Working at the intersection of quantum chemistry, statistical mechanics, and computer/data science at
@UCSanDiego
. Account managed by all group members.
🚨 MBX v1.2 released! 🚨
We are thrilled to announce the release of MBX v1.2 for
#datadriven
#manybody
simulations using the MB-pol potential for
#water
🌊 () and MB-nrg potentials for various molecular systems 🧬 ().
Get
Super excited to share that our latest developments in the
#MBX
software now enable simulations of
#water
in various environments at the CCSD(T) level of accuracy!
Just for fun during this long weekend, here's an example of MB-pol
#water
in a carbon
#nanotube
.
If you're
Ever wondered if we could model
#water
to autoionize and correctly predict pH = 7? 🤔 Well, now we can! 😎
In our latest
@ChemRxiv
preprint, we introduce a
#deepneuralnetwork
potential trained on density-corrected
#DFT
that predicts the autoionization constant of water to be Kw
#DFT
&
#MachineLearning
, together, can accelerate robust
#compchem
modeling of
#ManyBody
interactions & chemical processes in complex systems. In this
#review
, we discuss the data-driven modeling of water and aqueous systems based on DFT…
👉
Absolutely thrilled to see our project funded by
@NSF
!
Calling all
#pirates
! If you're looking for a
#PhD
or a
#postdoc
at the intersection of chemistry, physics & computer/data science, feel free to DM us. Let's shape the future of
#compchem
simulations together at
@UCSanDiego
!
What a great day, so far! ☀️😎
As we enjoyed
#SolarEclipse2024
, our latest
#compchem
paper on rationalizing many-body effects in recent DeePMD potentials for water went live in
@JChemPhys
! (What can this mean?! 😆🤪)
This Featured Article is part of the Special Collection "Water:
Congratulations to
@UCSDChemBiochem
Professor Francesco Paesani for receiving the
@DeptofDefense
2020 Multidisciplinary University Research Initiatives (MURI) Award!
Taking the "/" out of QM/MM! Our
#manybody
models allow for a seamless transition between
#QM
and
#MM
. Among us, we call it the "gold standard for QM/MM" but we may be biased 😎. Great collaboration with
@Fil_Lipparini
and
@CisnerosRes
led by Teri!
Read:
Taking the "/" out of QM/MM! Our
#manybody
models allow for a seamless transition between
#QM
and
#MM
. Among us, we call it the "gold standard for QM/MM" but we may be biased 😎. Great collaboration with
@Fil_Lipparini
and
@CisnerosRes
led by Teri!
Read:
As you may know, on Nov 22, 2022, Cianna, one of our brilliant
#PhD
students fell extremely ill. For several weeks, we did not know what the future would hold. Five months later, Cianna is on her way to recovery! Let's all be part of
#TeamCianna
!
#phdlife
Hot off the press! In our latest
#compchem
paper, we combine
#PIMD
simulations with
#MBpol
and
#TDDFT
calculations to analyze the
#Xray
emission spectrum of
#water
and
#ice
in terms of local H-bonding motifs. Nice collaboration with the Li group at
@UW
!
Hot off the press! In
@NatureComms
, we present
#compchem
density-corrected SCAN (DC-SCAN) calculations for
#water
which, minimizing density-driven errors, elevate the accuracy of the SCAN functional to that of “gold standard”
#CoupledCluster
theory.
👉
1/5
🎉 Wonderful news from our group!!!
Last year in January, Cianna, our amazing
#PhD
student was leaving
@UCSDHealth
after more than a month in the ICU at
@ucsdpccm
. Today, she is taking her first steps outside!
This is more than just a walk; it’s a huge leap forward on her way
Celebrating the birth of Density-Functional Theory (DFT) today
@UCSDPhySci
! "It's an amazing opportunity to meet the minds behind some of the ideas that changed
#compchem
forever", said the Pirates, pictured here with Profs. Giulia Galli, Roberto Car, John Perdew & Lu Jeu Sham.
Our lab feels privileged and excited to be represented at the birthday symposium 🎉 in honor of the legendary John Perdew where we all had the unique opportunity to admire his original drawing of Jacob's ladder of
#DFT
approximations & witness firsthand his mastery of
#DFT
😎
What a special day to remember!
Today, Cianna, one of our
#PhD
#pirates
, took her first steps outside since her health scare in November 2022.
We roamed the Westfield UTC Shopping Center in La Jolla, enjoying the SoCal sun 🌞 (finally 😉), soaking in the sights and sounds,
Do you want to make
#COFs
with higher charge mobilities? Our latest
#compchem
study shows that you have to control nanoscale defects and the location of the counteranions. Shout out to Dr. Ghosh for leading this project!
👉
After extensive studies, today we reached the conclusion that TIP3P is the best water model and from now on we will only run
#compchem
simulations with it.
Check out our last paper of the year! In this collaborative research with the
@Komorlab
, we combine
#compchem
simulations and experiments to understand the effects of mutations on off-target
#RNAediting
by adenine
#BaseEditors
!
Read:
🎉 Thrilled to announce that Roya, one of our talented undergraduates, has been selected as a recipient of the 2023-24 Physical Sciences Dean’s Undergraduate Awards for Excellence!
Interested in learning more about her
#compchem
🖥️ research? Check out her
@ChemRxiv
preprint on
It was great to host Prof. Weitao Yang (
@WeitaoYangGroup
) from
@DukeChemistry
today for the Distinguished Lecture in Theoretical and Computational Chemistry and to learn about the latest and greatest developments in
#DFT
🖥️
We definitely had lots of fun playing with our
#MBX
v0.3.0a is released! New PEFs are available with a brand new interface to
#LAMMPS
. Start running your
#compchem
simulations at the cost of
#FFs
with
#CCSDT
accuracy now! Check it out at:
Stay tuned for the grand release later this year!
Currently on
@ChemRxiv
, just accepted for publication in
@JChemPhys
! 🎉
👉
In this paper, we test several neural network potentials for
#water
based on the DeePMD framework, which were derived by both us and other researchers, using our MB-pol
🎉 We're thrilled to introduce four amazing new members who've joined our group:
🔹 Benjamin, an undergraduate majoring in physics (
@UCSDPhysics
), brings his enthusiasm and a keen interest in
#quantum
phenomena and
#compchem
simulations.
🔹 Jiwon (
@huhji123
), our new
#PhD
Ecstatic🥳 to see our
#compchem
paper led by
@SigbjornBore
in collaboration with
@PiaggiPablo
, and Roberto Car on the phase diagram of TIP4P/🧊 in the
@JChemPhys
Special Topic on Fluids Meets Solids! 👉 Stay tuned for the MB-pol phase diagram of
#water
!
🎉 Thrilled to share that Hilliary's first first-author paper on the molecular driving forces behind
#water
adsorption 🫧 in MOF-808 has been accepted for publication in
@JChemPhys
!
By comparing MOF-808 with UiO-66, Hilliary's
#compchem
simulations 🖥️ with our MB-pol
#datadriven
Thrilled, humbled, and, yes, filled with pride as our
#MBpol
#datadriven
#manybody
potential for
#compchem
simulations of
#water
is praised for its accuracy and predictive power at Pablo Debenedetti's birthday symposium!
Haven't read our paper yet?
👉
🎉 Congratulations to our own Dr. Saswata Dasgupta for receiving the prestigious
@SchmidtFutures
Eric and Wendy Schmidt AI in Science Postdoctoral Fellowship! We can't wait to see the breakthroughs he will make by combining
#AI
and
#compchem
🚀
👉
🎉 Delighted to see the first first-author paper of our fantastic
#pirate
undergrad Roya in its final format with volume and page numbers in
@JPhysChem
B! 🏄♀️
👉
In this study, we use our
#MBnrg
#datadriven
#manybody
potentials to connect hydration
Great news! Our manuscript on
#COFs
has been accepted in
@ChemicalScience
! Thank you
#reviewer2
for this uplifting comment: "This work is very likely to become a classic for the COF spectroscopy in the coming years". Impatient? Read the preprint at:
When the pandemic started, we decided to use our shelter-in-place time to explore new research directions. Today, we are excited to report our first
#compchem
paper on charge transport in
#COFs
. Shout out to our fantastic postdoc Raja Ghosh!
Read at:
Delighted to see our paper selected by
@NatureComms
for the collection "Computation and Machine Learning for Chemistry"! We show that our
#datadriven
#manybody
formalism applied to density-corrected
#DFT
elevates the accuracy of the SCAN functional for
#water
to that of CCSD(T).
🎉 Double the excitement today!
We're overjoyed to see Cianna being the recipient of the San Diego Fellowship! After overcoming incredible challenges, she continues to push
#compchem
boundaries 🖥️🧬. So proud of you, Cianna! Stay tuned...
Cianna's story:
Our
#compchem
perspective on polarizable
#water
models is out in
#JCP
!
#MBpol
serves as a reference & can guide future developments that would benefit from synergistic efforts aimed at integrating the best aspects of both
#polarizable
&
#manybody
models.
Excited to share our latest
#compchem
work showing that, by exploiting the "nearsightedness of electronic matter", we can build
#datadriven
#manybody
models for generic molecules, with arbitrary QM accuracy! Next stop:
#CCSDT
many-body proteins 😎
👉
1/2
It is an immense privilege and a great honor for our group to be mentioned by John Perdew in his autobiography "My life in science: Lessons for yours?" that just appeared in
@JChemPhys
:
👉
Shout-out to Dr. Saswata Dasgupta (
@quantum_winger
) in our group,
🎉 Exciting news!
@EtiennePalos
, our PhD student, has been awarded the
#ThinkSwiss
Research Scholarship!
This fall, he'll embark on a new
#compchem
adventure during his research stay in the group of Prof. Stefan Vučkovic (
@stefan_theochem
) at
@unifr
🇺🇸✈️🇨🇭
Congrats!
Frustrated by
#DFT
simulations that don't reproduce the properties of
#water
? We show that combining density-corrected SCAN with a
#manybody
formalism, our
#datadriven
MB-SCAN(DC) model is what you need! Exciting collaboration with John Perdew!
👉
1/2
Excited to share on
@ChemRxiv
the final version of our
#compchem
paper where we show that our
#datadriven
#manybody
MB-pol potential reproduces the phase diagram of
#water
with an unprecedented level of realism. Stay tuned for the official release!
👉
Excited to share our
#compchem
collaboration with
@PiaggiPablo
and Roberto Car (
@Princeton
) on calculating the phase diagram of
#water
from enhanced sampling simulations with the TIP4P/Ice model. Shoutout to
@SigbjornBore
for leading this effort!
👉
1/3
Francesco honed in on connections between rigorous representations of many-body interactions in water and deep potential neural network potentials, and the path toward realistic modeling of complex systems!
Great talk at the vibrant
#MachineLearning
in Chemical Physics
Fun times today as Francesco joined Cianna at the pool table to practice the law of physics 😎. Cianna's journey of resilience continues to inspire all of us.
Support her recovery at .
Let's keep the positive energy flowing!
#phdlife
#phdchat
#compchem
Today, we moved our lab to Cianna's place. Talking science & working together was finally as exciting as it used to be! If you can, please donate to help Cianna go back full time to her
#PhD
research!
@UCSanDiego
@UCSDPhySci
@UCSDChemBiochem
@UCSDalumni
👉
As you may know, on Nov 22, 2022, Cianna, one of our brilliant
#PhD
students fell extremely ill. For several weeks, we did not know what the future would hold. Five months later, Cianna is on her way to recovery! Let's all be part of
#TeamCianna
!
#phdlife
Cheers Dr. Hunter! Kelly has successfully defended her thesis titled "Theoretical Modeling of Water Confined in Metal-Organic Frameworks for Atmospheric Water Capture". Kelly is a superstar and has made great contributions to
#compchem
. A true
#pirate
! We wish you all the best!
We are excited for Dr. Raja Ghosh to join our department as an assistant professor in January 2024. He is a theoretical/computational chemist, developing theoretical models, large-scale MD simulations, and more.
#ChemPack
@NCState
@NCStateSciences
@NCStateChemGSA
What a wonderful surprise! Ge Yang, a former
#Chem126
undergrad & now a
#PhD
student at
@RutgersU
School of Pharmacy, visited Francesco with his first paper 🎉. The learning journey is so awe-inspiring! We couldn't resist capturing this
#proudprofessor
moment 📸
#RealTimeChem
Francesco's interview on our
@NatureComms
paper about the phase diagram of
#water
is online!
Bridging experimental and theoretical gaps with
#datadriven
#manybody
simulations is a game-changer in
#compchem
. Stay tuned!
Paper:
1/4
Our team is all geared up for the
@GordonConf
"Chemistry and Physics of Liquids" next week! If you're attending, swing by our posters to hear the latest and greatest 😎 about our
#datadriven
#manybody
potentials for aqueous solutions 🌊 and beyond 🧬
#compchem
#RealTimeChem
#MBX
v0.2.2a is released! New functionalities are available for
#compchem
simulations of multicomponent systems, from the gas to the condensed phase, using our
#datadriven
#manybody
models with
#CCSDT
accuracy. Check it out at: .
Stay tuned for updates!
Our
#manybody
perspective on polarizable and flexible
#water
models for
#compchem
simulations is now on
@Chemrxiv
. We hope it can be useful to guide future developments of
#water
models that approach “the right answers for the right reasons”.
Read it at:
🎉 Thrilled to be at
@Princeton
for the birthday symposium, honoring the one and only Pablo Debenedetti. His groundbreaking work on metastable liquids, especially
#water
, has not only shaped the field but inspired countless researchers 🖥️🔬. A true role model in the community!
When the pandemic started, we decided to use our shelter-in-place time to explore new research directions. Today, we are excited to report our first
#compchem
paper on charge transport in
#COFs
. Shout out to our fantastic postdoc Raja Ghosh!
Read at:
🚨 Our last
#compchem
paper of 2023 (
@JCIM_JCTC
)! We analyze the performance of dispersion-corrected
#DFT
models across diverse noncovalent systems & highlight the importance of physics-based models to correctly describe molecular interactions 🖥️
👉
1/2
Nice to see that steps are taken to improve
#DFT
#compchem
simulations of
#water
by addressing limitations in the representation of
#manybody
contributions. Delighted to see that
#MBpol
is still leading the way and represents a reference for other models.