Quantum Chemistry
8,661 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 145-156 of 8,661
A visualizable and widely applicable steric repulsion descriptor for guiding experimental chemistry.
Just GH, Lefebvre C, Rajamani A, Khartabil H, Pilmé J, Éric Hénon
A Water-Dispersible Perovskite-Magnetic Nanocomposite Platform for Efficient Dual-Modal Fluorescence/MR Imaging.
Liu L, Li X, Ren J, Chen L, Chen S, Yan G, Liu F, Huang J
Ab initio mixed polarizabilities responsible for the Raman-forbidden ν2 transition in carbon dioxide molecule.
Finenko AA, Chistikov DN, Kouzov AP
Ab Initio Polariton Spectra of ZnTPP Molecules Collectively Coupled Inside an Optical Cavity.
Weight BM, Rury AS, Shao Y, Huo P
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
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 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
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