Projects per year
Personal profile
Expertise related to UN SDGs
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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Projects and Grants
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Multiconfiguration Pair-Density Functional Theory for Magnetic Systems
Gagliardi, L. & Truhlar, D. G.
9/15/20 → 9/14/24
Project: Research project
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Multi-configuration pair-density functional theory for c
Gagliardi, L. & Truhlar, D. G.
8/1/18 → 7/31/21
Project: Research project
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Predictive Hierarchical Modeling of Chemical Separations
Siepmann, I., Cramer, C., Gagliardi, L., Truhlar, D. G. & Tsapatsis, M.
9/1/12 → 8/31/21
Project: Research project
Research output
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Chapter 8: Semiclassical Multidimensional Tunnelling Calculations
Truhlar, D. G., 2021, Tunnelling in Molecules: Nuclear Quantum Effects from Bio to Physical Chemistry. Kastner, J. & Kozuch, S. (eds.). 18 ed. Royal Society of Chemistry, p. 261-282 22 p. (RSC Theoretical and Computational Chemistry Series; vol. 2021-January, no. 18).Research output: Chapter in Book/Report/Conference proceeding › Chapter
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Erratum: Dual Lithiophilic Structure for Uniform Li Deposition (ACS Appl. Mater. Interfaces (2019) 11:11 (10616−10623) DOI: 10.1021/acsami.8b19654)
Yuan, S., Bao, J. L., Li, C., Xia, Y., Truhlar, D. G. & Wang, Y., 2021, (Accepted/In press) In: ACS Applied Materials and Interfaces.Research output: Contribution to journal › Comment/debate › peer-review
Open Access -
Permutationally Restrained Diabatization by Machine Intelligence
Shu, Y., Varga, Z., Sampaio De Oliveira-Filho, A. G. & Truhlar, D. G., 2021, (Accepted/In press) In: Journal of Chemical Theory and Computation.Research output: Contribution to journal › Article › peer-review
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Analytic gradients for state-averaged multiconfiguration pair-density functional theory
Scott, T. R., Hermes, M. R., Sand, A. M., Oakley, M. S., Truhlar, D. G. & Gagliardi, L., Jul 7 2020, In: Journal of Chemical Physics. 153, 1, 014106.Research output: Contribution to journal › Article › peer-review
Open Access -
A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory
Pandharkar, R., Hermes, M. R., Truhlar, D. G. & Gagliardi, L., Dec 3 2020, In: Journal of Physical Chemistry Letters. 11, 23, p. 10158-10163 6 p.Research output: Contribution to journal › Article › peer-review