Simulating chemical reaction dynamics on quantum computer

Qiankun Gong, Qingmin Man, Jianyu Zhao, Ye Li, Menghan Dou, Qingchun Wang, Yu-Chun Wu and Guo-Ping Guo

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0192036

NISQ Computers: A Path to Quantum Supremacy

Muhammad AbuGhanem and Hichem Eleuch

IEEE Access, 2024, 12, 102941
DOI: 10.1109/ACCESS.2024.3432330

A novel approach to reduce derivative costs in variational quantum algorithms

G Minuto, D Melegari, S Caletti and P Solinas

J. Phys. A: Math. Theor., 2025, 58, 185301
DOI: 10.1088/1751-8121/adcf62

Harnessing quantum power: Revolutionizing materials design through advanced quantum computation

Zikang Guo, Rui Li, Xianfeng He, Jiang Guo and Shenghong Ju

Materials Genome Engineering Advances, 2024, 2
DOI: 10.1002/mgea.73

Quantum computing in surgery and urology — taking a quantum leap

Raghav Khanna, Nicholas Raison, Alejandro Granados, Sebastien Ourselin, Giorgio Gandaglia, Alberto Briganti, Francesco Montorsi and Prokar Dasgupta

Nat Rev Urol, 2025
DOI: 10.1038/s41585-025-01058-y

Exploration of Chemical Space for Designing Functional Molecules Accounting for Geometric Stability

Takafumi Shiraogawa and Jun-ya Hasegawa

J. Phys. Chem. Lett., 2022, 13, 8620
DOI: 10.1021/acs.jpclett.2c02355

Toward Chemical Accuracy with Shallow Quantum Circuits: A Clifford-Based Hamiltonian Engineering Approach

Jiace Sun, Lixue Cheng and Weitang Li

J. Chem. Theory Comput., 2024, 20, 695
DOI: 10.1021/acs.jctc.3c00886

The role of entanglement for enhancing the efficiency of quantum kernels towards classification

Diksha Sharma, Parvinder Singh and Atul Kumar

Physica A: Statistical Mechanics and its Applications, 2023, 625, 128938
DOI: 10.1016/j.physa.2023.128938

Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach

Takafumi Shiraogawa and Jun-ya Hasegawa

J. Phys. Chem. A, 2023, 127, 4345
DOI: 10.1021/acs.jpca.3c00205

A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born–Oppenheimer formulation of molecular quantum systems

Arseny Kovyrshin, Mårten Skogh, Anders Broo, Stefano Mensa, Emre Sahin, Jason Crain and Ivano Tavernelli

The Journal of Chemical Physics, 2023, 158
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Benchmarking of quantum fidelity kernels for Gaussian process regression

Xuyang Guo, Jun Dai and Roman V Krems

Mach. Learn.: Sci. Technol., 2024, 5, 035081
DOI: 10.1088/2632-2153/ad7cc1

What the foundations of quantum computer science teach us about chemistry

Jarrod R. McClean, Nicholas C. Rubin, Joonho Lee, Matthew P. Harrigan, Thomas E. O’Brien, Ryan Babbush, William J. Huggins and Hsin-Yuan Huang

The Journal of Chemical Physics, 2021, 155
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Learning to Measure: Adaptive Informationally Complete Generalized Measurements for Quantum Algorithms

Guillermo García-Pérez, Matteo A.C. Rossi, Boris Sokolov, Francesco Tacchino, Panagiotis Kl. Barkoutsos, Guglielmo Mazzola, Ivano Tavernelli and Sabrina Maniscalco

PRX Quantum, 2021, 2
DOI: 10.1103/PRXQuantum.2.040342

Topological order detection and qubit encoding in Su–Schrieffer–Heeger type quantum dot arrays

Nikolaos Petropoulos, Robert Bogdan Staszewski, Dirk Leipold and Elena Blokhina

Journal of Applied Physics, 2022, 131
DOI: 10.1063/5.0082214

A brief review on quantum computing based drug design

Poulami Das, Avishek Ray, Siddhartha Bhattacharyya, Jan Platos, Vaclav Snasel, Leo Mrsic, Tingwen Huang and Ivan Zelinka

WIREs Data Min & Knowl, 2024, 14
DOI: 10.1002/widm.1553

Quantum Computing and Simulations for Energy Applications: Review and Perspective

Hari P. Paudel, Madhava Syamlal, Scott E. Crawford, Yueh-Lin Lee, Roman A. Shugayev, Ping Lu, Paul R. Ohodnicki, Darren Mollot and Yuhua Duan

ACS Eng. Au, 2022, 2, 151
DOI: 10.1021/acsengineeringau.1c00033

Provable bounds for noise-free expectation values computed from noisy samples

Samantha V. Barron, Daniel J. Egger, Elijah Pelofske, Andreas Bärtschi, Stephan Eidenbenz, Matthis Lehmkuehler and Stefan Woerner

Nat Comput Sci, 2024, 4, 865
DOI: 10.1038/s43588-024-00709-1

NISQ computing: where are we and where do we go?

Jonathan Wei Zhong Lau, Kian Hwee Lim, Harshank Shrotriya and Leong Chuan Kwek

AAPPS Bull., 2022, 32
DOI: 10.1007/s43673-022-00058-z

A quantum residual attention neural network for high-precision material property prediction

Qingchuan Yang, Wenjun Zhang and Lianfu Wei

Quantum Inf Process, 2025, 24
DOI: 10.1007/s11128-025-04670-4