Quantum Chemistry
9,662 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 673-684 of 9,662
Competition between predissociation and autoionization in molecular hydrogen above the ionization threshold: A high-resolution spectroscopy and velocity map imaging study.
Wang J, Han X, Cui X, Xu F
Competitive cell transplantation in rat mammary tissue and its use for radiation-induced cell competition and tumor clonality assays.
Nagata K, Nishimura-Yano Y, Hosoki A, Kudo KI, Daino K, Nishimura M, Imaoka T
Complete set of isodesmic reactions for the accurate thermochemistry of three- and four-atom CNO-compounds.
Khursan SL, Akhmetshina ES
Compounds With Allene Moiety as a Component in the [3+2] Cycloaddition Reactions: A Molecular Electron Density Theory Study
Nikola Samborek, Olaf Kukulski, Agnieszka Kącka‐Zych
Comprehensive Comparison of Molecular Fragmentation Schemes for Proteins.
Rüther K, Bunge K, Hilmer LM, Hellmers J, König C
Comprehensive pKa Data Augmentation from Limited Real Data through an Engineered Models-Quantum Framework
Wang Rui, Liu Dinghao
Computable measures of fermionic non-Gaussianity from the covariance matrix
Poetri Sonya Tarabunga, Bernhard Jobst, Raúl Morral-Yepes, Marc Langer, Barbara Kraus, Frank Pollmann, Sheng-Hsuan Lin
Computation of Partial Auger Decay Widths from Complex-Valued Equation-of-Motion Coupled-Cluster Energies.
Matz F, Gkogkos A, Jagau TC
Computational and Spectroscopic Insights Into the Rice Bran Derived Glu‐Gln‐Arg‐Pro‐Arg Pentapeptide as an Anticancer Agent: A <scp>DFT</scp> , Molecular Docking, and Molecular Dynamics Study
Gozde Yilmaz, Sefa Celik, Aysen E. Ozel, Sevim Akyuz
Computational assessment of the antioxidant activity of maculosin: a theoretical approach.
Trang HTT, Thuy PT, Ha NX
Computational carrier dynamics across heterojunction interface between hole injection and transport layers in quantum-dot light-emitting diodes.
Jung SM, Kim Y, Jo JW, Thelen DM, Mlejnek M, Zhang C, Kim JM
Computational design of ESIPT-based molecular photoswitches: Electronic structure and quantum transport properties of salicylideneaniline derivatives
Pengcheng Zhang, Wenjie Shi, Songfang Han, Zhendong Li, Yubing Si