We’re pleased to share a new themed collection from Digital Discovery on Quantum Computing for Chemistry, Material Science and Biotechnology
Led by Associate Editor Dr Matthias Degroote (Boehringer Ingelheim Quantum Lab), and Guest Editors Prof. Joonho Lee (Harvard University) and Dr Pauline Ollitrault (QC Ware Corp.), the collection highlights work on both theory for and applications of quantum computers in chemistry, material science and biotechnology.
In particular, it aims to highlight work that expands the current area of applicability of quantum computers and introduces innovative ways to discover, characterize and produce new molecules. This includes near-term and fault-tolerant algorithms as well as improvements over current algorithms and entirely new workflows.
The full article line-up for this themed collection is available below. All articles in Digital Discovery are open access and free to read.
Editorial
Introduction to “Quantum Computing for Chemistry, Material Science and Biotechnology”
Matthias Degroote, Joonho Lee and Pauline Ollitrault
Digital Discovery, 2026, DOI: 10.1039/D6DD90023B
Perspectives
Extending quantum computing through subspace, embedding and classical molecular dynamics techniques
Thomas M. Bickley, Angus Mingare, Tim Weaving, Michael Williams de la Bastida, Shunzhou Wan, Martina Nibbi, Philipp Seitz, Alexis Ralli, Peter J. Love, Minh Chung, Mario Hernández Vera, Laura Schulz and Peter V. Coveney
Digital Discovery, 2025, 4, 3427–3444, DOI: 10.1039/D5DD00225G
The PPP model – a minimum viable parametrisation of conjugated chemistry for modern computing applications
Marcel D. Fabian, Nina Glaser and Gemma C. Solomon
Digital Discovery, 2026, 5, 482–496, DOI: 10.1039/D5DD00445D
Papers and Communications
Efficient strategies for reducing sampling error in quantum Krylov subspace diagonalization
Gwonhak Lee, Seonghoon Choi, Joonsuk Huh and Artur F. Izmaylov
Digital Discovery, 2025, 4, 954–969, DOI: 10.1039/D4DD00321G
Quantum machine learning of molecular energies with hybrid quantum-neural wavefunction
Weitang Li, Shi-Xin Zhang, Zirui Sheng, Cunxi Gong, Jianpeng Chen and Zhigang Shuai
Digital Discovery, 2025, 4, 2697–2710, DOI: 10.1039/D5DD00222B
Multireference error mitigation for quantum computation of chemistry
Hang Zou, Erika Magnusson, Hampus Brunander, Werner Dobrautz and Martin Rahm
Digital Discovery, 2025, 4, 2521–2533, DOI:10.1039/D5DD00202H
Estimating Trotter approximation errors to optimize Hamiltonian partitioning for lower eigenvalue errors
Shashank G. Mehendale, Luis A. Martínez-Martínez, Prathami Divakar Kamath and Artur F. Izmaylov
Digital Discovery, 2025, 4, 3540–3551, DOI:10.1039/D5DD00185D
Quantum state preparation of multiconfigurational states for quantum chemistry
Gabriel Greene-Diniz, Georgia Prokopiou, David Zsolt Manrique and David Muñoz Ramo
Digital Discovery, 2026, 5, 134–152, DOI: 10.1039/D5DD00350D
Chemically motivated simulation problems are efficiently solvable on a quantum computer
Philipp Schleich, Lasse Bjørn Kristensen, Jorge A. Campos-Gonzalez-Angulo, Abdulrahman Aldossary, Davide Avagliano, Mohsen Bagherimehrab, Christoph Gorgulla, Joe Fitzsimons and Alán Aspuru-Guzik
Digital Discovery, 2026, 5, 64–87, DOI: 10.1039/D5DD00377F
Efficient quantum simulation of non-adiabatic molecular dynamics with precise electronic structure
Tianyi Li, Yumeng Zeng, Qiming Ding, Zixuan Huo, Xiaosi Xu, Jiajun Ren, Diandong Tang, Xiaoxia Cai and Xiao Yuan
Digital Discovery, 2026, 5, 548–570, DOI: 10.1039/D5DD00433K
Towards utility-scale electronic structure with sample-based quantum bootstrap embedding
Joel Bierman and Yuan Liu
Digital Discovery, 2026, 5, 945–956, DOI: 10.1039/D5DD00416K
Mapping Bloch-Redfield dynamics into a unitary gate-based quantum algorithm
Koray Aydoğan, Maryam Abbasi, Whitney J. Short, Mikayla Z. Fahrenbruch, Timothy J. Krogmeier, Anthony W. Schlimgen and Kade Head-Marsden
Digital Discovery, 2026, 5, 1228–1236, DOI: 10.1039/D5DD00405E
A physics-informed measurement protocol for expectation values of fermionic observables
Davide Bincoletto and Jakob S. Kottmann
Digital Discovery, 2026, 5, 1257–1268, DOI: 10.1039/D5DD00251F
Quantum simulation of carbon capture in periodic metal–organic frameworks
Dario Rocca, Jérôme F. Gonthier, Joshua Levin, Tobias Schäfer, Andreas Grüneis, Hong Woo Lee and Byeol Kang
Digital Discovery, 2026, 5, 1388–1400, DOI: 10.1039/D6DD00023A
Hybrid quantum algorithm for simulating real-time thermal correlation functions
Elliot C. Eklund and Nandini Ananth
Digital Discovery, 2026, 5, 2759–2769, DOI: 10.1039/D6DD00381D
We hope you enjoy this new themed collection from Digital Discovery.