Highlights of my work on journals' covers
Here is where you will find graphical highlights of my research projects.
Electron-Driven Chemistry
The visualization of diffuse molecular orbitals created with my OpenCubMan program was featured on the cover of Science magazine.
For more information on the research article, please have a look
here.
Combining Quantum Chemistry and Cheminformatics
My work on Combinatorial-Computational-Chemoinformatics (C3) approaches was highlighted
on the cover of the recent issue of JCC.
For more information on the research article, please have a look
here.
QM/MM Solvation Model
My work on a solvation model and its application to predict solvation free energies of anionic tautomers of uracil was highlighted on the cover of PCCP.
For the research article, please follow the link
here.
A Review on Solvation
My article discusses using a classical reference potential as a shortcut in accelerated ab initio QM/MM calculations of solvation free energies in proteins.
For the research article, please follow the link
here.
A Novel Screening Approach
Our article presents a tool for identifying optimum zeolite frameworks for gas separations at a fraction of
the cost of molecular simulations. The
method is based on identifying property-determining substructure features and searching
material databases for geometrically similar arrangements of framework atoms. The
approach is deployed to screen a database an order of magnitude larger than has been
examined in previous studies.
For the research article, please follow the link
here.