Quantum Chemistry
9,538 papers
Quantum Chemistry Research Context
This Quantum Articles category organizes published quantum research papers so readers can browse focused work by topic, source, and year.
Showing 205-216 of 9,538
Ab initio potential energy surface of NC(4)N-He: rotationally inelastic collisions and rate coefficients.
Kaur G, Chahal P, Dhilip Kumar TJ
Ab Initio Random Matrix Theory of Molecular Electronic Structure
Zhen Tao, Victor Galitski
Abiotic Peptide-Like Bond Formation in Gas-Phase Nitrile-Water Clusters Driven by Vacuum Ultraviolet Photoionization.
Li Y, Gao J, Guan J, He J, Xie M, Hu Y
Abnormal Chiral Coupling for Efficient and Stable Reduced-Dimensional Perovskite Emitters.
Li Z, Duan X, Meng H, Man T, Gong N, Li LH, Zhou Z, Wang C, Bai G, Chen Z, Su Z, Gao X, Liu X, Shen W, Qin W, Gao P, Wang Y, Zhang L, Tan PH, Chen H, Qiu J, Sun Y, Xu B
Accelerated "On-the-Fly" Coupled-Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on An Asymmetric Proton.
Spura T, Elgabarty H, Kühne TD
Accelerated Screening of Halide Double Perovskites via Hybrid Density Functional Theory and Machine Learning for Thermoelectric Energy Conversion
Souraya Goumri‐Said, Ghouti Abdellaoui, Mohammed Benali Kanoun
Accelerating geometry optimization via Grassmann-DIIS extrapolation.
Song Z, Lao KU
Accuracy and Resource Advantages of Quantum Eigenvalue Estimation with Non-Hermitian Transcorrelated Electronic Hamiltonians.
Uvarov A, Izmaylov AF
Accuracy-Cost Trade-offs for Reference VQE Calculations of H$_2$ on IBM Quantum Hardware
Julen Larrucea, Marita Oliv, Jeanette Lorenz
Accurate and Affordable Vibrational Spectra of Large Molecules: Primary, Auxiliary, and Spectator Modes in a Perturb-then-Diagonalize Framework.
Barone V, Lazzari F, Mendolicchio M
Accurate Core-Level Ionization Energies from an Affordable Second-Order Approach.
Mester D, Kállay M
Accurate Equilibrium Structures of Organic Radicals Made Accessible with Local-Correlation-Enhanced Pisa Composite Schemes.
Crisci L, Lazzari F, Barone V