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Full-Text Articles in Physical Chemistry
Applying Machine Learning To Computational Chemistry: Can We Predict Molecular Properties Faster Without Compromising Accuracy?, Hanjing Xu, Pradeep Gurunathan, Lyudmila Slipchenko
Applying Machine Learning To Computational Chemistry: Can We Predict Molecular Properties Faster Without Compromising Accuracy?, Hanjing Xu, Pradeep Gurunathan, Lyudmila Slipchenko
The Summer Undergraduate Research Fellowship (SURF) Symposium
Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions using quantum-mechanical formulations. Our group has proposed previously that the effective fragment potential (EFP) method could serve as an efficient alternative to solve this problem. However, one of the computational bottlenecks of the EFP method is obtaining parameters for each molecule/fragment in the system, before the actual EFP simulations can be carried out. Here we present a …
C.V. - Wojciech Budzianowski, Wojciech M. Budzianowski
Renewable Energy And Sustainable Development (Resd) Group, Wojciech M. Budzianowski
Renewable Energy And Sustainable Development (Resd) Group, Wojciech M. Budzianowski
Wojciech Budzianowski
No abstract provided.
Rationalizing The Band Gap Tunability Of Semiconductors Via Electronic Structure Calculations, Matthew N. Srnec
Rationalizing The Band Gap Tunability Of Semiconductors Via Electronic Structure Calculations, Matthew N. Srnec
Electronic Theses and Dissertations
The polymorphs of titanium dioxide and various diamond-like semiconductor materials are promising candidates in photovoltaic solar cell applications. Several of these polymorphs have been studied with experimental and computational methods, which often aim at tuning the electronic structure, particularly the band gap value of the crystalline solid. Prior studies report that the addition of a substituent into the structure of titanium dioxide decreases its band gap value, but the reasons for this are unknown. Possible explanations for the change in band gap involve the substituent atom's crystal radius, electronegativity, and ionization energy. Understanding the cause of these changes will provide …