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Computational Linker Design for Highly Crystalline Metal–Organic Framework NU-1000

Journal Article published 20 Sep 2017 in Chemistry of Materials volume 29 issue 19 on pages 8073 to 8081

Research funded by Basic Energy Sciences (DE-SC0012702)

Authors: Wei-Guang Liu, Donald G. Truhlar

Screened Electrostatic Interactions in Molecular Mechanics

Journal Article published 14 Oct 2014 in Journal of Chemical Theory and Computation volume 10 issue 10 on pages 4480 to 4487

Research funded by Basic Energy Sciences (DE-FG02-12ER16362)

Authors: Bo Wang, Donald G. Truhlar

Reaction of SO2with OH in the atmosphere

Journal Article published 2017 in Phys. Chem. Chem. Phys. volume 19 issue 11 on pages 8091 to 8100

Research funded by Basic Energy Sciences (DE-SC0015997)

Authors: Bo Long, Junwei Lucas Bao, Donald G. Truhlar

Does DFT+U mimic hybrid density functionals?

Journal Article published 8 Jul 2016 in Theoretical Chemistry Accounts volume 135 issue 8

Research funded by Basic Energy Sciences (DE-FG02-12ER16362)

Authors: Pragya Verma, Donald G. Truhlar

Rates of CO2 Mineralization in Geological Carbon Storage

Journal Article published 28 Aug 2017 in Accounts of Chemical Research volume 50 issue 9 on pages 2075 to 2084

Research funded by Basic Energy Sciences (DE-AC02-05CH11231)

Authors: Shuo Zhang, Donald J. DePaolo

Tuning the Adsorption of Polysulfides in Lithium–Sulfur Batteries with Metal–Organic Frameworks

Journal Article published 16 May 2017 in Chemistry of Materials volume 29 issue 11 on pages 4932 to 4939

Research funded by Basic Energy Sciences

Authors: Haesun Park, Donald J. Siegel

B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule

Journal Article published 14 Aug 2015 in Inorganic Chemistry volume 54 issue 17 on pages 8552 to 8559

Research funded by Basic Energy Sciences (DE-SC0008666)

Authors: Zoltan Varga, Donald G. Truhlar

The Nanoscale Basis of CO2 Trapping for Geologic Storage

Journal Article published 20 Aug 2015 in Environmental Science & Technology volume 49 issue 17 on pages 10265 to 10284

Research funded by Basic Energy Sciences

Authors: Ian C. Bourg, Lauren E. Beckingham, Donald J. DePaolo

Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires

Journal Article published 24 Jul 2017 in Journal of the American Chemical Society volume 139 issue 30 on pages 10410 to 10418

Research funded by Basic Energy Sciences (DE-SC0012702)

Authors: Ana E. Platero-Prats, Aaron B. League, Varinia Bernales, Jingyun Ye, Leighanne C. Gallington, Aleksei Vjunov, Neil M. Schweitzer, Zhanyong Li, Jian Zheng, B. Layla Mehdi, Andrew J. Stevens, Alice Dohnalkova, Mahalingam Balasubramanian, Omar K. Farha, Joseph T. Hupp, Nigel D. Browning, John L. Fulton, Donald M. Camaioni, Johannes A. Lercher, Donald G. Truhlar, Laura Gagliardi, Christopher J. Cramer, Karena W. Chapman

Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals

Journal Article published 27 Feb 2015 in ACS Catalysis volume 5 issue 4 on pages 2070 to 2080

Research funded by Basic Energy Sciences (DE-SC0012702)

Authors: Junwei Lucas Bao, Haoyu S. Yu, Kaining Duanmu, Maxim A. Makeev, Xuefei Xu, Donald G. Truhlar