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Chemical science, ISSN 2041-6520, 08/2016, Volume 7, Issue 8, pp. 5032 - 5051
Kohn-Sham density functionals are widely used; however, no currently available exchange-correlation functional can predict all chemical properties with... 
catalysis (heterogeneous), materials and chemistry by design, synthesis (novel materials)
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 06/2014, Volume 16, Issue 22, pp. 10310 - 10344
Recent developments in the fragment molecular orbital (FMO) method for theoretical formulation, implementation, and application to nano and biomolecular... 
Models, Molecular | Quantum Theory | Proteins - chemistry | Chemistry, Pharmaceutical | Nanotechnology | Electrons
Journal Article
IUCrJ, ISSN 2052-2525, 2017, Volume 4, Issue Pt 5, pp. 575 - 587
The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by... 
energy frameworks | intermolecular interactions | coordination compounds | CrystalExplorer | model energies | open-shell systems | Coordination compounds | Properties | Structure | Crystals | Testing | Organic salts | Energy use | Hafnium | Ion pairs | Dipole moments | Crystal structure
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2019, Volume 40, Issue 10, pp. 1172 - 1184
Chemical systems with open‐shell electronic structure have been gaining attention these days. Their potential applications in first‐row transition metal... 
spin natural orbital | exchange interaction | open‐shell calculation | spin density | electronic structure | open-shell calculation | MOLDEN | UNRESTRICTED HARTREE-FOCK | CHARACTER | CLOSED-SHELL | CHEMISTRY, MULTIDISCIPLINARY | HYDROCARBON | ATOM | Catalysis | Transition metal compounds | Free radicals (Chemistry) | Analysis
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2016, Volume 116, Issue 23, pp. 1772 - 1782
We investigate the open‐shell systems of the methyl radical, the allyl radical and molecular oxygen using Monte Carlo configuration interaction. We look at... 
open‐shell states | stochastic methods | configuration interaction | electronic structure | open-shell states | TRANSITION | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | QUANTUM SCIENCE & TECHNOLOGY | SPIN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENCE
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2012, Volume 8, Issue 12, pp. 4968 - 4988
Journal Article