Chemistry

A Polarizable and Transferable PHAST N2Potential for Use in Materials Simulation

Journal of Chemical Theory and Computation, 9(12), 5550–5557.

Investigating the Gas Sorption Mechanism in an rht-Metal–Organic Framework through Computational Studies

The Journal of Physical Chemistry C, 118(1), 439–456.

Enhancement of CO2 selectivity in a pillared pcu MOM platform through pillar substitution

Chemical Communications, 49(16), 1606.

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.

Pillar substitution modulates CO2 affinity in “mmo” topology networks

Chemical Communications, 49(84), 9809.

Solving the Many-Body Polarization Problem on GPUs: Application to MOFs

The Journal of Computational Science Education, 4(1), 30–34.

A Polarizable and Transferable PHAST CO2 Potential for Materials Simulation

Journal of Chemical Theory and Computation, 9(12), 5421–5429.

Efficient calculation of many-body induced electrostatics in molecular systems

The Journal of Chemical Physics, 139(18), 184112.

A Robust Molecular Porous Material with High CO2 Uptake and Selectivity

Journal of the American Chemical Society, 135(30), 10950–10953.

Porous materials with optimal adsorption thermodynamics and kinetics for CO2 separation

Nature, 495(7439), 80–84.

Synthetic bacteriochlorins with integral spiro-piperidine motifs

New Journal of Chemistry, 37(4), 1157.

Serendipitous synthetic entrée to tetradehydro analogues of cobalamins

New Journal of Chemistry, 37(12), 3964.

Integrative Chemical–Biological Read-Across Approach for Chemical Hazard Classification

Chemical Research in Toxicology, 26(8), 1199–1208.

Predicting Binding Affinity of CSAR Ligands Using Both Structure-Based and Ligand-Based Approaches

Journal of Chemical Information and Modeling, 53(8), 1915–1922.

Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening

Journal of Chemical Information and Modeling, 53(2), 475–492.

Using Graph Indices for the Analysis and Comparison of Chemical Datasets

Molecular Informatics, 32(9-10), 827–842.

Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe

Chemical Science, 4(10), 3934.

Near-IR phosphorescent metalloporphyrin as a photochemical upconversion sensitizer

Chemical Communications, 49(67), 7406.

Orange-to-blue and red-to-green photon upconversion with a broadband absorbing copper(i) MLCT sensitizer

Chemical Communications, 49(34), 3537.

Charge-Transfer and Ligand-Localized Photophysics in Luminescent Cyclometalated Pyrazolate-Bridged Dinuclear Platinum(II) Complexes

Organometallics, 32(14), 3819–3829.