Awesome physics.chem-ph

Geometric Spin-Orbit Coupling Resolves the Contradictory CISS Effect in Chiral Single Molecules (2026)

Shu-Zheng Zhou et al.

4.95

What Is the Real-Time Atomistic Mechanism Behind Chirality-Induced Spin Selectivity in Donor-Chiral Bridge-Acceptor Molecules? (2026)

Shu-Zheng Zhou et al.

4.95

Differentiable OPLS Force Field Parameterization for Ionic Electrolytes and High-Throughput Application to Lithium-ion Batteries (2026)

Haichao Huang et al.

4.33

Efficient Bethe-Salpeter Equation Calculations Based on Numerical Atomic Orbitals and Norm-Conserving Pseudopotentials: Dual-${\boldsymbol k}$-Mesh Strategy (2026)

Ziqing Guan et al.

4.33

Path Integral Monte Carlo for Fictitious Identical Particles with {\xi}-Ensemble (2026)

Yunuo Xiong

4.33

ChemHyperMag: Physics-informed magnetic hypergraph learning improves molecular ADMET prediction (2026)

Hexiao Ding et al.

4.33

DBMol: Design of High-Affinity, Target-Specific Small Molecules through Structure Prediction Models (2026)

Yiming Qin et al.

4.33

Dark matter searches with a 13 meV threshold superconducting sensor array (2026)

Christopher Albert et al.

4.33

Anisotropic domain wall velocity profiles in the creep regime: the interplay of chiral damping, stiffness and Dzyaloshinskii-Moriya interaction (2026)

Adriano Di Pietro et al.

4.33

Axion like particles multi-parameter sensing (2026)

Hassan Manshouri et al.

3.45

Towards Chemically Accurate and Scalable Quantum Simulations on IQM Quantum Hardware: A Quantum-HPC Hybrid Approach (2026)

Anurag K. S. V. et al.

3.28

On the generalized eigenvalue problem in subspace-based excited state methods for quantum computers (2025)

Prince Frederick Kwao et al.

2.65

Resource-efficient Quantum Algorithms for Selected Hamiltonian Subspace Diagonalization (2026)

Vincent Graves et al.

1.72

Trotter Error and Orbital Transformations in Quantum Phase Estimation (2026)

Marvin Kronenberger et al.

1.67

Quantum matrix arithmetics with Hamiltonian evolution (2025)

Christopher Kang et al.

1.44

Parametrized Quantum Circuit Learning for Quantum Chemical Applications (2025)

Grier M. Jones et al.

1.28

Efficient algorithms for quantum chemistry on modular quantum processors (2025)

Tian Xue et al.

1.22

Encoding Electronic Spectra in Quantum Circuits with Linear T Complexity (2018)

Ryan Babbush et al.

—

Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation (2018)

Joonho Lee and William J. Huggins and Martin Head-Gordon and K. Birgitta Whaley

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Hartree-Fock on a superconducting qubit quantum computer (2020)

Frank Arute et al.

—

Quantum phase interference in a fullerene-based molecular qutrit (2020)

Ye-Xin Wang et al.

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Improving the accuracy and efficiency of quantum connected moments expansions (2021)

Daniel Claudino et al.

—

Quantum Krylov subspace algorithms for ground and excited state energy estimation (2021)

Cristian L. Cortes and Stephen K. Gray

—

Low-Depth Unitary Coupled Cluster Theory for Quantum Computation (2021)

Jia Chen et al.

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Coarse grained intermolecular interactions on quantum processors (2021)

Lewis W. Anderson et al.

—

Quantum time dynamics of 1D-Heisenberg models employing the Yang-Baxter equation for circuit compression (2021)

Sahil Gulania et al.

—

Quantum Orbital Minimization Method for Excited States Calculation on Quantum Computer (2022)

Joel Bierman et al.

—

Towards Quantum Computing with Molecular Electronics (2022)

Phillip W. K. Jensen et al.

—

Quantum State Preparation and Non-Unitary Evolution with Diagonal Operators (2022)

Anthony W. Schlimgen et al.

—

Adaptive construction of shallower quantum circuits with quantum spin projection for fermionic systems (2022)

Takashi Tsuchimochi et al.

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Open Source Variational Quantum Eigensolver Extension of the Quantum Learning Machine (QLM) for Quantum Chemistry (2022)

Mohammad Haidar et al.

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Improving the Accuracy of Variational Quantum Eigensolvers With Fewer Qubits Using Orbital Optimization (2022)

Joel Bierman et al.

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CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations (2022)

Ilias Magoulas et al.

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Beyond MP2 initialization for unitary coupled cluster quantum circuits (2023)

Mark R. Hirsbrunner et al.

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Modeling singlet fission on a quantum computer (2023)

Daniel Claudino et al.

—

Shallow quantum circuits for efficient preparation of Slater determinants and correlated states on a quantum computer (2023)

Chong Hian Chee et al.

—

Linear-Scaling Quantum Circuits for Computational Chemistry (2023)

Ilias Magoulas and Francesco A. Evangelista

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Modular Cluster Circuits for the Variational Quantum Eigensolver (2023)

Seyed Ehsan Ghasempouri and Gerhard W. Dueck and Stijn De Baerdemacker

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Symmetry enhanced variational quantum imaginary time evolution (2023)

Xiaoyang Wang and Yahui Chai and Maria Demidik and Xu Feng and Karl Jansen and Cenk T\"uys\"uz

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Sparse Quantum State Preparation for Strongly Correlated Systems (2023)

C. Feniou et al.

—

A robust framework for quantum computation using quasi-hidden molecular degrees of freedom (2023)

Martin Zeppenfeld

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Leveraging commuting groups for an efficient variational Hamiltonian ansatz (2023)

Abhinav Anand and Kenneth R. Brown

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Hamiltonian-based graph-state ansatz for variational quantum algorithms (2023)

Abhinav Anand and Kenneth R. Brown

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Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques (2024)

Erika Magnusson et al.

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Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction (2024)

Diata Traore et al.

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Benchmarking of quantum fidelity kernels for Gaussian process regression (2024)

Xuyang Guo et al.

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Utilizing redundancies in Qubit Hilbert Space to reduce entangling gate counts in the Unitary Vibrational Coupled-Cluster Method (2024)

Michal Szczepanik and Emil Zak

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Leveraging Machine Learning to Overcome Limitations in Quantum Algorithms (2024)

Laia Coronas Sala (1) et al.

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Awesome physics.chem-ph

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Key papers

physics.chem-ph

Awesome physics.chem-ph

Datasets & benchmarks

Key papers