(P) Vinícius Cruzeiro (PhD 2019, University of
Florida). Many-body potentials and machine learning approaches
for realistic molecular simulations, from atmospheric chemistry
to biomolecular systems.
(since May 2019)
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(U) April Cheng.
Electronic structure calculations, development of many-body potentials for simulations of HOX in aqueous aerosol.
(since June 2020)
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(H) Benjamin Hong (REHS 20, intern from Torrey Pines High School).
Electronic structure calculations, development of many-body potentials for simulations of HOX in aqueous aerosol.
(since June 2020)
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(H) Nicole Pi (REHS 21 intern from Del Norte High School).
Parallel MPI and GPU benchmarks of the Quick QM code on HPC systems.
(since June 2021)
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(H) Ishita Vasishtha (REHS 21 intern from Del Norte High School).
Parallel MPI and GPU benchmarks of the Quick QM code on HPC systems.
(since June 2021).
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(H) Saatvik Aggarwal (REHS 21 intern from Scripps Ranch High School).
Parallel MPI and GPU benchmarks of the Quick QM code on HPC systems.
(since June 2021)
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(H) Sanjana Gurram (REHS 20, intern from Westview High School).
QM/MM molecular dynamics simulations of proton transport in Cytochrome c oxidase.
Analysis of Slater type basis set completeness for intermolecular interaction energies.
(since June 2020)
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(U) Ethan Bull-Vulpe (collab with Francesco Paesani).
Software wizard, developing Python workflow tools for automated machine
learning of many-body potentials for molecular simulations.
(since April 2018).
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(G) Yaoguang Zhai (collab with Sean Gao and Francesco
Paesani). Artificial Intelligence for chemical space exploration
and molecular simulations. C++/CUDA implementation of machine
learning algorithms for molecular simulations.
(since June 2017)
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Espresso - keeps the lab going.
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(U) Teffanie Goh. Electronic structure calculations of
reaction mechanisms and molecular properties. Studies of proton
uptake in cytochrome c oxidase. Joined PhD program at University of Chicago.
(October 2018 to September 2020)
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(P) Attila Fekete (PhD 2019, University of Debrecen).
Molecular dynamics simulations of cytochrome c oxidase, development of force field parameters, development of QM/MM software in Amber. Joined the Hungarian National HPC Center.
(July 2019 to July 2020)
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(H) Rupin Mittal, intern from Del Norte High School. Constant pH molecular dynamics simulations and data analysis.
(February 2020)
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(H) Manjari Senthilkumar (REHS 19 program). Fast
computation of molecular many-body potentials via compiler
optimized permutationally invariant polynomials.
(June 2019 to December 2020)
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(U) Spencer Hamilton, undergradate intern from Palomar
College. Python workflow tools and many-body potential for
N2O4.
(June 2018 to December 2019)
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(H) Jake Sager (REHS 19 program). Quantum chemistry of
proton pumping in cytochrome c oxidase.
(Summer 2019)
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(H) Ronak Roy, intern through UCSD MAPS program. Machine
learning of many-body potentials, Python workflow tools, compute
cluster administration, QM benchmark calculations (DFT, CCSD(T)).
(August 2018 to July 2019)
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(U) Derek Tse. Python workflow tools for many-body
potentials.
(October 2017 to April 2019)
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(G) Ganesh Ranganath. Software engineering, molecular
simulation software for massively parallel graphics processors.
(October to December 2018)
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(H) From left: Conor Sefkow, April Cheng, Andy, Aemilia
Russ, Ronak Roy (REHS 18 program). Machine learning of
many-body potentials for simulations of atmospherically relevant
molecules.
(summer 2018)
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(U) Tim Tan, visiting undergraduate student from Tongji
University in Shanghai. Benchmarking, profiling and optimization
of C++/OpenMP and CUDA polynomial and neural network potentials.
(June to August 2018)
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(U) Nathaniel Danandeh (left, having fun with
Yaoguang). C++ and CUDA implementation of neural network based
many-body potentials.
(October 2017 to June 2018)
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(P) Thuong (Emma) Nguyen. Machine learning of many-body
potentials. Joined the Insight Data Science Fellows program.
(February 2017 to May 2018)
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(P) Sandeep Reddy. Many-body potential and molecular
dynamics simulations of N2O5 solvation. Joined IIT Kharagpur as
Assistant Professor.
(January to May 2018).
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(G) Stanislav Simko, visiting graduate student from
Utrecht University (Rosa Bulo).
(June 2018)
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(P) Aage Skjevik. Force field parameterization, constant
pH and QM/MM molecular dynamics simulations of cytochrome c
oxidase. Joined Bergen University in Norway as senior postdoc.
(November 2016 to July 2017).
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(H) Ian Wildenhain, REHS 17 program. Benchmarking the ADF
density functional theory program on multi- and many-core Intel
architectures. Joined UCLA in Fall 2018 for CSE major.
(summer 2017)
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(H) Brian Hoh, REHS 17 program. Molecular dynamics
simulations of N2O5 absorption into water clusters. Went to MIT
in Fall 2018.
(summer 2017)
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(G) Benjamin Schweitzer, visiting graduate student from
ENS Lyon in France. Learning Amber and free energy calculations
with thermodynamic integration.
(April 2017)
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(G) Yu-Ching Hu, MSc student in Materials
Science at UCSD. Developing an interface to enable QM/MM
simulations with Amber and the DFTB+ library. Joined NCSU CSE graduate
program Fall 2017.
(July to September 2016)
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(H) Ryan Nemiroff, back for the REHS 16 program. Automated
testing of numerical accuracy of Slater type basis sets for
density functional theory calculations. Joined UCLA EE
undergraduate program Fall 2017.
(summer 2016)
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(H) Jamie Smith, REHS 16 program.
Implementing a CMake build system for the AMBER
software package for biomolecular simulations.
Joined USC CSE undergraduate program in Fall 2017.
(summer 2016)
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(H) Erwin Ni, REHS 16 program. Simulations of enzymatic
reactions in a thioesterase enzyme with QM/MM approaches.
Undergrad at UC Berkeley since Fall 2017.
(summer 2016)
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(G) Longhua Yang, visiting graduate student from Nanchang
University, China. She worked on molecular dynamics simulations
of cytochrome c oxidase to identify water transport pathways.
(November 2013 to March 2016)
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(P) Rodrigo de Ferreira Morais, postdoc at the ENS Lyon in
France, collaborating on my NSF award on force field development
for bifunctional catalysis at platinum surfaces
(February 2016)
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(G) Johannes Brust from UC Merced's applied math program, worked
on large scale optimization algorithms as UC graduate fellow
(summer 2015, back in summer 2016)
|
(H) Ryan Nemiroff (went on to study EE at UCLA) and Grace
Li, presenting at REHS 15, worked on molecular dynamics
simulations for biofuels production
|
(G) Pedro D. Bello-Maldonado, XSEDE 14 scholar from FIU, now CS
graduate program at UIUC, worked on QM/MM software performance
|
(H) Prathyush Katukojwala (went on to study CSE at UCLA),
Pietro Sette, Evan Wildenhain (went on to study CSE at Princeton).
Presenting at REHS 14, worked on QM/MM software development
|
(U) Dogancan Yarka with Gordon
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(G) Rahul Nori from UND presenting at XSEDE 13
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(H) Stephen Clark presenting at REHS 13,
went on to study CSE at Carnegie Mellon
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(H) Keshav Tadimeti presenting at REHS 12, went on to study at UCLA
|
(H,U) Matthew Clark, went to study at CalTech
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(H) Balachandar Kesavan at REHS 12
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(H) Roger Ouyang presenting at REHS 12
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