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Lehtola, Susi

TitleChemist Postdoc Fellow
InstitutionLawrence Berkeley National Lab
DepartmentChemical Sciences
Address1 Cyclotron Road
Berkeley CA 94720
Phone510/642-5957
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    Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Researchers can login to make corrections and additions, or contact us for help.
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    1. Lehtola S, Tubman NM, Whaley KB, Head-Gordon M. Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation. J Chem Phys. 2017 Oct 21; 147(15):154105. PMID: 29055342.
      View in: PubMed
    2. Jónsson EÖ, Lehtola S, Puska M, Jónsson H. Theory and Applications of Generalized Pipek-Mezey Wannier Functions. J Chem Theory Comput. 2017 Feb 14; 13(2):460-474. PMID: 28099002.
      View in: PubMed
    3. Lehtola S, Parkhill J, Head-Gordon M. Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models. J Chem Phys. 2016 Oct 07; 145(13):134110. PMID: 27782439.
      View in: PubMed
    4. Lehtola S, Jónsson EÖ, Jónsson H. Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory. J Chem Theory Comput. 2016 Sep 13; 12(9):4296-302. PMID: 27467900.
      View in: PubMed
    5. Lehtola S, Head-Gordon M, Jónsson H. Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations. J Chem Theory Comput. 2016 Jul 12; 12(7):3195-207. PMID: 27232582.
      View in: PubMed
    6. Lehtola S, Jónsson H. Correction to variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitals. J Chem Theory Comput. 2015 Oct 13; 11(10):5052-3. PMID: 26574290.
      View in: PubMed
    7. Niskanen J, Sahle CJ, Juurinen I, Koskelo J, Lehtola S, Verbeni R, Müller H, Hakala M, Huotari S. Protonation Dynamics and Hydrogen Bonding in Aqueous Sulfuric Acid. J Phys Chem B. 2015 Sep 03; 119(35):11732-9. PMID: 26284898.
      View in: PubMed
    8. Rossi TP, Lehtola S, Sakko A, Puska MJ, Nieminen RM. Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets. J Chem Phys. 2015 Mar 07; 142(9):094114. PMID: 25747068.
      View in: PubMed
    9. Lehtola S, Jónsson H. Correction to variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitals. J Chem Theory Comput. 2015 Feb 10; 11(2):839. PMID: 26579608.
      View in: PubMed
    10. Lehtola S. Automatic algorithms for completeness-optimization of Gaussian basis sets. J Comput Chem. 2015 Feb 15; 36(5):335-47. PMID: 25487276.
      View in: PubMed
    11. Lehtola S, Jónsson H. Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals. J Chem Theory Comput. 2014 Dec 09; 10(12):5324-37. PMID: 26583216.
      View in: PubMed
    12. Lehtola S, Jónsson H. Pipek-Mezey Orbital Localization Using Various Partial Charge Estimates. J Chem Theory Comput. 2014 Feb 11; 10(2):642-9. PMID: 26580041.
      View in: PubMed
    13. Lehtola S, Jónsson H. Unitary Optimization of Localized Molecular Orbitals. J Chem Theory Comput. 2013 Dec 10; 9(12):5365-72. PMID: 26592274.
      View in: PubMed
    14. Sahle CJ, Sternemann C, Schmidt C, Lehtola S, Jahn S, Simonelli L, Huotari S, Hakala M, Pylkkänen T, Nyrow A, Mende K, Tolan M, Hämäläinen K, Wilke M. Microscopic structure of water at elevated pressures and temperatures. Proc Natl Acad Sci U S A. 2013 Apr 16; 110(16):6301-6. PMID: 23479639; PMCID: PMC3631681.
    15. Lehtola S, Manninen P, Hakala M, Hämäläinen K. Contraction of completeness-optimized basis sets: application to ground-state electron momentum densities. J Chem Phys. 2013 Jan 28; 138(4):044109. PMID: 23387570.
      View in: PubMed
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