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 361-372 of 9,662
Aromatic Residues Tune Excited-State Proton-Coupled Electron Transfer in BLUF Domains: Insights from CASPT2/MM Calculations.
Pan GN, Xie BB, Fang Q, Fang WH, Cui G
Aromaticity-Engineered Open-Shell Radical Anions for Air-Stable Doublet Emission in N-Annulated Perylene Diimide.
Kim J, Lee S, Kim MJ, Ahn M, Wee KR
Artificial intelligence: Catalyzing a new era in pancreatic cancer cure.
Wang J, Luo W, Zhang M, Wang Y, Ye L, Qiu JD, Liu Y, Weng G, Liu T, Cao Z, Yang G, Huang H, Xiao J, You L, Zhang T, Zhao Y
ASH: A Multi-Scale, Multi-Theory Modeling Program.
Bjornsson R
Assessing Constrained Nuclear-Electronic Orbital Theory for the Floppy CH5+ Ion: Geometry-Dependent Zero-Point Effects on Structure, Hydrogen Rearrangement Dynamics, and Simulated IR Spectra.
Wang Y, Chen Z, Zhang Y, Sibert EL 3rd, Yang Y
Assessing Fluoroacetate Defluorination Potential across Diverse Enzymes Using Quantum Chemistry.
Madushanka A, Jayathilake C, Premathilaka N, Fernando E, Kraka E
Assessing the impact of carbamate insecticide aminocarb on human plasma protein through biophysical and computational methods.
Singh S, Gopi P, Sharma P, Rani MSS, Singh P, Yadav A, Gupta N, Pandya P, Raza T, Ali MS
Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction.
Hinostroza Caldas A, Kokorin A, Tkatchenko A, Medrano Sandonas L
Assessing the Practical Feasibility of the Clader-Jacobs-Sprouse Quantum Algorithm for Calculating Radar Cross Sections
Edward Parker, Nicholas A. O'Donoughue, Alvin Moon, Nicolas M. Robles
Assessment of Energy Effects Determining cis-trans Proline Isomerization in Dipeptides.
Díaz N, López R, Martín-Pendás Á, Suárez D
Assessment of halloysite clay nanotubes as adsorbents for removing tetracycline hydrochloride from contaminated aqueous systems via experimental study and SQM calculations.
Silva MRL, Pereira AVS, Câmara ABF, Moura HOMA, Silva SRB, de Souza MAF, Bertolino LC, Ballesteros-Plata D, Rodríguez-Castellón E, de Carvalho LS
Assessment of quantum chemical predictors for anti-colorectal cancer agents using QSAR modeling.
Alharbi Y, Yadav K, Alkwai LM, Dutta D, Abumalek A