Density functional theory

Strongly Coupled Interfacial Engineering Inspired by Robotic Arms Enable High‐Performance Sodium‐Ion Capacitors

Zirui Song, Guiyu Zhang, Xinglan Deng, Ye Tian, Xuhuan Xiao, Wentao Deng, Hongshuai Hou, Guoqiang Zou, Xiaobo Ji

Citations: 203 • 2022

Electrostatic Mechanophores in Tuneable Light‐Emitting Piezopolymer Nanowires

Luana Persano, Andrea Camposeo, Aleksandrs Terentjevs, Fabio Della Sala, Eduardo Fabiano, Martina Montinaro, Dario Pisignano

Citations: 12 • 2017

Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

Masato Sumita, Xiufeng Yang, Shinsuke Ishihara, Ryo Tamura, Koji Tsuda

Citations: 11 • 2018

A Cost‐Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light‐Driven Molecular Rotary Motor in Solution

Raoul Carfora, Federico Coppola, Paola Cimino, Alessio Petrone, Nadia Rega

Citations: 7 • 2025

Supramolecular Chalcogen‐Bonded Shape Memory Actuators

Hongshuang Guo, J. Mikko Rautiainen, Hao Zeng, Kari Rissanen, Arri Priimägi, Rakesh Puttreddy

Citations: 6 • 2025

A computational study of mechanical and electrical properties of zigzag graphene nanoribbon force sensor

S. Asghar Khayatian, Esmaeil Zaminpayma

Citations: 5 • 2022

Structures and Reactivity of Salts of <i>E</i> -4-Pyridylvinyl Benzothiazole: A Photochemical and Photophysical Study

Shyamvarnan Baskar, Goutam Kumar Kole

Citations: 4 • 2025