John Biswakarma	Robust determination of reduction potentials in systems containing [4Fe-4S] clusters
Dhabih Chulhai	Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems
* Sara Dampf	Analysis of Anharmonicity in Crystalline gamma-aminobutyric Acid
Busra Dereli	Quantum Chemical Characterization of Catalytic Ester Decarbonylation: Olefins from Biomass
Sijia Dong	MC-PDFT Is Comparable to CASPT2 in Describing Charge Transfer Excitations With Intermediate Spatial Overlap: The Retinal Story
Carlo Alberto Gaggioli	Theoretical Investigation of Plutonium Based Single Molecule Magnets
Daniel Graham	Analysis of Projection-based Embedding: Determining Error Origin by Individual Subsystem Energies
Robin Harkins	Composite Thermochemical Approach to Tin Alkyl Precursors in Hybrid Molecular Beam Epitaxy
Milena Jovanovic	Electron Delocalization in Infinite sigma-Bonded One-dimensional Chains (MMe2),M = Si, Ge, Sn, Pb
*Tae Yun Kim	Effects of spin-orbit coupling on the optical responses of a material
Wei-Guang Liu	Computer-aided Linker Design and Modulator Selection for the Synthesis of Less Defective Metal-Organic Framework NU-1000
Andreas Mavrantonakis	Computational investigation of ethylene hydrogenation with small metal clusters deposited on the NU-1000 Metal-Organic Framework
Maricris Mayes	Towards Understanding the Structure and Interactions of Aromatic Dipeptide Nanotubes
Meghan McGreal	Computational Study of the Binding of H2 in a FeNi Hydrogenase Active Site
Peter McLaughlin	Host guest inclusion crystals for photoelimination polymerization C-C bond formation creating isolated extended polymers
Mohammadreza Momenitaheri	Metal organic frameworks acid dissociation constants revisited: Applications to hydrolysis of warfare agents
Paul Orndorff	Modeling Excited States of the OH Radical Reaction with Cyclopentadiene and the Cyclopentadienyl Radical
Manuel Ortuno	Screening of Functionalized Metal–Organic Framework Nodes for Catalysis
*Charitha Perera	Quantum Mechanical studies of catalytic effects on water splitting
Hung Pham	A Novel Double Perovskite Cs2InCuCl6: First-principles Study on Electronic, Optical, and Electrical Transport Properties
Shuanglin Qu	Study of Double-metal Cyanide Complexes for the Copolymerization of CO2 and Epoxides
*Stefano Racioppi	Chemical bond investigation on semi-interstitial clusters [Co6X(CO)16]-
Debmalya Ray	Moving Towards Lead Free Perovskites: A First Principle DFT Study
Jenny G. Vitillo	Effect of Pore Size, Solvation and Damaging on the Perturbation of Adsorbates: the Mg2(dobpdc) Case Study
Xuelan Wen	Projection-based quantum embedding methods for excited states
Xin-Ping Wu	Combined Quantum Mechanical and Molecular Mechanical Method for Catalyst Design on the NU-1000 Metal-Organic Framework
Jing Xie	Elucidating Bonding Preference in Tetrakis(imido)uranate (VI) Dianions
Bo Yang	Inorganometallic Catalyst Design: Alkane Metathesis Catalysis in NU-1000 MOFs Functionalized with Transition Metals
* Jingyun Ye	Computational Study of MOF-Supported Metal Catalysts for Ethylene Dimerization
Adam Zaczek	Evaluation of Crystalline Muconic Acid Polymorphs