Quantum Chemistry
277 papers for year 2019
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 157-168 of 277
ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory
Edward B. Linscott, Daniel J. Cole, Nicholas D. M. Hine, Michael C. Payne, Cédric Weber
Open quantum systems in thermal non-ergodic environments
Carlos A. Parra-Murillo, Max Bramberger, Claudius Hubig, Inés de Vega
Optical Activity from the Exciton Aharonov-Bohm Effect: A Floquet Engineering Approach
Kai Schwennicke, Joel Yuen-Zhou
Optimal coupling of HoW$_{10}$ molecular magnets to superconducting circuits near spin clock transitions
Ignacio Gimeno, Víctor Rollano, David Zueco, Yan Duan, Marina C. de Ory, Alicia Gomez, Alejandro Gaita-Ariño, Carlos Sánchez-Azqueta, Thomas Astner, Daniel Granados, Stephen Hill, Johannes Majer, Eugenio Coronado, Fernando Luis
Optimal diffuse augmented atomic basis sets for extrapolation of the correlation energy
António J. C. Varandas, Fernando N. N. Pansini
Optimized Geometry, Charge Distributions, Frontier Molecular Orbital Analysis and NLO Efficiency of BIS (4-Methoxyanilinium) Adipate by Quantum Chemical Calculations
Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India, and Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India., V. Siva, A. Shameem, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India, and Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India., A. Murugan, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India, and Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India., S. Athimoolam, Department of Physics, University College of Engineering Nagercoil, Anna University, Nagercoil- 629 004, India, S. Asath Bahadur, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India, and Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India
Orbital optimized unitary coupled cluster theory for quantum computer
Wataru Mizukami, Kosuke Mitarai, Yuya O. Nakagawa, Takahiro Yamamoto, Tennin Yan, Yu-ya Ohnishi
Orbital-dependent backflow wave functions for real-space quantum Monte Carlo
Markus Holzmann, Saverio Moroni
Ordering of Trotterization: Impact on Errors in Quantum Simulation of Electronic Structure
Andrew Tranter, Peter J. Love, Florian Mintert, Nathan Wiebe, Peter V. Coveney
Orientational order parameters for arbitrary quantum systems
Michael te Vrugt, Raphael Wittkowski
Paramagnetic NMR in solution and the solid state.
Pell AJ, Pintacuda G, Grey CP
Path integral discussion of the improved Tietz potential 1
A. Khodja, F. Benamira, L. Guechi