Angela K. Wilson - Dissemin

Papers authored by Angela K. Wilson

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2020 Thanh T. Lai, Yiğitcan Eken

, Angela K. Wilson

Binding of Per- and Polyfluoroalkyl Substances to the Human Pregnane X Receptor

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Junwei Lucas Bao

, Bradley K. Welch, Inga S. Ulusoy

, Xin Zhang

, Xuefei Xu

, Angela K. Wilson

, Donald G. Truhlar

Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium–Ligand Bonds

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Yiğitcan Eken, Nuno M. S. Almeida, Cong Wang, Angela K. Wilson

SAMPL7: Host–guest binding prediction by molecular dynamics and quantum mechanics

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Prajay Patel, David M. Kuntz, Michael R. Jones, Bernard R. Brooks, Angela K. Wilson

SAMPL6 logP challenge: machine learning and quantum mechanical approaches

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2019 Andrew Mahler, John J. Determan

, Angela K. Wilson

Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)

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Venkatesan S. Thimmakondu

, Inga Ulusoy, Angela K. Wilson

, Amir Karton

Theoretical Studies of Two Key Low-Lying Carbenes of C5H2 Missing in the Laboratory

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2018 Christopher O. Obondi, Gary N. Lim, Youngwoo Jang, Prajay Patel

, Angela K. Wilson

, Prashanth K. Poddutoori

, Francis D’Souza

Charge Stabilization in High-Potential Zinc Porphyrin-Fullerene via Axial Ligation of Tetrathiafulvalene

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2017 John J. Determan

, Katelyn Poole, Giovanni Scalmani, Michael J. Frisch, Benjamin G. Janesko

, Angela K. Wilson

Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

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2016 Zainab H. A. Alsunaidi, Angela K. Wilson

DFT and ab initio composite methods: Investigation of oxygen fluoride species

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Michael R. Jones, Bernard R. Brooks, Angela K. Wilson

Partition coefficients for the SAMPL5 challenge using transfer free energies

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Angela K. Wilson

Reaction: Fundamental Science and Academic-Industrial Partnerships

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Christopher South, George Schoendorff

, Angela K. Wilson

Dissociation energy and electronic structure of the low valent lanthanide compound NdF+

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Stephanie Grimmel, George Schoendorff

, Angela K. Wilson

Gauging the Performance of Density Functionals for Lanthanide-Containing Molecules

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Jiaqi Wang, Lily Liu, Angela K. Wilson

Oxidative Cleavage of the β-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals

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Christopher South, Avijit Shee, Debashis Mukherjee, Angela K. Wilson

, Trond Saue

4-Component relativistic calculations of L3ionization and excitations for the isoelectronic species UO22+, OUN+and UN2

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C. Peterson, D. A. Penchoff, A. K. Wilson

Prediction of Thermochemical Properties Across the Periodic Table

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2015 Charles Peterson, Deborah A. Penchoff

, Angela K. Wilson

Ab initio approaches for the determination of heavy element energetics: Ionization energies of trivalent lanthanides (Ln = La-Eu)

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Jiaqi Wang, Sivabalan Manivasagam, Angela K. Wilson

Multireference Character for 4d Transition Metal-Containing Molecules

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Rebecca Weber, Angela K. Wilson

Do composite methods achieve their target accuracy?

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George Schoendorff

, Alexis R. Morris, Emily D. Hu, Angela K. Wilson

A Computational Study on the Ground and Excited States of Nickel Silicide

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Papers authored by Angela K. Wilson