$15,000/yr ACM SIGHPC/Intel Computational & Data Science Fellowships

ACM SIGHPC and Intel have partnered to create Computational and Data Science Fellowships, a 5-year program to increase the diversity of students pursuing graduate degrees in data science and computational science. Specifically targeted at women or students from racial/ethnic backgrounds that have not traditionally participated in the computing field, the program is open to students pursuing degrees at institutions anywhere in the world. Here are the important dates:

Submissions open: March 15
Submissions close: April 30
Winners announced: by July 31

For more information on qualification criteria and application submission, please visit SIGHPC website.

Prof. Peng Liu receives NSF CAREER Award

Professor Peng Liu has been selected to receive a National Science Foundation CAREER award based upon his proposal, entitled “Computational Studies of Transition-Metal-Catalyzed Reactions in Organic Synthesis.”

_3457225Peng Liu, Department of Chemistry
Computational Studies of Transition Metal Catalyzed Reactions in Organic Synthesis (#1654122 )

In this CAREER project funded by the Chemical Structure, Dynamic & Mechanism B Program of the Chemistry Division, Professor Peng Liu of the Department of Chemistry at the University of Pittsburgh is developing new strategies to use computational tools to investigate mechanisms and effects of ancillary ligands in transition-metal-catalyzed reactions of unactivated starting materials, such as C-C and C-H bonds, and unactivated olefins. The goal of this research is to reveal the fundamental reactivity rules of common organometallic intermediates in these transformations and to develop new models to interpret ligand effects on reactivity and selectivity. This proposal’s educational and outreach plan aims to maximize the power of computations to enhance learning of organic chemistry concepts and to facilitate synthetic organic chemistry research. Professor Liu’s team will develop virtual reality (VR) software and educational materials to visualize three-dimensional molecular structures and reaction mechanism videos in an interactive and immersive environment.peng2

This project aims to address two basic challenges in performing computational studies on transition-metal-catalysis: 1) the lack of mechanistic understandings in many recently developed catalytic systems, and 2) the complexities in analyzing and rationalizing computational data, in particular, the origin of ligand effects. The proposed research will investigate novel reaction pathways involving the activated organometallic intermediates formed after the C-H and C-C bond cleavage steps, and elucidate the effects of ligands, directing groups, substituents, ring strain, and norbornene and Lewis acid co-catalysts. To systematically characterize the origin of ligand effects on reactivity and selectivity, a ligand-substrate interaction model will be developed. This model uses energy decomposition analysis (EDA) methods to dissect the through-space ligand-substrate interactions into chemically meaningful terms, including steric repulsion, polarization, charge transfer, and dispersion. The insights obtained from the proposed ligand-substrate interaction model will be used to develop of a catalyst screening methodology for transition-metal-catalysts.

Profesor Liu received $625,000 in funding for the five-year awards.

NSF Award for three Pitt faculty members

For the first time in a funding cycle, three researchers from one University of Pittsburgh department were recognized with the National Science Foundation’s most significant award in support of junior faculty. John Keith, Giannis Mpourmpakis and Christopher Wilmer, all assistant professors of chemical and petroleum engineering at Pitt’s Swanson School of Engineering received individual NSF CAREER awards, which “recognize faculty who exemplify the role of teacher-scholars through outstanding research, excellent education and the integration of education and research within the context of the mission of their organizations.” All three faculties heavily conduct research using Center for Research Computing resources.

The three professors received $500,000 each in funding for the five-year awards.

The Pitt Chemical and Petroleum Engineering CAREER Awards include:

john-keithJohn A. Keith, Assistant Professor and Inaugural R.K. Mellon Faculty Fellow in Energy
SusChEM: Unlocking local solvation environments for energetically efficient hydrogenations with quantum chemistry (#1653392)

John Keith’s proposal “Unlocking local solvation environments for energetically efficient hydrogenations with quantum chemistry” was recently selected for an NSF CAREER award. The project addresses the production of carbon-neutral liquid fuels via
electrocatalytic reduction of the keithgreenhouse gas carbon dioxide (CO2) to methanol. Specifically, the study seeks to improve the efficiency and selectivity of current solvent-based electrochemical processes by advancing understanding of how aqueous electrolytes participate in the overall reaction mechanisms at the atomic scale. The research will be coupled with educational thrusts that engage students in grades 8-12 in learning about renewable energy catalysis and computational chemistry.

A) overlaid Pourbaix diagrams for an N-doped graphene ribbon (gray/purple) and carbonic acid (solid lines). B) QC calculated ΔE values along the reaction pathway for the hydride transfer reaction: 2H2O + BH4 + CO2 →H3O+ +BH3OH + HCO2. PBE data corresponding to minimum energy pathways for a) explicit solvent + counter ion, b) continuum solvent only, c) 1st solvent shell + continuum solvent, d) counter ion and continuum solvent, e) 1st solvent shell + counter ion + continuum solvent.


untitled-1Giannis (Yanni) Mpourmpakis, Assistant Professor
Designing synthesizable, ligand-protected bimetallic nanoparticles and modernizing engineering curriculum through computational nanoscience (#1652694)

“The goal of this project is to develop a novel open-access computational framework for predicting the growth mechanisms and morphologies of ligand-protected metal nanoparticles (NPs). np_career_graph-mobile
With NPs impacting numerous fields of science and technology, from energy to medicine to the environment, there is a critical need to determine the growth mechanisms of ligand-protected metal NPs and predict NP morphologies that can be synthesized in the laboratory. Although metal nanoparticles (NPs) of different sizes and shapes can be synthesized by colloidal chemistry methods, advances towards controlling NP morphology have been based largely on trial and error experimentation, which is often tedious and costly. The proposed computational framework will employ novel first-principles-based structure-property relationships accounting for structure sensitivity and metal composition. The integration of research and education efforts will focus on modernizing the traditional Chemical Thermodynamics course by introducing animation modules based on cutting-edge nanotechnology examples. Outreach activities are planned through a nanoscale-inspired interactive computer game to engage high school students, including underrepresented minorities, into pursuing STEM careers and increase awareness about the importance of the field of nanotechnology.

The proposed research project will combine Density Functional Theory methods with Monte Carlo and Molecular Dynamics simulations, Machine Learning, and scientific computing to develop a novel, open-access computational framework, applicable to the design of ligand-protected NPs. This framework will generate a library of crystal structures and electronic properties of thermodynamically stable, thiolate-protected, Au-based bimetallic NPs, across a range of heterometals and particle morphologies, all under realistic experimental conditions. The proposed work aims to advance current theories on NP stabilization, which are based on simplified, electron counting rules. The proposed computational framework will enable rational design of ligand-protected NPs. It will also elucidate NP growth steps that are experimentally intractable, thus accelerating nanomaterials discovery. The research findings will be made available online for experimental verification.”


chris-wilmerChristopher Wilmer, Assistant Professor
Fundamental limits of physical adsorption in porous materials (#1653375) 

“The research objective of this proposal is to further our understanding of the range of physically accessible adsorption behavior in porous materials, and in so doing determine theoretical efficiency limits on important adsorption-related processes
, such as post-combustion carbon capture.pseudomaterial_website_whitebg The PI will use classical molecular modeling to simulate adsorption in randomly generated porous materials, called pseudomaterials, where the constraint that the materials be energetically stable is relaxed. Since the limits of adsorption in pseudomaterials will necessarily be higher than in real materials, determining the limits of pseudomaterials will also determine the limits for real materials. This approach will be used to establish a rigorous theoretical upper limit on the efficiency of a membrane-based post-combustion carbon capture process, which is considered one of the most promising technologies for mitigating climate change due to fossil fuel-based power plant emissions.”
“The educational objective of this proposal is to further public understanding of gas separations processes at the molecular level, especially as they pertain to carbon capture technologies relevant to climate change. The PI will (1) leverage his past success in creating award-winning scientific movies to develop a sequence of five educational movies on the fundamental physics, and applications, of gas adsorption (one for each year of the grant period), (2) teach lessons on adsorption to high school students interested in STEM careers as part of the University of Pittsburgh’s INVESTING NOW program,and (3) mentor undergraduates from underrepresented groups via the University of Pittsburgh’s EXCEL program. To increase their effectiveness and scale of impact, the educational movies will be created in consultation with science film-making professionals at Untamed Science, who will also help disseminate the movies online.”

You can find more information on here.
Congratulation to all of them.