Terry Z. H. Gani
Massachusetts Institute of Technology
Computational chemistryDensity functional theoryOrganic chemistryChemistryEnergetics
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Publications 10
#1Michael Julian Orella (MIT: Massachusetts Institute of Technology)H-Index: 1
#2Terry Z. H. Gani (MIT: Massachusetts Institute of Technology)H-Index: 5
Last. Yuriy Román-Leshkov (MIT: Massachusetts Institute of Technology)H-Index: 35
view all 8 authors...
Lignin is an abundant biopolymer of phenylpropanoid monomers that is critical for plant structure and function. Based on the abundance of lignin in the biosphere and interest in lignin valorization, a more comprehensive understanding of lignin biosynthesis is imperative. Here we present an open-source software toolkit, Lignin-KMC, that combines kinetic Monte Carlo and first-principles calculations of radical coupling events, which enables modeling of lignin biosynthesis in silico. Lignification ...
#1Terry Z. H. Gani (MIT: Massachusetts Institute of Technology)H-Index: 5
#2Michael Julian Orella (MIT: Massachusetts Institute of Technology)H-Index: 1
Last. Yuriy Román-Leshkov (MIT: Massachusetts Institute of Technology)H-Index: 35
view all 7 authors...
Lignin is an alkyl–aromatic biopolymer that, despite its abundance, is underutilized as a renewable feedstock because of its highly complex structure. An approach to overcome this challenge that has gained prominence in recent years leverages the plasticity and malleability of lignin biosynthesis to tune lignin structure in planta through genetic approaches. An improved understanding of lignin biosynthesis can thus provide fundamental insights critical for the development of effective tailoring ...
#1Zach JensenH-Index: 1
#2Edward KimH-Index: 10
Last. Elsa OlivettiH-Index: 20
view all 8 authors...
Zeolites are porous, aluminosilicate materials with many industrial and “green” applications. Despite their industrial relevance, many aspects of zeolite synthesis remain poorly understood requiring costly trial and error synthesis. In this paper, we create natural language processing techniques and text markup parsing tools to automatically extract synthesis information and trends from zeolite journal articles. We further engineer a data set of germanium-containing zeolites to test the accuracy...
1 CitationsSource
Computational high-throughput screening is an essential tool for catalyst design, limited primarily by the efficiency with which accurate predictions can be made. In bulk heterogeneous catalysis, linear free energy relationships (LFERs) have been extensively developed to relate elementary step activation energies, and thus overall catalytic activity, back to the adsorption energies of key intermediates, dramatically reducing the computational cost of screening. The applicability of these LFERs t...
14 CitationsSource
Accurate predictions of spin-state ordering, reaction energetics, and barrier heights are critical for the computational discovery of open-shell transition-metal (TM) catalysts. Semilocal approximations in density functional theory, such as the generalized gradient approximation (GGA), suffer from delocalization error that causes them to overstabilize strongly bonded states. Descriptions of energetics and bonding are often improved by introducing a fraction of exact exchange (e.g., erroneous low...
8 CitationsSource
Virtual high throughput screening, typically driven by first-principles, density functional theory calculations, has emerged as a powerful tool for the discovery of new materials. Although the computational materials science community has benefited from open source tools for the rapid structure generation, calculation, and analysis of crystalline inorganic materials, software and strategies to address the unique challenges of inorganic complex discovery have not been as widely available. We pres...
8 CitationsSource
Approximate density functional theory (DFT) suffers from many-electron self-interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise linear behavior between integer electron numbers. Although paths to correction of energetic delocalization error are well-established, the impact of these corrections on the electron density is less well-studied. Here, we compare the effect on density delocalizatio...
20 CitationsSource
Selective ion separation is a major challenge with far-ranging impact from water desalination to product separation in catalysis. Recently introduced ferrocene (Fc)/ferrocenium (Fc+) polymer electrode materials have been demonstrated experimentally and theoretically to selectively bind carboxylates over perchlorate through weak C–H···O hydrogen bond (HB) interactions that favor carboxylates, despite the comparable size and charge of the two species. However, practical application of this technol...
5 CitationsSource
#1Efthymios Ioannis Ioannidis (MIT: Massachusetts Institute of Technology)H-Index: 7
#2Terry Z. H. Gani (MIT: Massachusetts Institute of Technology)H-Index: 5
Last. Heather J. Kulik (MIT: Massachusetts Institute of Technology)H-Index: 20
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We present an automated, open source toolkit for the first-principles screening and discovery of new inorganic molecules and intermolecular complexes. Challenges remain in the automatic generation of candidate inorganic molecule structures due to the high variability in coordination and bonding, which we overcome through a divide-and-conquer tactic that flexibly combines force-field preoptimization of organic fragments with alignment to first-principles-trained metal-ligand distances. Exploratio...
21 CitationsSource