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Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
Peverati, Roberto, Truhlar, Donald G.
Published in Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences (13.03.2014)
Published in Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences (13.03.2014)
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Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
Peverati, Roberto, Truhlar, Donald G
Published in The journal of physical chemistry letters (03.11.2011)
Published in The journal of physical chemistry letters (03.11.2011)
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An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
Peverati, Roberto, Truhlar, Donald G.
Published in Physical chemistry chemical physics : PCCP (14.10.2012)
Published in Physical chemistry chemical physics : PCCP (14.10.2012)
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Self-Interaction Error in Density Functional Theory: An Appraisal
Bao, Junwei Lucas, Gagliardi, Laura, Truhlar, Donald G
Published in The journal of physical chemistry letters (03.05.2018)
Published in The journal of physical chemistry letters (03.05.2018)
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Perspective: Kohn-Sham density functional theory descending a staircase
Yu, Haoyu S., Li, Shaohong L., Truhlar, Donald G.
Published in The Journal of chemical physics (07.10.2016)
Published in The Journal of chemical physics (07.10.2016)
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Revised M06 density functional for main-group and transition-metal chemistry
Wang, Ying, Verma, Pragya, Jin, Xinsheng, Truhlar, Donald G., He, Xiao
Published in Proceedings of the National Academy of Sciences - PNAS (09.10.2018)
Published in Proceedings of the National Academy of Sciences - PNAS (09.10.2018)
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Density functional theory for transition metals and transition metal chemistry
Cramer, Christopher J., Truhlar, Donald G.
Published in Physical chemistry chemical physics : PCCP (01.01.2009)
Published in Physical chemistry chemical physics : PCCP (01.01.2009)
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Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
Wang, Ying, Jin, Xinsheng, Yu, Haoyu S., Truhlar, Donald G., He, Xiao
Published in Proceedings of the National Academy of Sciences - PNAS (08.08.2017)
Published in Proceedings of the National Academy of Sciences - PNAS (08.08.2017)
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Unmasking Static Correlation Error in Hybrid Kohn–Sham Density Functional Theory
Zhang, Dayou, Truhlar, Donald G
Published in Journal of chemical theory and computation (08.09.2020)
Published in Journal of chemical theory and computation (08.09.2020)
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Multiconfiguration Pair-Density Functional Theory
Sharma, Prachi, Bao, Jie J, Truhlar, Donald G, Gagliardi, Laura
Published in Annual review of physical chemistry (20.04.2021)
Published in Annual review of physical chemistry (20.04.2021)
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