CHEMISTRY2023

Full Solution Process of a Near-Infrared Light-Emitting Electrochemical Cell Based on Novel Emissive Ruthenium Complexes of 1,10-Phenanthroline-Derived Ligands and a Eutectic Alloy as the Top Electrode

Mohammad Khaja Nazeeruddin

Near-infrared luminescent materials have recently received considerable attention for a large number of applications, including in solid-state lighting, as bioimaging agents, as photovoltaic cells, and in the telecommunication industry. By adding diverse e ...

AMER CHEMICAL SOC2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Ngoc Linh Nguyen, Giovanni Borghi, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Washington2023

Five-Membered Rings Create Off-Zero Modes in Nanographene

Oleg Yazyev, Kristians Cernevics, Ziyi Wang

The low-energy electronic structure of nanographenes can be tuned through zero-energy pi-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and ...

Washington2023

Tunnel junction sensing of TATP explosive at the single-molecule level

Helena Miljkovic, Radomir Zikic

Triacetone triperoxide (TATP) is a highly potent homemade explosive commonly used in terrorist attacks. Its detection poses a significant challenge due to its volatility, and the lack of portability of current sensing techniques. To address this issue, we ...

Cambridge2023

The multivariate Serre conjecture ring

Luc Guyot

It is well-known that for any integral domain R, the Serre conjecture ring R(X), i.e., the localization of the univariate polynomial ring R[X] at monic polynomials, is a Bezout domain of Krull dimension

San Diego2023

Moments of the number of points in a bounded set for number field lattices

Maryna Viazovska, Vlad Serban, Nihar Prakash Gargava

We examine the moments of the number of lattice points in a fixed ball of volume

V

for lattices in Euclidean space which are modules over the ring of integers of a number field

K

. In particular, denoting by

ω_K

the number of roots of unity in

K

, we ...

arXiv2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts

Graph Chatbot

Chat with Graph Search

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

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

The fundamental relation between electrohelicity and molecular optical activity

Full Solution Process of a Near-Infrared Light-Emitting Electrochemical Cell Based on Novel Emissive Ruthenium Complexes of 1,10-Phenanthroline-Derived Ligands and a Eutectic Alloy as the Top Electrode

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Five-Membered Rings Create Off-Zero Modes in Nanographene

Tunnel junction sensing of TATP explosive at the single-molecule level

The multivariate Serre conjecture ring

Moments of the number of points in a bounded set for number field lattices

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

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

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Tunnel junction sensing of TATP explosive at the single-molecule level

The multivariate Serre conjecture ring

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

The fundamental relation between electrohelicity and molecular optical activity

Full Solution Process of a Near-Infrared Light-Emitting Electrochemical Cell Based on Novel Emissive Ruthenium Complexes of 1,10-Phenanthroline-Derived Ligands and a Eutectic Alloy as the Top Electrode

Moments of the number of points in a bounded set for number field lattices

Five-Membered Rings Create Off-Zero Modes in Nanographene