Systematic improvement and applications of density functional theory in complex chemical systems
Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemistry, 2018. === Cataloged from PDF version of thesis. === Includes bibliographical references (pages 173-200). === Density functional theory (DFT) has become the de facto method for quantum mechanical simulations of molecules...
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| Format: | Others |
| Language: | English |
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Massachusetts Institute of Technology
2018
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| Online Access: | http://hdl.handle.net/1721.1/118283 |