Chemistry

College of Sciences

Works Published in 2013

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.

By: C. Cioce, K. McLaughlin, J. Belof & B. Space

Sources: Crossref, ORCID
Added: October 4, 2020

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.

By: T. Pham, K. Forrest, J. Eckert, P. Georgiev, A. Mullen, R. Luebke, A. Cairns, Y. Belmabkhout ...

Sources: Crossref, ORCID
Added: October 4, 2020

2013 journal article

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

Chemical Communications, 49(16), 1606.

By: P. Nugent, V. Rhodus, T. Pham, B. Tudor, K. Forrest, L. Wojtas, B. Space, M. Zaworotko

Sources: Crossref, ORCID
Added: September 19, 2020

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.

By: T. Pham, K. Forrest, P. Nugent, Y. Belmabkhout, R. Luebke, M. Eddaoudi, M. Zaworotko, B. Space

Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

Pillar substitution modulates CO2 affinity in “mmo” topology networks

Chemical Communications, 49(84), 9809.

By: M. Mohamed, S. Elsaidi, T. Pham, K. Forrest, B. Tudor, L. Wojtas, B. Space, M. Zaworotko

Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

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

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

By: B. Tudor & B. Space

Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

A Polarizable and Transferable PHAST CO2 Potential for Materials Simulation

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

By: A. Mullen, T. Pham, K. Forrest, C. Cioce, K. McLaughlin & B. Space

Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

Efficient calculation of many-body induced electrostatics in molecular systems

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

By: K. McLaughlin, C. Cioce, T. Pham, J. Belof & B. Space

Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

A Robust Molecular Porous Material with High CO2 Uptake and Selectivity

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

By: P. Nugent, V. Rhodus, T. Pham, K. Forrest, L. Wojtas, B. Space, M. Zaworotko

Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

Porous materials with optimal adsorption thermodynamics and kinetics for CO2 separation

Nature, 495(7439), 80–84.

By: P. Nugent, Y. Belmabkhout, S. Burd, A. Cairns, R. Luebke, K. Forrest, T. Pham, S. Ma ...

Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

Synthetic bacteriochlorins with integral spiro-piperidine motifs

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

By: K. Reddy, E. Lubian, M. Pavan, H. Kim, E. Yang, D. Holten, J. Lindsey

Sources: Crossref, ORCID
Added: September 6, 2020

2013 journal article

Serendipitous synthetic entrée to tetradehydro analogues of cobalamins

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

By: R. Deans, O. Mass, J. Diers, D. Bocian & J. Lindsey

Source: Crossref
Added: September 6, 2020

2013 journal article

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

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

By: Y. Low, A. Sedykh, D. Fourches, A. Golbraikh, M. Whelan, I. Rusyn, A. Tropsha

Source: Crossref
Added: August 28, 2020

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.

By: D. Fourches, E. Muratov, F. Ding, N. Dokholyan & A. Tropsha

Source: Crossref
Added: August 28, 2020

2013 journal article

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

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

By: L. Zhang, D. Fourches, A. Sedykh, H. Zhu, A. Golbraikh, S. Ekins, J. Clark, M. Connelly ...

Source: Crossref
Added: August 28, 2020

2013 journal article

Using Graph Indices for the Analysis and Comparison of Chemical Datasets

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

By: D. Fourches & A. Tropsha

Source: Crossref
Added: August 28, 2020

2013 journal article

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

Chemical Science, 4(10), 3934.

By: M. Nippe, R. Khnayzer, J. Panetier, D. Zee, B. Olaiya, M. Head-Gordon, C. Chang, F. Castellano, J. Long

Sources: Crossref, ORCID
Added: August 28, 2020

2013 journal article

Near-IR phosphorescent metalloporphyrin as a photochemical upconversion sensitizer

Chemical Communications, 49(67), 7406.

By: F. Deng, J. Sommer, M. Myahkostupov, K. Schanze & F. Castellano

Sources: Crossref, ORCID
Added: August 28, 2020

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.

By: C. McCusker & F. Castellano

Sources: Crossref, ORCID
Added: August 28, 2020

2013 journal article

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

Organometallics, 32(14), 3819–3829.

By: A. Chakraborty, J. Deaton, A. Haefele & F. Castellano

Sources: Crossref, ORCID
Added: August 28, 2020