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 793-804 of 3,656
Experimental and theoretical investigation of photoinduced electronic transitions and charge-transfer properties in a novel azo compound: (E)-1-((3-Methoxyphenyl)diazenyl)naphthalen-2-ol.
Belkafouf NEH, Chetioui S, Rahmani R, Al-Dossary O, Saidj M, Boubegra N, Chouaih A, Bousiakou LG, Issaoui N
Experimental and Theoretical Investigation of the Reaction between the Simplest Criegee Intermediate and Hydrogen Fluoride.
Chao W, Markus CR, Pham KT, Winiberg FAF, Percival CJ
Experimental determination of CO spectral line strengths and self-broadening coefficients at combustion-relevant temperatures.
Ruan S, Gao G, Wang Y, Huang W, Cai T
Experimental dipole moment prediction with a progressive 2D-3D hybrid framework and twin-pair-based diagnostic evaluation.
Ugurlu SY, He S
Experimental Setup for In Situ Determination of Conductivity-Porosity-Pressure Relationships during Compression of Solid Electrolytes and of Cathode Active Materials.
Miß V, Lange F, Staubitz S, Roling B
Experimental Study Redefines the Mechanism of Heptamethine Cyanine Phototruncation.
Khan NM, Glotz G, Okoročenkova J, Dostál J, Kloz M, Derks MTGM, Pereverzev AY, Neshchadin D, Roithová J, Klán P
Explainable Artificial Intelligence (XAI) and Molecular Modeling Techniques to Discover Putative HER2 Inhibitors.
Rampogu S, Balasubramaniyam T, Yoon CH, Kim Y, Kubiak JZ, Lee KW
Explainable machine learning reveals how molecular descriptors govern micropollutant degradation in UV/H(2)O(2) oxidation.
Nurhayati M, Kim S, Lee BJ, Shon HK, Cho J, Lee S
Explicitly correlated and CBS study of the internal rotation in CH(3)SH, CH(3)SD, CD(3)SH, CD(3)SD, (13)CH(3)SH, and CH(3)(34)SH molecules, including corrections on anharmonic ZPVE and relativistic effects.
A Pitsevich G, E Malevich A, S Baranau H, U Sapeshka U, A Kamnev A
Exploiting singlet fission in para-azaquinodimethane nanoaggregates with high energy triplets to trigger phototoxic reactive oxygen species.
Sorbelli E, Cesaretti A, Alebardi M, Cantoni R, Carloni M, Munzone C, Grasso A, Di Michele A, Calzoni E, Fortuna CG, Spalletti A, Bonaccorso C, Carlotti B
Exploiting Ultrathin Layer to Realize Simultaneous High Electroluminescence Efficiency and Color Quality in Hybrid White Organic Light-Emitting Diodes.
Deori U, Kumar V, Gandeepan P, Rajamalli P
Exploring allomelanin: A comparative analysis via natural product extraction and synthesis.
Aman S, Irie LM, Su S, Siwicka ZE, La Clair JJ, Kalaj BN, Latawiec EI, Karanjkar P, Wasielewski MR, Dhinojwala A, Burkart MD, Farha OK, Gianneschi NC