College of Sciences
Sorted by most recent date added to the index first, which may not be the same as publication date order.
2013 journal article
A Polarizable and Transferable PHAST N2Potential for Use in Materials Simulation
Journal of Chemical Theory and Computation, 9(12), 5550–5557.
2013 journal article
Investigating the Gas Sorption Mechanism in an rht-Metal–Organic Framework through Computational Studies
The Journal of Physical Chemistry C, 118(1), 439–456.
2013 journal article
Enhancement of CO2 selectivity in a pillared pcu MOM platform through pillar substitution
Chemical Communications, 49(16), 1606.
2013 journal article
Understanding Hydrogen Sorption in a Metal–Organic Framework with Open-Metal Sites and Amide Functional Groups
The Journal of Physical Chemistry C, 117(18), 9340–9354.
2013 journal article
Pillar substitution modulates CO2 affinity in “mmo” topology networks
Chemical Communications, 49(84), 9809.
2013 journal article
Solving the Many-Body Polarization Problem on GPUs: Application to MOFs
The Journal of Computational Science Education, 4(1), 30–34.
2013 journal article
A Polarizable and Transferable PHAST CO2 Potential for Materials Simulation
Journal of Chemical Theory and Computation, 9(12), 5421–5429.
2013 journal article
Efficient calculation of many-body induced electrostatics in molecular systems
The Journal of Chemical Physics, 139(18), 184112.
2013 journal article
A Robust Molecular Porous Material with High CO2 Uptake and Selectivity
Journal of the American Chemical Society, 135(30), 10950–10953.
2013 journal article
Porous materials with optimal adsorption thermodynamics and kinetics for CO2 separation
Nature, 495(7439), 80–84.
2013 journal article
Synthetic bacteriochlorins with integral spiro-piperidine motifs
New Journal of Chemistry, 37(4), 1157.
2013 journal article
Serendipitous synthetic entrée to tetradehydro analogues of cobalamins
New Journal of Chemistry, 37(12), 3964.
2013 journal article
Integrative Chemical–Biological Read-Across Approach for Chemical Hazard Classification
Chemical Research in Toxicology, 26(8), 1199–1208.
2013 journal article
Predicting Binding Affinity of CSAR Ligands Using Both Structure-Based and Ligand-Based Approaches
Journal of Chemical Information and Modeling, 53(8), 1915–1922.
2013 journal article
Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening
Journal of Chemical Information and Modeling, 53(2), 475–492.
2013 journal article
Using Graph Indices for the Analysis and Comparison of Chemical Datasets
Molecular Informatics, 32(9-10), 827–842.
2013 journal article
Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe
Chemical Science, 4(10), 3934.
2013 journal article
Near-IR phosphorescent metalloporphyrin as a photochemical upconversion sensitizer
Chemical Communications, 49(67), 7406.
2013 journal article
Orange-to-blue and red-to-green photon upconversion with a broadband absorbing copper(i) MLCT sensitizer
Chemical Communications, 49(34), 3537.
2013 journal article
Charge-Transfer and Ligand-Localized Photophysics in Luminescent Cyclometalated Pyrazolate-Bridged Dinuclear Platinum(II) Complexes
Organometallics, 32(14), 3819–3829.