Applications of noisy quantum computing and quantum error mitigation to “adamantaneland”: a benchmarking study for quantum chemistry

Viki Kumar Prasad, Freeman Cheng, Ulrich Fekl and Hans-Arno Jacobsen

Phys. Chem. Chem. Phys., 2024, 26, 4071
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Quantum-classical hybrid computation of electron transfer in a cryptochrome protein via VQE-PDFT and multiscale modeling

Yibo Chen, Zirui Sheng, Weitang Li, Yong Zhang, Xun Xu, Jun-Han Huang and Yuxiang Li

Chem. Sci., 2026, 17, 3492
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Multiscale quantum algorithms for quantum chemistry

Huan Ma, Jie Liu, Honghui Shang, Yi Fan, Zhenyu Li and Jinlong Yang

Chem. Sci., 2023, 14, 3190
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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
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Simulation of a Diels–Alder reaction on a quantum computer

Ieva Liepuoniute, Mario Motta, Thaddeus Pellegrini, Julia E. Rice, Tanvi P. Gujarati, Sofia Gil and Gavin O. Jones

Phys. Chem. Chem. Phys., 2024, 26, 25181
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Quantum-centric high performance computing for quantum chemistry

Jie Liu, Huan Ma, Honghui Shang, Zhenyu Li and Jinlong Yang

Phys. Chem. Chem. Phys., 2024, 26, 15831
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Calculating the Energy Profile of an Enzymatic Reaction on a Quantum Computer

Patrick Ettenhuber, Mads Bøttger Hansen, Pier Paolo Poier, Irfansha Shaik, Stig Elkjaer Rasmussen, Niels Kristian Madsen, Marco Majland, Frank Jensen, Lars Olsen and Nikolaj Thomas Zinner

J. Chem. Theory Comput., 2025, 21, 3493
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Local Potential Functional Embedding Theory of Molecular Systems: Localized Orbital-Based Embedding from an Exact Density-Functional Perspective

Wafa Makhlouf, Bruno Senjean and Emmanuel Fromager

J. Chem. Theory Comput., 2025, 21, 10293
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Quantum Algorithms for Quantum Molecular Systems: A Survey

Yukun Zhang, Xiaoming Zhang, Jinzhao Sun, Heng Lin, Yifei Huang, Dingshun Lv and Xiao Yuan

WIREs Comput Mol Sci, 2025, 15
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Towards practical and massively parallel quantum computing emulation for quantum chemistry

Honghui Shang, Yi Fan, Li Shen, Chu Guo, Jie Liu, Xiaohui Duan, Fang Li and Zhenyu Li

npj Quantum Inf, 2023, 9
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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
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Bootstrap Embedding on a Quantum Computer

Yuan Liu, Oinam R. Meitei, Zachary E. Chin, Arkopal Dutt, Max Tao, Isaac L. Chuang and Troy Van Voorhis

J. Chem. Theory Comput., 2023, 19, 2230
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Quantum Computing for Advanced Driver Assistance Systems and Autonomous Vehicles: A Review

Avantika Rattan, Abhishek Rudra Pal and Muralimohan Gurusamy

IEEE Access, 2025, 13, 17554
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Orbital expansion variational quantum eigensolver

Yusen Wu, Zigeng Huang, Jinzhao Sun, Xiao Yuan, Jingbo B Wang and Dingshun Lv

Quantum Sci. Technol., 2023, 8, 045030
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Improving the Runtime of Quantum Phase Estimation for Chemistry through Basis Set Optimization

Pauline J. Ollitrault, Jérôme F. Gonthier, Dario Rocca, Gian-Luca Anselmetti, Matthias Degroote, Nikolaj Moll, Raffaele Santagati and Michael Streif

J. Chem. Theory Comput., 2025, 21, 12034
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Near-term quantum computing techniques: Variational quantum algorithms, error mitigation, circuit compilation, benchmarking and classical simulation

He-Liang Huang, Xiao-Yue Xu, Chu Guo, Guojing Tian, Shi-Jie Wei, Xiaoming Sun, Wan-Su Bao and Gui-Lu Long

Sci. China Phys. Mech. Astron., 2023, 66
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Variational quantum eigensolver toward non-bonded interaction system with hardware-efficient ansatz

Boyang Yan and Jingyuan Li

Quantum Inf Process, 2025, 24
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Qubit-Efficient Quantum Chemistry with the ADAPT Variational Quantum Eigensolver and Double Unitary Downfolding

Harjeet Singh, Luke W. Bertels, Daniel Claudino, Sophia E. Economou, Edwin Barnes, Nicholas P. Bauman, Karol Kowalski and Nicholas J. Mayhall

J. Chem. Theory Comput., 2025, 21, 8799
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How Well Can Quantum Embedding Method Predict the Reaction Profiles for Hydrogenation of Small Li Clusters?

Dominic Alfonso, Benjamin Avramidis, Hari P. Paudel and Yuhua Duan

Nanomaterials, 2024, 14, 1267
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Scalable Quantum Monte Carlo with Direct-Product Trial Wave Functions

Hung Q. Pham, Runsheng Ouyang and Dingshun Lv

J. Chem. Theory Comput., 2024, 20, 3524
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Efficient Quantum Imaginary Time Evolution by Drifting Real-Time Evolution: An Approach with Low Gate and Measurement Complexity

Yifei Huang, Yuguo Shao, Weiluo Ren, Jinzhao Sun and Dingshun Lv

J. Chem. Theory Comput., 2023, 19, 3868
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Simulating Methylamine Using a Symmetry-Adapted, Qubit Excitation-Based Variational Quantum Eigensolver

Konstantin M. Makushin and Aleksey K. Fedorov

Quantum Reports, 2025, 7, 21
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Quantum Computing for Chemical Applications: Variational Algorithms and Beyond

Sumit Kumar, Kalpak Ghosh, Seung-Cheol Lee and Sharma S. R. K. C. Yamijala

J Indian Inst Sci, 2025
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Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations

Mohammad Haidar, Marko J. Rančić, Yvon Maday and Jean-Philip Piquemal

J. Phys. Chem. A, 2023, 127, 3543
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Quantum simulation of preferred tautomeric state prediction

Yu Shee, Tzu-Lan Yeh, Jen-Yueh Hsiao, Ann Yang, Yen-Chu Lin and Min-Hsiu Hsieh

npj Quantum Inf, 2023, 9
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Frozen natural orbitals for projection-based embedding method and its application to quantum computation

Tong Cheng, Jun Zeng and Minghui Yang

The Journal of Chemical Physics, 2026, 164
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TenCirChem: An Efficient Quantum Computational Chemistry Package for the NISQ Era

Weitang Li, Jonathan Allcock, Lixue Cheng, Shi-Xin Zhang, Yu-Qin Chen, Jonathan P. Mailoa, Zhigang Shuai and Shengyu Zhang

J. Chem. Theory Comput., 2023, 19, 3966
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Quantum Phase Recognition via Quantum Kernel Methods

Yusen Wu, Bujiao Wu, Jingbo Wang and Xiao Yuan

Quantum, 2023, 7, 981
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Contextual Subspace Auxiliary-Field Quantum Monte Carlo: Improved Bias with Reduced Quantum Resources

Matthew Kiser, Matthias Beuerle and Fedor Šimkovic

J. Chem. Theory Comput., 2025, 21, 2256
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Large-Scale Efficient Molecule Geometry Optimization with Hybrid Quantum–Classical Computing

Yajie Hao, Qiming Ding, Xiaoting Wang and Xiao Yuan

J. Chem. Theory Comput., 2026, 22, 859
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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
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Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: From Model Systems to Realistic Applications

Shreya Verma, Abhishek Mitra, Qiaohong Wang, Ruhee D’Cunha, Bhavnesh Jangid, Matthew R. Hennefarth, Valay Agarawal, Leon Otis, Soumi Haldar, Matthew R. Hermes and Laura Gagliardi

Chem. Rev., 2026, 126, 184
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Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer

Cono Di Paola, Evgeny Plekhanov, Michal Krompiec, Chandan Kumar, Emanuele Marsili, Fengmin Du, Daniel Weber, Jasper Simon Krauser, Elvira Shishenina and David Muñoz Ramo

npj Comput Mater, 2024, 10
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Differentiable matrix product states for simulating variational quantum computational chemistry

Chu Guo, Yi Fan, Zhiqian Xu and Honghui Shang

Quantum, 2023, 7, 1192
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Simulating Noisy Variational Quantum Algorithms: A Polynomial Approach

Yuguo Shao, Fuchuan Wei, Song Cheng and Zhengwei Liu

Phys. Rev. Lett., 2024, 133
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Machine Learning K-Means Clustering of Interpolative Separable Density Fitting Algorithm for Accurate and Efficient Cubic-Scaling Exact Exchange Plus Random Phase Approximation within Plane Waves

Zhenlin Zhang, Xilin Yin, Wei Hu and Jinlong Yang

J. Chem. Theory Comput., 2024, 20, 1944
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A hybrid quantum computing pipeline for real world drug discovery

Weitang Li, Zhi Yin, Xiaoran Li, Dongqiang Ma, Shuang Yi, Zhenxing Zhang, Chenji Zou, Kunliang Bu, Maochun Dai, Jie Yue, Yuzong Chen, Xiaojin Zhang and Shengyu Zhang

Sci Rep, 2024, 14
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Discrete Innovation Details of Anthracyclines with Na-Ameghinite Multilayer: Adsorption Models in Polar and Non-Polar Solvents and Molecular Docking Performance

Dehbi Atallah, Tabarek Ali Ojaimi, Ali Abdullah Issa, Majid S. Jabir and Doaa S. El Sayed

Dokl Chem, 2025, 520, 12
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Quantum computing quantum Monte Carlo algorithm

Yukun Zhang, Yifei Huang, Jinzhao Sun, Dingshun Lv and Xiao Yuan

Phys. Rev. A, 2025, 112
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Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges

Seongmin Kim, In-Saeng Suh, Travis S. Humble, Thomas Beck, Eungkyu Lee and Tengfei Luo

ACS Energy Lett., 2026, 11, 1182
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Toward Quantum-Centric Simulations of Extended Molecules: Sample-Based Quantum Diagonalization Enhanced with Density Matrix Embedding Theory

Akhil Shajan, Danil Kaliakin, Abhishek Mitra, Javier Robledo Moreno, Zhen Li, Mario Motta, Caleb Johnson, Abdullah Ash Saki, Susanta Das, Iskandar Sitdikov, Antonio Mezzacapo and Kenneth M. Merz

J. Chem. Theory Comput., 2025, 21, 6801
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Chemical applications of variational quantum eigenvalue-based quantum algorithms: Perspective and survey

Dominic Alfonso, Yueh-Lin Lee, Hari P. Paudel and Yuhua Duan

Applied Physics Reviews, 2025, 12
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Quantum-computational chemistry in noisy intermediate-scale quantum era: TenCirChem and its application

Zirui Sheng, Weitang Li and Zhigang Shuai

Chin. Sci. Bull., 2025, 70, 5792
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Description of reaction and vibrational energetics of CO2–NH3 interaction using quantum computing algorithms

Manh Tien Nguyen, Yueh-Lin Lee, Dominic Alfonso, Qing Shao and Yuhua Duan

AVS Quantum Science, 2023, 5
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Effective Reconstruction of Expectation Values from Ab Initio Quantum Embedding

Max Nusspickel, Basil Ibrahim and George H. Booth