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The Journal of Physical Chemistry. A|November 24, 2011
Toward accurate theoretical thermochemistry of first row transition metal complexesWanyi Jiang, Nathan J DeYonker, John J Determan, et al.
Physical Chemistry Chemical Physics : PCCP|February 16, 2016
4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO2(2+), OUN(+) and UN2Christopher South, Avijit Shee, Debashis Mukherjee, et al.
Journal of Computer-Aided Molecular Design|November 5, 2020
SAMPL7: Host-guest binding prediction by molecular dynamics and quantum mechanicsYiğitcan Eken, Nuno M S Almeida, Cong Wang, et al.
The Journal of Physical Chemistry. A|July 13, 2006
Electronic structure of mercury oligomers and exciplexes: models for long-range/multicenter bonding in phosphorescent transition-metal compoundsMohammad A Omary, Pankaj Sinha, Paul S Bagus, et al.
The Journal of Physical Chemistry. A|August 25, 2015
A Computational Study on the Ground and Excited States of Nickel SilicideGeorge Schoendorff, Alexis R Morris, Emily D Hu, et al.
Journal of Chemical Theory and Computation|December 2, 2015
Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) MoleculesNathan J DeYonker, Benjamin Mintz, Thomas R Cundari, et al.
The Journal of Chemical Physics|July 9, 2021
Multireference calculations on the ground and lowest excited states and dissociation energy of LuFNuno M S Almeida, Timothé R L Melin, Angela K Wilson
The Journal of Chemical Physics|October 23, 2021
Multi-configuration electron-nuclear dynamics: An open-shell approachCong Wang, Inga S Ulusoy, Lucas E Aebersold, et al.
Journal of Chemical Theory and Computation|May 10, 2017
Efficacy of Density Functionals and Relativistic Effective Core Potentials for Lanthanide-Containing Species: The Ln54 Molecule SetLucas E Aebersold, Stephen H Yuwono, George Schoendorff, et al.
Environmental Science & Technology|July 10, 2025
Adsorption and Dynamic Characteristics of PFAS Mixtures with Kaolinite: Molecular Insights into the Impact of Chain Length and Functional GroupNarasimhan Loganathan, Christina E Schumm, Mary K O'Reilly, et al.
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