Understanding the evolution of the Raman spectra of molecularly p-doped poly(3-hexylthiophene-2,5-diyl): signatures of polarons and bipolarons

Ahmed E. Mansour, Ana M. Valencia, Dominique Lungwitz, Berthold Wegner, Naoki Tanaka, Yoshiaki Shoji, Takanori Fukushima, Andreas Opitz, Caterina Cocchi and Norbert Koch

Phys. Chem. Chem. Phys., 2022, 24, 3109
DOI: 10.1039/D1CP04985B

First-principles analysis of the optical properties of lead halide perovskite solution precursors

Giovanni Procida, Richard Schier, Ana M. Valencia and Caterina Cocchi

Phys. Chem. Chem. Phys., 2021, 23, 21087
DOI: 10.1039/D1CP03574F

Understanding how Lewis acids dope organic semiconductors: a “complex” story

Pablo Simón Marqués, Giacomo Londi, Brett Yurash, Thuc-Quyen Nguyen, Stephen Barlow, Seth R. Marder and David Beljonne

Chem. Sci., 2021, 12, 7012
DOI: 10.1039/D1SC01268A

Electronic Structure and Optical Properties of Tin Iodide Solution Complexes

Freerk Schütt, Ana M. Valencia and Caterina Cocchi

J. Phys. Chem. A, 2023, 127, 4463
DOI: 10.1021/acs.jpca.3c01754

Development of high-performance flexible photodetectors through band engineering and synergistic modulation in P3HT/C3N5 thin film

Radhe Shyam, Subhajit Jana, Takaaki Manaka and Rajiv Prakash

Sensors and Actuators B: Chemical, 2024, 418, 136190
DOI: 10.1016/j.snb.2024.136190

Excited-State Absorption Drives Low-Energy Optical Limiting in Oligothiophenes

Mustapha Driouech, Michele Guerrini and Caterina Cocchi

J. Phys. Chem. Lett., 2025, 16, 11867
DOI: 10.1021/acs.jpclett.5c02340

Pulse-Induced Dynamics of a Charge-Transfer Complex from First Principles

Matheus Jacobs, Jannis Krumland, Ana M. Valencia and Caterina Cocchi

J. Phys. Chem. A, 2023, 127, 8794
DOI: 10.1021/acs.jpca.3c03709

Conformation-Mediated Doping in P3HT:F4TCNQ Dimers from Density Functional Theory

Archana Verma, Chun-I Wang, Reesa Cailey Villasenor Espera, Vishnu Raghuraman and Nicholas Jackson

J. Phys. Chem. A, 2025, 129, 10108
DOI: 10.1021/acs.jpca.5c05040

Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials

Vinayak Bhat, Connor P. Callaway and Chad Risko

Chem. Rev., 2023, 123, 7498
DOI: 10.1021/acs.chemrev.2c00704

Molecular electrical doping: One descriptor for any degree of charge transfer

Herim Han, Bora Joo and Eung-Gun Kim

Synthetic Metals, 2026, 316, 118018
DOI: 10.1016/j.synthmet.2025.118018

Tuning structural and electronic properties of metal-organic framework 5 by metal substitution and linker functionalization

Joshua Edzards, Holger-Dietrich Saßnick, Julia Santana Andreo and Caterina Cocchi

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0203605

Long-Range Order Promotes Charge-Transfer Excitations in Donor/Acceptor Co-Crystals

Michele Guerrini, Ana M. Valencia and Caterina Cocchi

J. Phys. Chem. C, 2021, 125, 20821
DOI: 10.1021/acs.jpcc.1c06969

First‐Principle Characterization of Structural, Electronic, and Optical Properties of Tin‐Halide Monomers

Freerk Schütt, Ana M. Valencia and Caterina Cocchi

ChemPhysChem, 2024, 25
DOI: 10.1002/cphc.202300983

Study of intermolecular interactions of cellobiose using DFT, RDG-NCI, AIM, IRI, IGM, van der Waals potential, and Becke–Hirshfeld analysis

Feride Akman

J. Mater. Res., 2025, 40, 2181
DOI: 10.1557/s43578-025-01645-0

Atomistic Origin of Photoluminescence Quenching in Colloidal MoS2 and WS2 Nanoplatelets

Surender Kumar, Markus Fröhlich, Stefan Velja, Marco Kögel, Onno Strolka, André Niebur, Samuell Ginzburg, Muhammad Sufyan Ramzan, Jannik C. Meyer, Jannika Lauth and Caterina Cocchi

Nano Lett., 2026, 26, 3064
DOI: 10.1021/acs.nanolett.5c05893

Excitons in organic materials: revisiting old concepts with new insights

Ana M Valencia, Daniel Bischof, Sebastian Anhäuser, Marc Zeplichal, Andreas Terfort, Gregor Witte and Caterina Cocchi

Electron. Struct., 2023, 5, 033003
DOI: 10.1088/2516-1075/acf2d4

Formation of Lead Halide Perovskite Precursors in Solution: Insight from Electronic‐Structure Theory

Richard Schier, Alejandro Conesa Rodriguez, Ana M. Valencia and Caterina Cocchi

Physica Status Solidi (b), 2021, 258
DOI: 10.1002/pssb.202100359