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Goetz Research Group

P = postdoctoral scholar, G = graduate student, U = undergraduate student, H = High school student.

Current members and visitors

Vinicius Cruzeiro
(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)
Attila Fekete, postdoc
(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.
(since July 2019)
Yaoguang Zhai
(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)
Teffanie Goh
(U) Teffanie Goh. Electronic structure calculations of reaction mechanisms and molecular properties. Studies of proton uptake in cytochrome c oxidase.
(since October 2018)
Ethan Bull-Vulpe, undergraduate
(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).
Spencer Hamilton
(H) Rupin Mittal, intern from Del Norte High School. Constant pH molecular dynamics simulations and data analysis.
(since February 2020)
Manjari Senthilkumar
(H) Manjari Senthilkumar (REHS19 program). Fast computation of molecular many-body potentials via compiler optimized permutationally invariant polynomials.
(since June 2019)
Espresso - keeps the lab going.

Former members and visitors

Sorted chronologically.

Spencer Hamilton
(U) Spencer Hamilton, undergradate intern from Palomar College. Python workflow tools and many-body potential for N2O4.
(June 2018 to December 2019)
Jake Sager
(H) Jake Sager (REHS19 program). Quantum chemistry of proton pumping in cytochrome c oxidase.
(Summer 2019)
Ronak Roy, high school intern
(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)
Derek Tse, undergraduate
(U) Derek Tse. Python workflow tools for many-body potentials.
(October 2017 to April 2019)
Ganesh Ranganath
(G) Ganesh Ranganath. Software engineering, molecular simulation software for massively parallel graphics processors.
(October to December 2018)
REHS 18, Conor, April, Andy, Aemilia, Ronak
(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)
Tim Tan, undergrad
(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)
Nathaniel Danandeh, undergrad
(U) Nathaniel Danandeh (left, having fun with Yaoguang). C++ and CUDA implementation of neural network based many-body potentials.
(October 2017 to June 2018)
Thuong Nguyen, postdoc
(P) Thuong (Emma) Nguyen. Machine learning of many-body potentials. Joined the Insight Data Science Fellows program.
(February 2017 to May 2018)
Sandeep Reddy, postdoc
(P) Sandeep Reddy. Many-body potential and molecular dynamics simulations of N2O5 solvation. Joined IIT Kharagpur as Assistant Professor.
(January to May 2018).
Stanislav Simko, visiting graduate student from
           Utrecht University
(G) Stanislav Simko, visiting graduate student from Utrecht University (Rosa Bulo).
(June 2018)
Aage Skjevik, postdoc
(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).
Ian Wildenhain, REHS 17
(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)
Brian Hoh, REHS 17
(H) Brian Hoh, REHS 17 program. Molecular dynamics simulations of N2O5 absorption into water clusters. Went to MIT in Fall 2018.
(summer 2017)
Benjamin Schweitzer, Visiting graduate student
(G) Benjamin Schweitzer, visiting graduate student from ENS Lyon in France. Learning Amber and free energy calculations with thermodynamic integration.
(April 2017)
Yu-Ching Hu, MSc student
(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)
Ryan Nemiroff
(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)
Jamie Smith
(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)
Erwin Ni
(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)
Longhua Yang, visiting graduate student from Nanchang,
(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)
Rodrigo de Ferreira Morais, postdoc at ENS Lyon
(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)
Johannes Brust, UCGFP 15 fellow
(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)
Ryan Nemiroff and Grace Li
(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
Pedro D. Bello-Maldonado
(G) Pedro D. Bello-Maldonado, XSEDE 14 scholar from FIU, now CS graduate program at UIUC, worked on QM/MM software performance
Prathyush, Pietro, Evan
(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
Dogancan Yarka
(U) Dogancan Yarka with Gordon
Rahul Nori
(G) Rahul Nori from UND presenting at XSEDE 13
Stephen Clark
(H) Stephen Clark presenting at REHS 13,
went on to study CSE at Carnegie Mellon
Keshav Tadimeti
(H) Keshav Tadimeti presenting at REHS 12, went on to study at UCLA
Matthew Clark
(H,U) Matthew Clark, went to study at CalTech
Balachandar Kesavan
(H) Balachandar Kesavan at REHS 12
Roger Ouyang
(H) Roger Ouyang presenting at REHS 12

last modification: 2020/02/10