Quantum Chemistry
3,656 papers from PubMed
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 121-132 of 3,656
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
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
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
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
Accurate, sensitive, and efficient chromatin accessibility quantification at target loci using UNIChro-seq.
Kono M, Hatano H, Asahara K, Nakano M, Bagherzadeh R, Kawashima T, Arakawa T, Sato M, Inokuchi H, Nishino T, Itamiya T, Takahashi H, Natsumoto B, Suzuki A, Yamamoto K, Ishigaki K