Quantum Chemistry
658 papers for year 2024
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 13-24 of 658
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn
Wenjia Luo, William A. Goddard
A Liquid-Core Fiber Platform for Classical and Entangled Two-Photon Absorption Measurements
Kristen M. Parzuchowski, Michael D. Mazurek, Charles H. Camp, Martin J. Stevens, Ralph Jimenez
A Machine Learning Force Field for Bio-Macromolecular Modeling Based on Quantum Chemistry-Calculated Interaction Energy Datasets
Zhen-Xuan Fan, Sheng D. Chao
A methodical approach to evaluate the potential of Quantum Computing for Manufacturing Simulations
Stefan Schröder, João Felipe, Sven Danz, Pascal Kienast, Alessandro Ciani, Philipp Ganser, Thomas Bergs
A molecular dynamics framework coupled with smoothed particle hydrodynamics for quantum plasma simulations
Thomas Campbell, Pontus Svensson, Brett Larder, Daniel Plummer, Sam M. Vinko, Gianluca Gregori
A New Metal-Free Molecular Perovskite-Related Single Crystal with Quantum Wire Structure for High-Performance X-Ray Detection.
Cui Q, Liu X, Li N, Zeng H, Chu D, Li H, Song X, Xu Z, Liu Y, Zhu H, Zhao K, Liu SF
A novel Kagome uud-ddu spin order in Heisenberg spin-1/2 Clinoatacamite Cu$_4$(OH)$_6$Cl$_2$, the parent compound of Herbertsmithite
X. G. Zheng, M. Hagihala, I. Yamauchi, E. Nishibori, T. Honda, T. Yuasa, C. -N. Xu
A Numerical Simulation Study of the Impact of Kesterites Hole Transport Materials in Quantum Dot-Sensitized Solar Cells Using SCAPS-1D
Sindisiwe Jakalase, Azile Nqombolo, Edson L. Meyer, Mojeed A. Agoro, Nicholas Rono
A phase-space view of vibrational energies without the Born-Oppenheimer framework
Xuezhi Bian, Cameron Khan, Titouan Duston, Jonathan Rawlinson, Robert G. Littlejohn, Joseph E. Subotnik
A physics-inspired evolutionary machine learning method: from the Schrödinger equation to an orbital-free-DFT kinetic energy functional
Juan I. Rodriguez, Ulises A. Vergara-Beltran
A Primer on 2D Descriptors in Selectivity Modeling for Asymmetric Catalysis.
Sidorov P, Tsuji N
A quantum approach for optimal control
Hirmay Sandesara, Alok Shukla, Prakash Vedula