Publications related to Molecular orbital diagram

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

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

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

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

Heterometallic uranium/molybdenum nitride synthesis via partial N-atom transfer

Rosario Scopelliti, Marinella Mazzanti, Luciano Barluzzi, Nadir Jori

The reaction of a terminal Mo(II) nitride with a U(III) complex yields an heterodimetallic U-Mo nitride which is the first example of a transition metal-capped uranium nitride. The nitride is triply bonded to U(V) and singly bonded to Mo(0) and supports a ...

2022

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

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 INC2022

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

Alfredo Pasquarello, Aleksei Tal, Wei Chen

We extend the quasiparticle self-consistent approach beyond the GW approximation by using a range separated vertex function. The developed approach yields band gaps, dielectric constants, and band positions with an accuracy similar to highest-level electro ...

2021

Fine-Tuning by Triple Bond of Carbazole Derivative Dyes to Obtain High Efficiency for Dye-Sensitized Solar Cells with Copper Electrolyte

Ulf Anders Hagfeldt, Li Zhang

Three novel dyes consisting of a 5,8,15-tris(2-ethylhexyl)-8,15-dihydro-SH-benzo[1,2-b:3,4-b':6,5-b '']tricarbazole (BTC) electron-donating group and a 4,7-bis(4-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole (BTBT) pi-bridge with an anchoring group of phen ...

AMER CHEMICAL SOC2020

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Molecular orbital diagram

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

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

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

A recipe for cracking the quantum scaling limit with machine learned electron densities

The fundamental relation between electrohelicity and molecular optical activity

Heterometallic uranium/molybdenum nitride synthesis via partial N-atom transfer

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

Review-Origin and Promotional Effects of Plasmonics in Photocatalysis

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

Fine-Tuning by Triple Bond of Carbazole Derivative Dyes to Obtain High Efficiency for Dye-Sensitized Solar Cells with Copper Electrolyte

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Chat with Graph Search

A recipe for cracking the quantum scaling limit with machine learned electron densities

Review-Origin and Promotional Effects of Plasmonics in Photocatalysis

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

The fundamental relation between electrohelicity and molecular optical activity

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

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

Fine-Tuning by Triple Bond of Carbazole Derivative Dyes to Obtain High Efficiency for Dye-Sensitized Solar Cells with Copper Electrolyte

Heterometallic uranium/molybdenum nitride synthesis via partial N-atom transfer

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

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