Determining the location and nature of the electron pairs within a molecule provides an intuitive representation of electronic structures. Yet, most of the available theoretical representations are not suitable for describing excited state phenomena. The Density Overlap Region Indicator (DORI) scalar field, which depends only on the density and its derivatives, overcomes previous limitations, while keeping the intuitiveness of popular scalar fields. We here demonstrate its usefulness by pinpointing visual and numerical DORI signatures for both intra- and intermolecular excited state situations.
Matthias Finger, Qian Wang, Yiming Li, Varun Sharma, Konstantin Androsov, Jan Steggemann, Xin Chen, Rakesh Chawla, Matteo Galli, Jian Wang, João Miguel das Neves Duarte, Tagir Aushev, Matthias Wolf, Yi Zhang, Tian Cheng, Yixing Chen, Werner Lustermann, Andromachi Tsirou, Alexis Kalogeropoulos, Andrea Rizzi, Ioannis Papadopoulos, Paolo Ronchese, Hua Zhang, Siyuan Wang, Tao Huang, David Vannerom, Michele Bianco, Sebastiana Gianì, Sun Hee Kim, Kun Shi, Abhisek Datta, Junqiu Liu, Federica Legger, Gabriele Grosso, Anna Mascellani, Ji Hyun Kim, Donghyun Kim, Zheng Wang, Sanjeev Kumar, Wei Li, Yong Yang, Ajay Kumar, Ashish Sharma, Georgios Anagnostou, Joao Varela, Csaba Hajdu, Muhammad Ahmad, Ioannis Evangelou, Milos Dordevic, Meng Xiao, Sourav Sen, Xiao Wang, Kai Yi, Jing Li, Hui Wang, Seungkyu Ha, Pratyush Das, Anton Petrov, Xin Sun, Valérie Scheurer, Muhammad Ansar Iqbal, Marko Stamenkovic