Quantum Chemistry
9,538 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 349-360 of 9,538
Arginine can either suppress or promote the aggregation of egg white proteins depending on solution conditions.
Nakamura T, Nomoto A, Tomita S, Ura T, Shiraki K
Aromatic molecular emitters in a hexagonal boron nitride stack
Tianyu Fang, Ricardo Gioia Alvarez, Babak Behjati, Moritz Scharfstädt, Max Masuhr, Bo Deng, Noah Henseler, Andrea Bergschneider, Stefan Linden, Christian Schäfer, Daqing Wang
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