Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase.

by Niladri Patra, Efthymios I Ioannidis, Heather J Kulik
Published 2016-01-01

Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis

by Fang Liu, Tzuhsiung Yang, Jing Yang, Eve Xu, Akash Bajaj, Akash Bajaj, Heather J. Kulik
Published 2019-04-01

Understanding the diversity of the metal-organic framework ecosystem

by Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka, Daniele Ongari, Jon Paul Janet, Peter G. Boyd, Yongjin Lee, Berend Smit, Heather J. Kulik
Published 2020-08-01

First-principles approaches for accurate predictions of nanostructured materials

by Zhao, Qing,Ph. D.Massachusetts Institute of Technology.
Published 2019

Multiscale computational modeling of nanofluidic transport

by Wang, Mengyi,S.M.Massachusetts Institute of Technology.
Published 2021

Experimental and theoretical investigation of indium phosphide quantum dot growth mechanisms

by Xie, Lisi, Ph. D. Massachusetts Institute of Technology
Published 2017

Mechanistic studies and design of supported transition metal complexes

by Gani, Terry Zhi Hao.
Published 2021