Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations
Friedrich, Joachim, Yu, Haoyu, Leverentz, Hannah R, Bai, Peng, Siepmann, J. Ilja, Truhlar, Donald G
Published in The journal of physical chemistry letters (20.02.2014)
Published in The journal of physical chemistry letters (20.02.2014)
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Journal Article
Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers
Dahlke, Erin E, Olson, Ryan M, Leverentz, Hannah R, Truhlar, Donald G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.05.2008)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.05.2008)
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Journal Article
Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning Coordinates
Wang, Bo, Yang, Ke R, Xu, Xuefei, Isegawa, Miho, Leverentz, Hannah R, Truhlar, Donald G
Published in Accounts of chemical research (16.09.2014)
Published in Accounts of chemical research (16.09.2014)
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Journal Article
Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers
Dahlke, Erin E, Leverentz, Hannah R, Truhlar, Donald G
Published in Journal of chemical theory and computation (01.01.2008)
Published in Journal of chemical theory and computation (01.01.2008)
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Journal Article
Assessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene
Leverentz, Hannah R, Truhlar, Donald G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.07.2008)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.07.2008)
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Journal Article
Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ
Papajak, Ewa, Leverentz, Hannah R, Zheng, Jingjing, Truhlar, Donald G
Published in Journal of chemical theory and computation (12.05.2009)
Published in Journal of chemical theory and computation (12.05.2009)
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Journal Article
Energetics of Atmospherically Implicated Clusters Made of Sulfuric Acid, Ammonia, and Dimethyl Amine
Leverentz, Hannah R, Siepmann, J. Ilja, Truhlar, Donald G, Loukonen, Ville, Vehkamäki, Hanna
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.05.2013)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.05.2013)
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Journal Article
Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results
Leverentz, Hannah R, Qi, Helena W, Truhlar, Donald G
Published in Journal of chemical theory and computation (12.02.2013)
Published in Journal of chemical theory and computation (12.02.2013)
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Journal Article
Water 16-mers and Hexamers: Assessment of the Three-Body and Electrostatically Embedded Many-Body Approximations of the Correlation Energy or the Nonlocal Energy As Ways to Include Cooperative Effects
Qi, Helena W., Leverentz, Hannah R., Truhlar, Donald G.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.05.2013)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.05.2013)
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Journal Article
Nitrogen and Sulfur Compounds in Atmospheric Aerosols: A New Parametrization of Polarized Molecular Orbital Model Chemistry and Its Validation against Converged CCSD(T) Calculations for Large Clusters
Fiedler, Luke, Leverentz, Hannah R, Nachimuthu, Santhanamoorthi, Friedrich, Joachim, Truhlar, Donald G
Published in Journal of chemical theory and computation (12.08.2014)
Published in Journal of chemical theory and computation (12.08.2014)
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Journal Article
Polarized Molecular Orbital Model Chemistry. 2. The PMO Method
Zhang, Peng, Fiedler, Luke, Leverentz, Hannah R, Truhlar, Donald G, Gao, Jiali
Published in Journal of chemical theory and computation (12.04.2011)
Published in Journal of chemical theory and computation (12.04.2011)
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Journal Article
Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ
Papajak, Ewa, Leverentz, Hannah R, Zheng, Jingjing, Truhlar, Donald G
Published in Journal of chemical theory and computation (08.12.2009)
Published in Journal of chemical theory and computation (08.12.2009)
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Journal Article
Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry
Isegawa, Miho, Fiedler, Luke, Leverentz, Hannah R, Wang, Yingjie, Nachimuthu, Santhanamoorthi, Gao, Jiali, Truhlar, Donald G
Published in Journal of chemical theory and computation (08.01.2013)
Published in Journal of chemical theory and computation (08.01.2013)
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Journal Article
Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentation Strategy
Kurbanov, Elbek K, Leverentz, Hannah R, Truhlar, Donald G, Amin, Elizabeth A
Published in Journal of chemical theory and computation (11.06.2013)
Published in Journal of chemical theory and computation (11.06.2013)
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Journal Article
Screened Electrostatically Embedded Many-Body Method
Tempkin, Jeremy O. B, Leverentz, Hannah R, Wang, Bo, Truhlar, Donald G
Published in The journal of physical chemistry letters (01.09.2011)
Published in The journal of physical chemistry letters (01.09.2011)
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Journal Article