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 253-264 of 3,656
Benchmarking Cantilever Torque Magnetometry as a Platform for Characterizing Molecular Qubits: A Case Study on Ni(II) Complexes.
Janetzki JT, Raza A, Briganti M, Duquennoy R, Barra AL, Toninelli C, Perfetti M, Sorace L
Benchmarking Orbital-Free Density-Potential Functional Theory of Electrified Metal-Solution Interfaces.
Li C, Wang X, Eikerling M, Huang J
Benzenehexathiol-Based Conjugated Coordination Polymers: A Decade of Breakthroughs in High Conductivity and Quantum Phenomena.
Huang X, Xu W
Benzoselenadiazole-Based Photosensitizers: Effect of Substituent Position on the Electrochemical, Photophysical, and Photochemical Properties.
Cabral MGB, Marek-Urban PH, Socha K, Urbanowicz KA, Decarli NO, Abatti PP, Erfurt K, Gallardo H, McClenaghan ND, Blacha-Grzechnik A, Ferreira M
Beyond 800 nm: recent progress in high-performance near-infrared thermally activated delayed fluorescence based OLEDs.
Li S, Zhou X, Xu L, Yu C, Liu J, Yan S, Ren Z
Beyond Dealumination: Does Fluorine Reshape Zeolitic Acidity?
Song L, Morlanés N, Abou Hamad E, Ruiz-Martínez J
Beyond electronic stabilization: towards a multicomponent conceptual density-functional theory for positron-driven bonding.
Chamorro E, De Proft F, Reyes A
Beyond Histone Demethylation: Mechanisms of N‑Alkyl Consecutive Oxidations by the Non-Heme Fe(II)/2-Oxoglutarate Oxygenase KDM6B.
Jaber Sathik Rifayee SB, Devadas S, Thomas MG, Varada B, Sommer E, Talaba C, Schofield C, Christov CZ
Beyond the cutoff: Hybrid ML/MM electrostatics for neural network potentials.
Haghiri S, Urbina AS, Slipchenko LV
Beyond the Score: Fixed-Budget Benchmarking of Virtual Screening Integration Strategies for Decision-Centric Drug Discovery.
Tomarchio EG, Buccheri R, Rescifina A
Beyond the Sum of Its Parts: Alkyl-Chain Engineering Unlocks Dopant-Free Pyrene-Based Antenna Molecules for Efficient Perovskite Solar Cells.
Feng X, Li S, Li J, Zhu Z, Liu W, Chen J, Wang X, Redshaw C, Ouyang X
Beyond the two-conformer model: boat conformers provide stereoselectivity in S(N)1-type glycosylations of manno-type donors.
Remmerswaal WA, Hoogers D, Schoenmakers J, Bickelhaupt FM, Hansen T, Codée JDC