Paesani Lab
@PaesaniLab
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Working at the intersection of quantum chemistry, statistical mechanics, and computer/data science at @UCSanDiego . Account managed by all group members.
La Jolla, CA
Joined October 2017
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🚨 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
0
0
4
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
4
18
126
#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…
👉
2
12
86
Hot off the press in
@ScienceAdvances
! Congrats to
@kartik_lakshmi
for her first first-author
#compchem
🖥️ paper on
#baseeditors
🧬 in a
#rigorouspreciseandfun
#biochem
collaboration with the
@KomorLab
!
Thanks to
@NIHFunding
@XSEDEscience
.
More at
0
8
78
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:
0
8
74
Congratulations to
@UCSDChemBiochem
Professor Francesco Paesani for receiving the
@DeptofDefense
2020 Multidisciplinary University Research Initiatives (MURI) Award!
0
1
15
5
4
74
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:
0
9
69
It looks like our
#manybody
QM/MM without the "/" will appear soon in
@jctc_papers
😀!
Stay tuned for
#compchem
#DFT
-in-
#MBDFT
simulations of chemical reactions in solution...
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:
0
9
69
0
7
69
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
2
10
66
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
3
14
63
📢 Hot off the press! Our
#compchem
paper on the phase diagram of
#water
calculated with our MB-pol
#datadriven
#manybody
potential is now live in
@NatureComms
! Experience the thrill of a
#water
potential with unprecedented realism 😎
👉
1/3
2
6
61
🎉 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
0
1
58
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.
2
7
59
Congratulations to Francesco for being named the Kurt Shuler Faculty Scholar at
@UCSDPhySci
@UCSDChemBiochem
!
#compchem
#RealTimeChem
2
0
57
For prospective
#PhD
students: This is how a typical day for
#theochem
/
#compchem
#Phd
students looks like at
@UCSanDiego
!
@UCSDPhySci
@UCSDChemBiochem
@HDSIUCSD
@SDSC_UCSD
3
4
57
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.
5
2
56
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:
1
11
55
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
0
2
54
Our
#compchem
#QM
/
#MB
scheme is out in
@jctc_papers
! We show that using our
#manybody
models significantly suppresses discontinuities between
#QM
and
#MM
regions seen in standard QM/MM schemes. Fun collaboration with
@CisnerosRes
&
@Fil_Lipparini
!
Read at:
2
10
54
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
0
8
51
🎉 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
0
2
52
#Quantum
#compchem
moves ahead of experiment in
@NatureChemistry
! Our
#PIMD
,
#RPI
and
@plumed
#ManyBody
simulations demonstrate
#tunneling
in
#HydrogenBond
rearrangements in
#ion
-
#water
complexes.
@UCSDChemBiochem
@UCSDPhySci
@SDSC_UCSD
@NSF
@CAICECCI
2
6
49
The feeling when
@NatureComms
emails you with "We are delighted to accept your manuscript"!
Awesome work by
@KellyHunter19
and
@adam_boats
in a fun collaboration with the
@DincaGroupMIT
.
Stay tuned for the paper...
@UCSDPhySci
@UCSDChemBiochem
1
3
50
Excited to see our
#compchem
paper on
@DeepMind
DM21 accepted in
@JChemPhys
. 1) DM21 is a robust functional for water systems, 2) our
#datadriven
#manybody
model enables efficient
#MDsimulations
with DM21,3) DC-SCAN performs better for neutral water.
👉
1/2
1
12
48
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
!
2
8
49
🎉 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
1
4
48
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?
👉
0
1
48
Congrats to
@Kartik_Lakshmi
for leading our debut in
#compbiochem
with a paper on the modeling of
#baseeditors
in collaboration with
@KomorLab
which got officially accepted today in
@ScienceAdvances
.Stay tuned for details!
#compchem
#geneticengineering
@UCSDPhySci
@UCSDChemBiochem
2
9
46
How it started, how it's going... Congrats Dr.
@KellyHunter19
, Dr.
@kartik_lakshmi
, and Dr. Teri Lambros!
#rigorouspreciseandfun
#OnceAPirateAlwaysAPirate
@UCSanDiego
@UCSDPhySci
@UCSDChemBiochem
@SDSC_UCSD
@ucsdgraddiv
@ucsdgradlife
@PhDVoice
3
4
48
It's always exciting to see how
@ChengBingqing
and
@tiwarylab
continue pushing the boundaries of
#compchem
simulations by integrating
#StatMech
and
#MachineLearning
!
@MolSSI_NSF
MLchem2023
1
0
46
🎉 Big welcome back to campus for Cianna! After overcoming significant challenges (), she's back to her
#compchem
research 🖥️. Stay tuned for what’s coming next!! 🚀
#phdlife
#phdchat
#rigorouspreciseandfun
@UCSanDiego
@UCSDPhySci
@UCSDChemBiochem
1
7
45
🎉 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
🚀
👉
2
0
46
Congrats to our wonderful
@KellyHunter19
for winning the ACS PHYS session best poster award after two wonderful talks today!! We are so proud of you
@UCSDChemBiochem
@UCSDPhySci
#compchem
#ACS
#ACSSanDeigo
2
1
47
🎉Our study of
#water
in NU-1500 with
@Xiong_Group
&
@OmarFarha5
is out in
@CommsChem
! Our
#compchem
simulations &
#IR
spectra provide molecular insights into the adsorption mechanism & pave the way for designing efficient
#water
harvesting
#MOFs
.
👉
1/2
2
8
45
We are proud to introduce Dr.
@kartik_lakshmi
! A true trailblazer, she started a completely new research project in our group, working on
#compchem
🖥️ modeling of
#baseeditors
🧬! We can't wait to see what great things you will do next at
@metagenomi
!
#OnceAPirateAlwaysAPirate
1
4
46
Just published!🎉Check out our
#compchem
paper led by
@EtBuVu
in which we develop a proof-of-concept fragmented many-body model for linear alkanes of arbitrary length!📏Find it in
@JCIM_JCTC
today!👉
@UCSanDiego
@UCSDPhySci
@UCSDChemBiochem
1
4
45
Many thanks to
@AIP_Publishing
and
@JChemPhys
for the
#Scilight
of our latest
#compchem
paper assessing the reliability of
#neuralnetwork
potentials trained on our MB-pol
#datadriven
#manybody
potential for
#water
!
0
5
44
Interested in
#waterharvesting
? Today in
@JPhysChem
we move one step closer to realistic
#compchem
modeling of
#water
in
#MOFs
by integrating
#quantumdynamics
#MBpol
simulations &
#IRspectroscopy
. Nice collaboration with
@Xiong_Group
&
@seth_cohen_lab
!
👉
0
4
44
🎉 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
0
2
44
Ever wondered the lower limit for ice formation. Check out
@cenmag
talk about our latest work!
@UCSDChemBiochem
@UCSDPhySci
#compchem
via
@cenmag
0
10
42
Congrats to all the recipients of the 2019
@AmerChemSociety
Physical Chemistry Divison Awards!
1
8
44
Celebrating 10 years of our MB-pol
#datadriven
#manybody
potential, we are excited to share our latest
@ChemRxiv
preprint on the quantum phase diagram of
#water
calculated using
#compchem
simulations with
@plumed_org
. Great work by
@SigbjornBore
!
👉
1/7
1
9
44
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:
1
1
43
We are using this quarantine to learn about
#compchem
simulations of
#freeenergies
and
#phasediagrams
with our
#manybody
models. What a great excuse for having an exciting virtual meeting with the
#masteroffreeenergies
, the one and only
@GroupParrinello
!
#RealTimeChem
1
3
43
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).
0
9
43
Cianna joined our group as an undergrad in April 2020. After more than a year of
#zoom
meetings and getting her degree in biology, we are excited to finally meet in
#3D
and welcome her as our new
#PhD
student!
@ucsdgradlife
@UCSDPhySci
@UCSDChemBiochem
0
0
43
🎉 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:
11
7
37
Super-excited to see our
#experimental
-
#compchem
work with the
@Xiong_Group
out in
@J_A_C_S
! We combine
#SFG
spectra &
#MBpol
#manybody
simulations to determine the mechanisms of
#water
uptake in
#MOFs
.
@doescience
funded. Stay tuned for more 😎!
👉
2
4
43
Excited to share our latest
#compchem
#MBpol
simulations!
#NuclearQuantumEffects
&
#FermiResonances
are needed for a correct modeling of the IR spectra of
#water
in
#MOFs
for
#waterharvesting
. Great collaboration with
@seth_cohen_lab
&
@Xiong_Group
!
Read:
0
7
42
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
1
7
42
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,
0
2
42
🎉 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!
4
1
42
Happy birthday Francesco! We had a virtual
#boba
birthday celebration to celebrate our wonderful PI!
#compchem
#rigorouspreciseandfun
@UCSDPhySci
@UCSDChemBiochem
@PLBioSubgroup
3
1
41
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
3
5
41
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!
👉
0
7
39
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
2
9
38
We are beyond ecstatic to see Cianna in the lab today after more than 5 months!
Please help Cianna go back full time to her
#PhD
#compchem
research on antifreeze and ice nucleating
#proteins
by joining
#TeamCianna
👉 !
#phdlife
#phdchat
#RealTimeChem
0
8
40
The science (and fun) never stops! Stay healthy and safe everyone!
#rigorouspreciseandfun
@PLBioSubgroup
@UCSDPhySci
@UCSDChemBiochem
0
5
39
Our
#review
"Data-driven many-body potentials from density functional theory for aqueous phase chemistry" is
#Featured
in
@ChemPhysRev
!
If you're interested in the intersection between
#compchem
&
#MachineLearning
, check it out!👉
1
5
39
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
0
3
39
There's no better way to kick off the new academic year at
@UCSanDiego
than pizza with the
#pirate
crew!
@UCSDPhySci
@UCSDChemBiochem
@HDSIUCSD
@SDSC_UCSD
1
0
39
Looks like the most appropriate place to finalize our
#compchem
manuscript on the
#Xray
emission spectrum of
#water
...
#RealTimeChem
@UCSanDiego
@UCSDPhySci
@UCSDChemBiochem
1
2
39
Good morning from
#ACSSpring2024
!
The symposium in honor of the 65th birthday of Greg Voth (
@VothGroup
) kicked off with a great talk by Giulia Galli (
@GalliGroup
) on inorganic aqueous interfaces from first principles
#compchem
simulations!
#ScienceLegacy
#HappyBirthdayGregVoth
0
2
39
What a way to start the week! 🌞 🌊
Congrats to
@EtiennePalos
for being selected as the '22-'23 Bruno Zimm Award winner, in recognition of research excellence in physical chemistry
@UCSDChemBiochem
!
#compchem
@UCSanDiego
0
0
39
Accepted in
@JChemPhys
! We explore the prospect of combining the accuracy of our
#datadriven
#manybody
MB-pol potential with the efficiency of
@DeepModeling
#NeuralNetworks
to scale up
#compchem
simulations of water over the whole phase diagram.
👉
1/6
1
7
38
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
2
10
66
1
4
37
0
2
38
Congratulations to our fantastic
#postdoc
Dr. Raja Ghosh! We're so proud of you & can't wait to see the amazing things you'll accomplish at
@NCStateChem
!
#OnceAPirateAlwaysAPirate
@UCSDPhySci
@UCSDChemBiochem
Want to know more?
👉
👉
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
3
4
38
1
2
38
Super-excited to see our
#MURI
on the "Mechanisms of Ice Nucleation and Anti-Icing Constructs" funded by
@AFOSR
! We look forward to 5 years of exciting interdisciplinary research!
More info at
@UCSanDiego
@UCSDPhySci
@UCSDChemBiochem
1
2
37
Congrats to Cianna, who passed her 2nd-year exam with flying colors today! On the road from
#ICU
to
#PhD
, she's engineering antifreeze proteins with
#MolecularDynamics
and
#MachineLearning
. A true & inspiring
#pirate
!
Join
#TeamCianna
👉 !
#phdlife
2
3
37
#compchem
meets
#inorgchem
! An exciting
@NatureComms
paper with
@DincaGroupMIT
on
#water
in
#MOFs
modeled with
#MBpol
. Congrats to
@KellyHunter19
&
@adam_boats
for leading and thanks to all
#reviewers
!
@UCSDPhySci
@UCSDChemBiochem
@ChemistryMIT
@MOF_papers
2
5
37
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
0
0
36
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
2
3
36
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
0
1
36
On this
#worldwaterday
, we are happy to share our
@jctc_papers
on
#MBpol
, our
#manybody
model that enables accurate
#compchem
simulations of
#water
across all phases.
0
4
36
#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!
1
5
35
We are beyond excited to welcome
#pirate
Cianna home after more than four months! We look forward to seeing her on campus soon. Stay tuned!
#OnceAPirateAlwaysAPirate
@UCSanDiego
@UCSDPhySci
@UCSDChemBiochem
@HDSIUCSD
@SDSC_UCSD
@ucsdgepa
#compchem
#RealTimeChem
1
3
35
Excited to share MBX, our software for
#datadriven
#manybody
potentials! MBX enables realistic
#compchem
simulations by integrating
#machinelearning
representations of
#manybody
interactions with physics-based models.
👉
👉
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🎉 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!
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The Paesani Lab
#pirates
are having a fun time hanging out together and enjoying the sunny weather 🌞 in San Diego!
#rigorouspreciseandfun
#OnceAPirateAlwaysAPirate
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Celebrating that Francesco is one year wiser at the front of our
#compchem
lab! Happy birthday, Francesco!
#birthdayboy
@UCSDPhySci
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Excited to share on
@chemrxiv
how to develop
#manybody
models, with
#CCSDT
accuracy, through
#activelearning
of
#manybody
interactions!
#NSFfunded
#MachineLearning
@UCSDPhySci
@UCSDChemBiochem
@ucsd_cse
@DataSciUCSD
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🚨 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 🖥️
👉
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