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Symplectic algorithm for use in computing the time-independent Schrödinger equation

Journal Article published 27 Nov 2001 in International Journal of Quantum Chemistry volume 87 issue 1 on pages 1 to 11

Research funded by National Natural Science Foundation of China | Special Funds for Major State Basic Research Projects

Authors: Xue-Shen Liu, Li-Wei Su, Pei-Zhu Ding

An Efficient Algorithm for Automatic Structure Optimization in X-ray Standing-Wave Experiments

Journal Article published Jan 2019 in Journal of Electron Spectroscopy and Related Phenomena volume 230 on pages 10 to 20

Research funded by Director, Office of Science | Basic Energy Sciences | Division of Chemical Sciences | Geosciences and Biosciences of the US Department of Energy | Basic Energy Sciences Division of Materials Physics and Engineering | U.S. Department of Energy | Office of Science, Office of Advanced Scientific Computing Research | Applied Mathematics

Authors: Osman Karslıoğlu, Mathias Gehlmann, Juliane Müller, Slavomír Nemšák, James A. Sethian, Ajith Kaduwela, Hendrik Bluhm, Charles Fadley

The correlation Consistent composite Approach: The spin contamination effect on an MP2-based composite methodology

Journal Article published Feb 2011 in Chemical Physics Letters volume 504 issue 1-3 on pages 88 to 94

Research funded by National Science Foundation (CHE-0809762) | University of North Texas Faculty Research Grant Program | NSF (CHE-0741936) | Academic Computing Services at the University of North Texas on the UNT Research Cluster | United States Department of Energy | Center for Advanced Scientific Computing and Modeling (CASCaM) | Texas Academy of Mathematics and Science (TAMS)

Authors: T. Gavin Williams, Nathan J. DeYonker, Bryan S. Ho, Angela K. Wilson

A generalized multi-dimensional mathematical model for charging and discharging processes in a supercapacitor

Journal Article published Jun 2014 in Journal of Power Sources volume 256 on pages 369 to 382

Research funded by Laboratory Directed Research and Development Program of Oak Ridge National Laboratory | Applied Mathematics Program of U. S. DOE's Advanced Scientific Computing Research (ASCR) office | ORNL/ORISE Post-doctoral Program | Nuclear Energy office of U. S. Department of Energy

Authors: S. Allu, B. Velamur Asokan, W.A. Shelton, B. Philip, S. Pannala

Computing enthalpy-entropy interplay for isomeric fullerenes

Journal Article published 2004 in International Journal of Quantum Chemistry volume 99 issue 5 on pages 640 to 653

Research funded by Japan Society for the Promotion of Science | National Science Council, Taiwan, Republic of China | Alexander von Humboldt-Stiftung

Authors: Z. Slanina, X. Zhao, F. Uhlík, S.-L. Lee, L. Adamowicz

Computing optical properties of ultra-thin crystals

Journal Article published 19 Feb 2016 in Wiley Interdisciplinary Reviews: Computational Molecular Science volume 6 issue 4 on pages 351 to 368

Research funded by Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation

Authors: H. Sahin, E. Torun, C. Bacaksiz, S. Horzum, J. Kang, R. T. Senger, F. M. Peeters

Quantum mechanics and molecular computing: Mutual implications

Journal Article published 12 Mar 1988 in International Journal of Quantum Chemistry volume 34 issue S15 on pages 287 to 301

Authors: Michael Conrad

Quantum molecular computing: The self-assembly model

Journal Article published 14 Mar 1992 in International Journal of Quantum Chemistry volume 44 issue S19 on pages 125 to 143

Authors: Michael Conrad

Ab initio simulations of liquid electrolytes for energy conversion and storage

Journal Article published 10 Oct 2018 in International Journal of Quantum Chemistry volume 119 issue 1 on page e25795

Research funded by U.S. Department of Energy (DE-AC52-07NA27344) | Office of Energy Efficiency and Renewable Energy | Fuel Cell Technologies Office | The Scientific Discovery through Advanced Computing (SciDAC) | LLNL Laboratory Directed Research and Development Program (18-LW-064) | Office of Science | Advanced Scientific Computing Research and Basic Energy Sciences

Authors: Tuan Anh Pham

IUTAM

Journal Article published 1974 in Applied Scientific Research volume 29 issue 1 on pages 240 to 240