People

Principal Investigator

Dr. Kristin A. Persson
kapersson@lbl.gov

Kristin enjoys orchestrating in-silico adventures in materials science. She also has a demonstrated aptitude for tree-climbing.

Postdoctoral Fellows

Dr. Qian Chen
qianchen@lbl.gov

Qian is interested in understanding the electrochemical processes in battery materials at electronic and atomic level using simulation techniques. She is currently working on the exploration of novel materials for multi-valent batteries.

Dr. Jingyang Wang
jwang8@lbl.gov

Jingyang is fascinated by the complexity of the chemical and material world. This interest is manifested in his research efforts, including simulating decomposition reactions and molecular dynamics of Li-ion electrolytes, and developing efficient simulation methods for complex materials systems.

Dr. Aaron Kaplan
adkaplan@lbl.gov

Aaron is a density functional theorist looking to use his knowledge of electronic structure methods to improve existing workflows and study functional materials. While his theoretical background lends him expertise in spherical matter of constant density, he will be building workflows for diffusion in solid metals.

Théo Jaffrelot Inizan
theo.jaf@lbl.gov

Théo is a BIDMaP Research Fellow working on the development of physics-aware machine learning models powered by quantum chemistry for material discovery, ranging from MOFs to batteries. One of Théo’s bad habits is that he is too curious, often adventuring into new areas of science that he is not familiar with, a tendency that extends to various aspects of his life. Apart from science, Théo is passionate about wildlife, hiking, traveling, and scuba diving.

A Persson Group graduation at Half-Moon Bay
A Persson Group graduation at Half-Moon Bay

Graduate Students

Caitlin McCandler
cmccandler@lbl.gov

Caitlin is a high-energy computationalist in search of low-energy synthesis pathways. She is hoping to make some Au-some recipes for gold nanoparticle clusters, and is always in search for the shortest pathway to nuggets, whether they be made of gold or chicken.

Guy Moore
gmoore@lbl.gov

While he’s just another “guy” in the Persson Group, Guy can be identified by his susceptibility to fascinating magnetic materials. If there’s one thing that he’s learned from studying magnetism, it’s that every moment counts. For this reason, he likes to circulate current studies of multipoles. If you want to excite Guy out of his ground state, use “multi-“ as a prefix: multidisciplinary, multiphysics, multiphase, multiprocessor….

Orion Cohen
ocohen@lbl.gov

Orion got his start studying meteorites experimentally, but now he’s hoping to make an impact in computational materials science. By studying the solvation of fluorinated additives in lithium-ion battery electrolytes, he will prevent promising batteries from going extinct.

Jiyoon Kim
jiyoonkim@lbl.gov

Jiyoon is researching multivalent chemistries for battery cathodes. She would like to do everything in her capacity to support the current energy demands in a more sustainable fashion.

Maxwell Venetos
mvenetos@lbl.gov

Max is interested in the intersection of group theory and chemistry - particularly in the application of symmetry based machine learning and statistical methods to material spectroscopies.

Howard Li
hli98@lbl.gov

Howard is working on migration analysis of working ions in battery cathodes. He likes cars, and believes that making cars electric not only saves the planet, but also saves petrol cars from going extinct.

Max Gallant
maxg@lbl.gov

Max is optimistic about making mathematical atomistic models and machine learning mechanisms illuminate the macro and micro mysteries of materials systems. He likes making music, working with computers, spending time outdoors, and learning about the ways science and policy can work together.

Bryant Li
bryantli@lbl.gov

The name’s Li… LIB. He likes his interphases passivating, not stable. He’s a machine when learning about dense, functional solid-state batteries. A solid performance on the golf course will always electro-lyte up his mood.

Mackinzie Farnell
mfarnell@lbl.gov

Mackinzie is studying passivating films on metals, which help with oxidation and corrosion protection. She’ll have to think oxide the box to explain why these films form and how they work.

Wayne Zhao
waynezhao@lbl.gov

Wayne senses his research in optoelectronic materials will enlighten him in ways he can’t see “IR-L”. He wants to drive a fancy eV, but current “Eg” prices constrain him to ride InGaAs-powered buses made complementary through UCB. Evidently, Wayne seeks to optimize for rizz-pun-sivity in his work.

Vir Karan
virkaran@lbl.gov

After perfecting his recipe for masala chai, Vir joined the group to focus on more ‘solid’ materials. Just as he marvels at the magic behind Hollywood scripts, he’s now writing his own scripts, albeit to run MD simulations. He hopes to unravel the plot-twists that diffusion can bring to solid-state reactions when synthesizing inorganic solids.

Rohith Srinivaas M
rmohanakrishnan@lbl.gov

Rohith is interested in the intersection of machine learning and computational materials science. Rohith is looking to understand the chemistry of the cathode-electrolyte interface (CEI) in batteries using chemical reaction networks(CRNs) and how changes in CEI impacts the overall battery performance.

Prathami Divakar Kamath
pkamath@lbl.gov

Prathami, playfully known as the Material Gurl, is like the MCU’s fledgling Vision, exploring the complex landscapes of metal organic frameworks. Her quest to comprehend their phonon properties is akin to a sentient android discovering the intricacies of humanity.

Staff

Dr. Patrick Huck
phuck@lbl.gov

Trained as a high-energy nuclear physicist, Patrick now uses his collaborative and dissecting skills to bring exciting new science into the MP and improve its infrastructure. He is a passionate coder with a knack for challenges who can’t help but admire squirrels for their bustling activity and apparent optimism.

Dr. Jason Munro
jmunro@lbl.gov

Jason has a strong interest in all types of symmetry, and is excited to contribute to the Materials Project. He has high hopes that his impact will mirror his effort.

Dr. Ruoxi Yang
ruoxiyang@lbl.gov

Ruoxi is interested in optoelectronic materials where electrons, phonons and defects are at play. She’s working on designing computational workflow to understand these materials better and faster.

Dr. Tyler Mathis
tsm@lbl.gov

Tyler is a former electrochemist and materials scientist who decided to trade in his potentiostats and tube furnaces for a keyboard after discovering a passion for coding. He is excited about embarking on a new journey contributing to the Materials Project and hopes he can add a bit of theoretical materials science to his mental repository in the process.

The Persson Group takes Halloween seriously We're skilled carvers as well as coders
The Persson Group takes Halloween seriously.

Undergraduate Students

Visiting Researchers

Alumni

Dr. Christian Legaspi
clegaspi@lbl.gov

Christian now works at MongoDB.

Dr. Brandon Wood
bwood@lbl.gov

Brandon aspires to follow in the footsteps of world-renowned battery detective Sherlock Ohms, and as a result he is studying solid state electrolyte dynamics. He is now working as a research scientist at Facebook AI, Meta.

Dr. Donny Winston
dwinston@lbl.gov

Donny studied scanning-charged-particle-beam lithography before shifting professional focus to software-as-a-service. He uses hyphens extensively. He now works as a consultant at Polyneme LLC.

Nathan Frey
ncfrey@lbl.gov

Nathan is a visiting graduate student from Vivek Shenoy’s group at the University of Pennsylvania in Philadelphia. He is interested in electronic and magnetic properties of strongly correlated materials and loves a good movie, Ferrous Bueller’s Day Off being one of his favorites.

Dr. Sang-Won Park
sangwonpark@lbl.gov

Sang-Won is a physical chemist and now works on the structure and dynamics of electrolytes at interfaces. He’s in his Science-Engineering Interphase. He is currently at the Molecular Foundry @ LBL.

Qiaohao Liang
qiaohao@lbl.gov

Qiaohao is a PhD student at the Massachusetts Institute of Technology.

Joseph Palakapilly
jpalakapilly@lbl.gov

Joseph is an undergraduate at UC Berkeley studying Materials Science. He is from Sugar Land and wishes all cities had such amusing names.

Dr. Joseph Montoya
jhmontoya@lbl.gov

A chemical engineer by training, Joey hopes to be a catalyst that accelerates development of fuel cell and electrolytic technologies by adding surface science to MP’s high-throughput infrastructure. He is currently at Toyota Research in Palo Alto.

Katie Latimer
klatimer@lbl.gov

Katie is a PhD student in the Earth and Planetary Sciences Department at UC Berkeley.

Steven Torrisi
storrisi@lbl.gov

Steven is a physics graduate student visiting from sunny Cambridge, Massachusetts in the group of Efthimios Kaxiras at Harvard. He studies two-dimensional materials back home and in the Persson group, and is trying to turn promising kittenlysts to useful catalysts. He currently works at the Toyota Research Institute in Palo Alto.

Dr. Arunima Singh
arunimasingh@lbl.gov

Arunima studies surfaces and interfaces of nanomaterials for nanoelectronic and solar-energy conversion applications. She joined the Physics faculty at Arizona State University at Tempe.

Dr. Nav Nidhi Rajput
nnrajput@lbl.gov

Nidhi studies solvation structure and dynamics of electrolytes. She insists that if you’re not part of the solution, you’re part of the precipitate. She joined the Materials Science and Chemical Engineering faculty at Stony Brook University.

Dr. Kiran Mathew
kmathew@lbl.gov

Kiran is a machine for turning coffee into material property workflows. He is currently working at a stealth startup.

Dr. Miao Liu
miaoliu@lbl.gov

Miao accelerates the discovery of new energy-storage materials using high-throughput first-principles calculations. His interest also extends to low-dimensional nanostructures. He is currently an associate professor at Institute of Physics in Chinese Academy of Sciences.

Dr. Xiaohui Qu
xqu@lbl.gov

Xiaohui works on high-throughput screening and design of novel electrolyte compounds. He continues his enthusiasm for batteries with a focus on the binder and on organic cathode materials. He is also expanding his vision to AI-driven rational design of functional molecules. He is currently a staff scientist at Brookhaven National Laboratory.

Dr. Yongwoo Shin
yshin@lbl.gov

Yongwoo’s research seeks to elucidate structure-property relationships of novel energy materials. He is currently at Samsung in Boston.

Dr. Muratahan Aykol
maykol@lbl.gov

Murat works at the intersection of computational materials science, informatics and infrastructure to provide new insights into designing better materials. He enjoys generating large material datasets as much as mining them to discover materials for a range of applications from batteries to corrosion protection. He currently works as a Research Scientist at Google Brain.

Dr. Hong (Kevin) Ding
hding@lbl.gov

Kevin seeks to understand the thermodynamic, kinetic, and mechanical properties of a wide range of technologically important materials via computation. For leisure, he reads (mostly about density functional theory), cooks, and travels. He left the group to go into industry at Intermolecular.

Dr. Wei Chen
weichen@lbl.gov

Wei can see through the crystal ball of big data to tell the fortune of materials. He joined the faculty of the Illinois Institute of Technology.

Dr. Anubhav Jain
ajain@lbl.gov

Anubhav is a materials hacker, working on high-throughput computational design of new materials in applications such as Li-ion batteries, multivalent batteries, and thermoelectrics. He is a staff scientist at LBL, and a PI on the Materials Project.

Kevin Siegel
kgsiegel@lbl.gov

During his spare time in graduate school, Kevin learned Korean. Now he works in Korea as an English teacher.

Miriam Brafman
mbrafman@lbl.gov

Miriam founded Packlane, bringing her aptitude for great design well beyond web portals for materials scientists.

Dr. Eunseok Lee
eunseok.lee@uah.edu

Eunseok is a co-founder and CEO of High Entropy Informatics (HEI).

Dr. Michael Kocher
michael.kocher@me.com

Michael now brings his data organization skills to the field of biology.

Dr. Altaf Karim
altaf.karim@comsats.edu.pk

Altaf joined the faculty of COMSATS Institute of Information Technology in Pakistan.

Dr. Jie Yu
jieyu@lbl.gov

Jie joined the faculty of Temple University as a research assistant professor.

Dr. Shyam Dwaraknath
shyamd@lbl.gov

Shyam is a nuclear engineer attempting to activate close collaborations between computational and experimental material science. Hopefully his efforts have a long decay constant. He is currently a staff data engineer at Rivian.

Dr. Julian Self
jself@lbl.gov

Julian is now an Assistant Professor in Chemical Engineering at the Polytechnique Montreal.

Dr. Rebecca Stern
rstern@lbl.gov

Rebecca joined Applied Materials in the Photomask Etch division and works on developing advanced tools for next-gen integrated circuit manufacturing.

Dr. Rachel Woods-Robinson
rwoodsrobinson@lbl.gov

Rachel is a joint PhD student at NREL studying high-throughput computation, synthesis, and characterization of electrode materials for solar energy and optoelectronic applications. She is the co-founder of Cycle for Science, aka an excuse to go on crazy pedal-powered adventures, blab about renewable energy, and eat lots of ice cream (as fuel, of course).

Dr. Tingzheng Hou
tingzheng_hou@berkeley.edu

Tingzheng seeks to understand the interfacial interactions and reactions between electrodes and electrolytes in beyond-intercalation battery systems. He is now an Assistant Professor at Tsinghua Shenzhen International Graduate School.

Eric Sivonxay
esivonxay@lbl.gov

Eric has joined Sam Blau’s group at LBNL as a postdoc.

John Dagdelen
jdagdelen@lbl.gov

John is the founder of a start-up in VR technology.

David Mrdjenovich
dmrdjenovich@lbl.gov

David joined Apple, Inc. in 2022.

Handong Ling
hling@lbl.gov

Handong joined the Persson group after his undergraduate career at UC Berkeley. He is now using high through-put computation to discover new piezoelectrics and the physics hidden in big data. Material science will always have a piezo his heart.

Dr. Matthew Horton
mkhorton@lbl.gov

Matthew was attracted to the idea of studying magnets, and thought refrigeration was pretty cool, so it’s only natural he’d found himself working on magnetocalorics. His interests include high-throughput materials discovery and finding new ways technology can help improve science education. After leaving the group, he joined Microsoft Research, but hopes to stay in touch!

Dr. Trevor Seguin
tjseguin@lbl.gov

He is currently at Integrated DNA Technologies.

Dr. Samuel Blau
smblau@lbl.gov

Sam gets charged up thinking about battery interfaces. Despite his preference towards first-principles approaches, he’s coming around to the idea of letting machine learning do the heavy lifting.

Kara Fong
karafong@lbl.gov

Kara will join Caltech as an Assistant Professor in 2025.

Dr. Jimmy Shen
jmmshn@lbl.gov

Jimmy is a Staff Scientist at Lawrence Livermore National Laboratory.

Dr. Ann Rutt
acrutt@lbl.gov

Ann is investigating watt-ever multivalent battery materials it takes to advance sustainable energy storage technologies. Her unwavering commitment to handwritten notes (whether for learning, meetings, or thank yous) remains steadfast even in today’s digital age.

Dr. Matthew McDermott
mcdermott@lbl.gov

A proud transplant from Austin, TX (the Live Music Capital of the World), Matt is hoping to put the “synth” into synthesis. Since he is actually very bad at playing the keyboard, he is currently using his other keyboard instead — the computer one — to do computational thermodynamics and machine learning for mapping reaction pathways in the synthesis of metastable materials.

Dr. Jianli Cheng
jianlicheng@lbl.gov

Jianli is working on amorphous coating materials for Li-ion cathodes and enjoys studying other people’s codes to improve his own packages. In his spare time, he likes to drop the keyboard and hit the gym.

Alex Epstein
aepstein@lbl.gov

Alex ponders polymer properties to prevent a permanent plastic planet. His vitriol for single-use plastics motivates research on vitrimers, an exciting new class of bio-based and fully recyclable plastics, via a collaboration with Dr. Brett Helm’s group at the Molecular Foundry.

Dr. Jordan Burns
jburns@lbl.gov

In the lab Jordan is studying cobalt-free lithium ion battery cathode surfaces. Outside the lab (and often in the lab) Jordan is passionate about cities, public transit and housing.

Xiaowei Xie
xiaowei_xie@lbl.gov

Xiaowei joined Schrodinger, Inc. after graduating with her PhD.

Dr. Oxana Andriuc
ioandriuc@lbl.gov

Indecisive decision-maker extraordinaire, Oxana is working on both finding photocatalysts for CO2 reduction and computing X-ray absorption spectra. Oxana’s favorite element is oxygen, her favorite figure of speech is the oxymoron, and her favorite punctuation mark is the Oxford comma.

Martin Siron
msiron@lbl.gov

Martin had a brief background studying and synthesizing photonic lead halide perovskites as an experimentalist, but now he’s working on finding better photocatalysts for CO2 reduction. I guess the main thing that hasn’t changed is his love for photons (and heavy metals?). That might be because when he travels, he likes to travel light.

Dr. Koki Muraoka
kmuraoka@lbl.gov

While Koki comes from an experimental chemistry lab focusing on porous materials, he is a big advocate for computer-aided exploration of material research because he feels there is something seriously wrong with a world that doesn’t have Cmd/Ctrl + Z. He currently holds an Assistant Professorship at the University of Tokyo.

Dr. Ryan Kingsbury
rkingsbury@lbl.gov

Ryan is an Assistant Professor at Princeton University.

Hetal Patel
hpatel@lbl.gov

Hetal is now working as a data scientist in the medical field.

Dr. Evan Spotte-Smith
EWCSpotteSmith@lbl.gov

Evan continues to use computational chemistry approaches to study reactivity in complex (electro)chemical systems.

Dr. Mingjian Wen
mjwen@lbl.gov

Mingjian joined the University of Houston as an Assistant Professor.

François Chabbey
fjchabbey@lbl.gov

Having worked on embedded and mobile applications in Switzerland, François moved to the Bay Area and launched himself into frond-end and web applications. After building various BI tools and data pipeline applications with two start-ups, he decided to bring his expertise to the Materials Project. He focuses on implementing new components and visualizations, in addition to helping people making their front-end right.

Lexi Ringsby
aringsby@lbl.gov

Lexi is a junior at UC Berkeley studying chemical engineering. She is interested in energy storage devices and renewable energy technologies.

Ronald Kam
kamronald@lbl.gov

Ronald is an undergraduate student in Chemical Engineering, and was previously an experimentalist developing Li-ion battery anodes. After forming countless SEI layers, he is in a transition state towards studying the theory behind SEI formation. It seems likely he will get over the energy barrier, at least according to his stochastic simulations.

Ben Justus
bwjustus@lbl.gov

Ben is a junior at UC Berkeley studying Materials Science and EECS.

Jerry Lin
jmlin@lbl.gov

Jerry is positively excited to study multivalent battery cathode materials. His interests include energy storage devices, sustainable energy technologies, and chugging cups of coffee. Jerry works as an applications development engineer at KLA.

Cody O'Donnell
ctodonnell@lbl.gov

Cody is a web application developer who spends most of his time thinking about two things: data and users. He loves turning big sets of data into visual, interactive tools that anyone can use. Right now his work is primarily focused on the Materials Project website and the end-user experience.

Aniruddh Khanwale
akhanwale@lbl.gov

Aniruddh is a fourth year studying Materials Engineering, EECS, and Energy Engineering. He enjoys exploring the intersection of computation and science/engineering, particularly in the sustainable, renewable energy spaces. Currently, he is using reaction networks to explore the formation of the SEI.

Nikita Redkar
nredkar@lbl.gov

Nikita is a fourth year Chemical Engineering student. She enjoys computational chemistry and its applications and is excited to be working on the SEI project.

Thea Petrocelli
tbpetrocelli@lbl.gov

Thea is a Berkeley transfer student who is working in the Persson Group. She is very excited to be studying the effects of partially reduced multivalent cations on solvent decomposition in battery electrolytes using DFT.

Rachael Lee
lachaelree@lbl.gov

Rachael is a senior studying Materials Science and Engineering at UC Berkeley. She is currently working on binary solvent electrolytes and is trying to get good at coding.

Dr. Andrew Rosen
asrosen@lbl.gov

Andrew is a Miller Research Fellow who joined the Persson group after pursuing doctoral research on metal–organic frameworks at Northwestern University. A chemical engineer disguised as a materials scientist, he is eager to explore all things high-throughput. One thing’s for sure — Andrew is here to put the fun in density functional theory!

Dr. Hui Zheng
huizheng@lbl.gov

Hui studied how various defects can interact with each other and affect the properties of materials via atomic simulations with DFT and classical MD method enabled by the development of machine-learning potential. She likes swimming in the data pool to explore the trends such that she can provide practical guidance to achieve desired properties.

Dr. Rishabh Guha
rdguha@lbl.gov

In the quest for developing a novel non-destructive evaluation technique during his PhD, Rishabh focused on studying the molecular interactions altering the state of absorbed moisture in a damaged polymer composite. Here in Berkeley, he uses the shuttle to come to the lab as he detests cycling uphill to work on polymer up-cycling.

Laura Zichi
lzichi@lbl.gov

Laura is a SULI intern pursuing a Physics major and Computer Science minor at the University of Michigan. She is interested in computational material science and taking her time while modeling the SEI on long time scales.

Ziyao Luo
ziyaoluo@lbl.gov

Ziyao is an intern from Carnegie Mellon and works on solid-state electrolytes. He is interested in the unpopular amorphous phase of the popular SSE systems, such as LL(uo)Z(iYa)O. He likes cars but not the electric ones; however, having to empty his pocket for the gas when driving all the way from Pittsburgh recently changes his mind.

Santiago Vargas
santiagovargas@lbl.gov

Santiago is a Chemistry PhD student visiting from UCLA’s Alexandrova Group. He is studying the use of machine learning methods to improve the construction of SEI networks in lithium ion batteries. When he’s not fighting bugs in VSCode, he can be found biking around Berkeley and eating his body weight in tacos.

Dr. Sudarshan Vijay
svijay@lbl.gov

Sudarshan is interested in understanding and predicting how atoms and molecules behave during reactions. He studied molecule-surface interactions in catalysis during his PhD at the Technical University of Denmark. He now works on creating machine learning models to predict the behavior of molecules in the solid-electrolyte interface.

Xiaoxu Ruan
XiaoxuRuan@lbl.gov

Xiaoxu joined the group in Dec 2021 as a master’s student and now as a research assistant since June 2022. She is using Molecular Dynamics to understand how ion solvation effect will influence polymer hydrolysis, hoping to solve the plastic recycling issue. She likes cooking and trying different recipes.

Sophia Baker
smbaker@lbl.gov

Sophia is a third-year Chemical Engineering student at UC Berkeley. Since making the transition from her hometown of Yokohama, Japan, she’s been busy thinking about other kinds of transitions - polymorphic phase transitions - which she hopes to use computational chemistry and DFT to figure out. Though a generally flawless individual herself, her work seems to contain a lot of defects.

Janosh Riebesell
janosh@lbl.gov

Janosh likes to pretend machine learning could someday help accelerate materials discovery. He loves code that just works and spends some of his free time squashing pymatgen bugs. If he’s not at his desk, he can sometimes be found somersaulting on the trampolines behind the lab.

Shehan Parmar
sparmar@lbl.gov

Shehan is a visiting Ph.D. student studying Computational Chemistry at GaTech’s McDaniel Group. He is exploring graph neural networks as surrogates for generating molecular dynamics force fields designed to study ionic liquids and electrolytes. In his spare time, Shehan applies his knowledge of graphs by walking along the streets (“edges”) of Berkeley in search of new boba spots (“nodes”).