From Molecular Electronics to Molecular Intelligence

C Yan, C Fang, J Gan, J Wang, X Zhao, X Wang, J Li… - ACS …, 2024 - ACS Publications
Molecular electronics is a field that explores the ultimate limits of electronic device
dimensions by using individual molecules as operable electronic devices. Over the past five …

Research acceleration in self‐driving labs: Technological roadmap toward accelerated materials and molecular discovery

F Delgado-Licona, M Abolhasani - Advanced Intelligent …, 2023 - Wiley Online Library
The urgency of finding solutions to global energy, sustainability, and healthcare challenges
has motivated rethinking of the conventional chemistry and material science workflows. Self …

Quantum computing and chemistry

JD Weidman, M Sajjan, C Mikolas, ZJ Stewart… - Cell Reports Physical …, 2024 - cell.com
As the year-to-year gains in speeds of classical computers continue to taper off,
computational chemists are increasingly examining quantum computing as a possible route …

Opportunities in main group molecular electronics

MO Hight, TA Su - Trends in Chemistry, 2024 - cell.com
Main group molecular electronics is an emerging area that investigates quantum transport
through main group backbones within molecular junctions. It merges two rapidly advancing …

Modeling spin relaxation in complex radical systems using MolSpin

L Gerhards, C Nielsen, DR Kattnig… - Journal of …, 2023 - Wiley Online Library
Spin relaxation is an important aspect of the spin dynamics of free radicals and can have a
significant impact on the outcome of their spin‐selective reactions. Examples range from the …

Quantum Computing for Chemistry

FA Evangelista, VS Batista - Journal of Chemical Theory and …, 2023 - ACS Publications
Quantum computing is an emerging technology with the potential to revolutionize
computational studies in chemistry and materials science. Unlike conventional classical …

Influence of Peripheral and Ancillary Changes on the Electron Transport of HS3d5 FeIII Metallosurfactants – Substituents, Chain Length, Subphase Polarity, and …

G Kirui, W Kaushalya, SS Perera… - The Journal of …, 2024 - ACS Publications
Our ongoing efforts to design metallosurfactants capable of directional electron transport led
to pondering on the effects of peripheral changes, and the development of 3d5 FeIII systems …

Electron transport and quantum phase transitions in cumulene-connected C80H20 fulleryne: DFT and tight-binding studies

M Qasemnazhand, F Khoeini, MA Bazrafshan… - Journal of Physics and …, 2025 - Elsevier
Molecular bridges are opening up exciting new applications in diverse fields, improving the
efficiency of conductive inks, enhancing the performance of devices such as organic light …

Advances in Computational Methods for Modeling Photocatalytic Reactions: A Review of Recent Developments

S Gusarov - Materials, 2024 - mdpi.com
Photocatalysis is a fascinating process in which a photocatalyst plays a pivotal role in driving
a chemical reaction when exposed to light. Its capacity to harness light energy triggers a …

Assessing the importance of multireference correlation in predicting reversed conductance decay

TA Cossaboon, S Kazmi, M Tineo… - Physical Chemistry …, 2024 - pubs.rsc.org
In a classical electronic resistor, conductance decays as the device length increases
according to Ohm's Law. While most molecular series display a comparable exponential …