CompChemNews @CompChemNews
Joined December 2011-
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[JCTC] [ASAP] Symmetry-Breaking Manipulated Channel Ergodicity in Intramolecular Singlet Fission Uncovered Statistically by Molecular Dynamics Samplings dlvr.it/Sr5WR9
[JCTC] [ASAP] Atomic Cluster Expansion for Quantum-Accurate Large-Scale Simulations of Carbon dlvr.it/Sr5FBl
[JCTC] [ASAP] Ultrafast Electronic Coupling Estimators: Neural Networks versus Physics-Based Approaches dlvr.it/Sr4tCb
[JCTC] [ASAP] Strategies to Calculate Fukui Functions and Applications to Radicals with SOMO–HOMO Inversion dlvr.it/Sr4QFX
[JCTC] [ASAP] Binding-and-Folding Recognition of an Intrinsically Disordered Protein Using Online Learning Molecular Dynamics dlvr.it/Sr3V0n
[JCTC] [ASAP] Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations dlvr.it/Sr2tCw
[JCTC] [ASAP] Correction to “A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations” dlvr.it/Sr2fKG
[JCTC] [ASAP] Self-Consistent Chemical Pressure Analysis: Resolving Atomic Packing Effects through the Iterative Partitioning of Space and Energy dlvr.it/Sr2NBg
[JCTC] [ASAP] Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces dlvr.it/Sr21tf
[JCTC] [ASAP] Assessing the Current State of Amber Force Field Modifications for DNA2023 Edition dlvr.it/Sr1Zxx
[JCTC] [ASAP] Chemical Bonding in Large Systems Using Projected Population Analysis from Real-Space Density Functional Theory Calculations dlvr.it/Sr00DP
[JCTC] [ASAP] Approaching Coupled Cluster Accuracy with Density Functional Theory Using the Generalized Connectivity-Based Hierarchy dlvr.it/SqzmdR
[JCTC] [ASAP] High-Throughput Screening and Prediction of High Modulus of Resilience Polymers Using Explainable Machine Learning dlvr.it/SqzVgG
[JCTC] [ASAP] MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations dlvr.it/Sqz80c
[JCTC] [ASAP] Clustering Heterogeneous Conformational Ensembles of Intrinsically Disordered Proteins with t‑Distributed Stochastic Neighbor Embedding dlvr.it/Sqyjgy
[JCTC] [ASAP] Unveiling the Excited State Dynamics of Indole in Solution dlvr.it/Sqr9w6
[JCTC] [ASAP] Performance of the r2SCAN Functional in Transition Metal Oxides dlvr.it/Sqr0r4
[JCTC] [ASAP] Nuclear–Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics dlvr.it/SqqnPB
[JCTC] [ASAP] Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry dlvr.it/SqpfHV
[JCTC] [ASAP] Reactive Martini: Chemical Reactions in Coarse-Grained Molecular Dynamics Simulations dlvr.it/SqpNzQ
Jan Jensen (janhjense... @janhjensen
9K Followers 598 Following Computational chemist at the University of Copenhagen. PChem Editor-in-Chief @PeerJChemistry. #compchem
JCIM & JCTC Journals @JCIM_JCTC
10K Followers 983 Following Tweets from Journal of Chemical Information and Modeling (JCIM) and Journal of Chemical Theory and Computation (JCTC) from @ACSPublications
Mario Barbatti @MarioBarbatti
5K Followers 1K Following Theoretical chemist and physicist Professor Aix Marseille Univ Senior member @InstUnivFr Head of the ICR #TheoChem group https://t.co/xTjlPkUqCQ
Olexandr Isayev 🇺�... @olexandr
10K Followers 4K Following #CompChem Prof @CMU_Chem. Connecting chemical sciences with AI & #MachineLearning. #tarheels fan. Care:#design, #photography #Ukraine #cats🐈 Rants are mine
Ariane Nunes Alves @anunesalves
5K Followers 3K Following Computational Biochemist | Lead Researcher @CNPEM | Associate Editor @jcim_jctc | 🇧🇷 #CompChem (ligand binding kinetics, crowding)
Joaquin Barroso @joaquinbarroso
7K Followers 4K Following Computational Chemist @UNAM_MX Science and baseball fan. Proud #LatinXChem. Follow me for #CompChem tips and jokes. Motto: “Make like a Molecule and React!”
Gabriel Merino @theochemmerida
7K Followers 2K Following Theoretical chemist @cinvestav Merida. Associate Editor for @ChemicalScience. Member of the IAB of @angew_chem. Fellow of @RoySocChem. Co-Founder of @LatinXChem
Caroline Lynn Kamerli... @kamerlinlab
8K Followers 6K Following Prof @GT_Chem @ga_res_alliance Eminent Scholar. Pianist, photographer, foodie, dreamer, mom. She/they. #FirstGen #MENA ❤️☀️💚 All views my own.
Miranda Quintana Grou... @GroupQuintana
4K Followers 2K Following RamO(N) Miranda-Quintana group @UF Theoretical and Computational chemistry.
Pierre-Francois Loos @TitouLoos
2K Followers 2K Following Theoretical chemist @CNRS @LCPQ_UMR5626 interested in excited states and developing @quantum_package #compchem #ercCoG
Marco De Vivo @devivo_marco
4K Followers 1K Following Lab Head & Associate Director at @IITalk. Exec Editor of JCTC (@ACSPublications). Director https://t.co/EaKGmk2ACv. Co-Founder @IAMABiotech. Passionate about science!
Lars Goerigk @lgoer_compchem
3K Followers 1K Following Associate Professor, @ChemistryUoM @scimelb @unimelb; Associate Editor @PCCP #theochem #compchem #ozchem (views are my own) (he/him)
Juan José Nogueira P... @juanjnogueira
1K Followers 1K Following Group leader of #MoBioChem at @UAM_Madrid Theoretical and computational chemistry @EM_TCCM coordinator
Anatole von Lilienfel... @ProfvLilienfeld
6K Followers 5K Following FOLLOWS YOU Prof @UofTArtSci @UofTEngineering @researchuoft @acceleration_c @VectorInst; https://t.co/hCg3cdTftQ
Manas Sharma, PhD �... @ManasSharma07
1K Followers 1K Following Postdoc @iiscbangalore 🎓PhD from @UniJena 👨💻Developed @CrysXApp 📽️YouTube (~20k): https://t.co/pGCKwodN5B 📸Instagram: https://t.co/TECcZFp1OG
Sebastian Kozuch Comp... @KozuchSebastian
2K Followers 761 Following Chemistry Prof. @bengurionu 🇮🇱🇦🇷 Quantum, Catalysis, Tunneling and the Chemical Bond. Plus some other stuff loosely connected with science and the academy.
Machine Learning: Sci... @MLSTjournal
9K Followers 10K Following A multidisciplinary, #openaccess journal devoted to the application and development of #machinelearning for the sciences. Published by @IOPPublishing.
Raghunathan Ramakrish... @raghurama123
2K Followers 1K Following Passionate about computational sciences and mathematical modeling
Leticia Madureira @LetciaMariaPeq1
3K Followers 4K Following PhD candidate and TA at @CmuScience. Computational Quantum Chemist. Julia/Rust developer in Scientific Computing tools. 🤓 💻🧪⚛️✝️🙋🏻♀️
Vojtech Spiwok 🇺�... @spiwokv
3K Followers 5K Following Professor at UCT Prague interested in biomolecular simulations, enhanced sampling techniques, structural bioinformatics and drug design.
Táo xanh @Taoxanh24
0 Followers 11 Following
Sourav Satapathi @Sourav3126
18 Followers 206 Following
Heihei @Heihei_666666
8 Followers 782 Following
Le Bonhomme Pharma @BonhommePharma
221 Followers 2K Following We've been told to say NO to drugs. Bonhomme disagrees. DRUG IS ALWAYS AN ANSWER— sometimes the only one available. We’re ALL IN psychopharmacology.
Hassan Khartabil @khartab
3K Followers 6K Following Theoretical & computational chemist #compchem #HPC #Recherche #EnseignementSup #ESR #Université #CharlevilleMézières #Ardennes **Perso acc**RTs not endorsements
Fabio Affinito @fabioaffinito77
76 Followers 345 Following
Alexandrova Lab @alexandrova_lab
19 Followers 113 Following A group of computational chemists at UCLA. We study catalysts, materials, and complex (bio)molecular systems (and make them better!) Student-run account.
Ahmet Altun @ahmetaltunfatih
4 Followers 30 Following
d23na @RashidiDon98062
0 Followers 13 Following
Jugaad and science @Anikethota123
1 Followers 301 Following
Viejay Ordillo @vzordillo
56 Followers 694 Following doctoral researcher (materials informatics) @NAIST_MAIN | "the world is not a wish granting factory" from tfios by john green
Jumoke | Future Compu... @BamBam368124517
2 Followers 13 Following Purely Outstanding ✨||The Topic 👌& Top Pick in Footwear||Simple yet Sophisticated Chemist🦋||Polymath ML Engineer☁️🔬
Himanshu Sharma @Himanshu_S_Chem
135 Followers 392 Following Research Scholar Computational chemist @CSIR-NCL, #Aromaticity, #Reaction mechanisms, chemical bonding,main-group-chemistry
Ligand in the Loop @LigandintheLoop
4 Followers 180 Following I'm a pharmaceutical chemist working at the interface of cheminformatics, molecular modeling, and machine learning. All views are my own.
Acta Physico-Chimica ... @ActaPhysChimSin
571 Followers 6K Following Acta Physico-Chimica Sinica (IF = 13.7), a journal from Chinese Chemical Society @ChineseChemSoc and Peking University @PKU1898, focusing on #Physical_Chemistry
Sida Sun @ssunmlchem
1 Followers 38 Following Boya postdoctoral fellow/PhD '25/BSc '20 @ Peking University. Machine learning/computational catalysis/carbon nanotubes. Views are my own.
Shruti Moorthy @shruti_moorthy
68 Followers 249 Following
David Nugroho @James_D1293
273 Followers 471 Following Im David, i from Indonesian (Madura) & i lecturer in Khon Kaen University, Faculty Biology Sciences.
Nchikou Clovis @nchikouclovis
46 Followers 876 Following I'm a researcher working on mathematical modeling in engineering, primarily in heterogeneous photocatalysis at both solar and laboratory scales.
Useful Biotechnology @usefulbiotech
3 Followers 378 Following
jesse @xjessereedx
3 Followers 186 Following
AMAN JINDAL @ipcaman
30 Followers 251 Following DST Inspire Faculty @ JNCASR Bangalore | Postdoc in Comp. Chem. at RUB. | PhD from Indian Institute of Science Bangalore in 2021.
Gubran Alnaggar @Dr_Gubran
293 Followers 2K Following Academic, Researcher, Assistant Professor in Chemistry. #loves peace and safe!
German Lener @GermanLener083
0 Followers 13 Following
Ariel Jones @ariel_cjones
58 Followers 177 Following PhD student in the @lgoer_compchem research group
Tomislav Rozic @tom_rozic
1 Followers 124 Following
Ashok Kumar @AKBansal1991
192 Followers 1K Following Computational Chemistry. Apart from 'Chemistry', another interest is to understand the 'Chemist' and relation between both of them | Graduated from IIT Kanpur
XuanyuZhu | CompChem @philipzxy
9 Followers 69 Following Computational Physical Chemistry researcher | WebXR developer | VR molecular universe @ https://t.co/dOSwVQcCyT
The LIME lab @TheLIMElab_
43 Followers 195 Following Theoretical photophysics and photochemistry research group led by @Guidotheochem at @UniAvogadro
Gokila M @MGokila94101
1 Followers 7 Following
Manal Musaad ' 💎�... @M1993____
57 Followers 2K Following MSc Graduate in Comp Chem from KAU.🧪⚛️|وماسعى لله ساعٍ إلا بَلَغ
kr @kr15609033
0 Followers 40 Following
Material Design and M... @Modelling_UBU
14 Followers 58 Following Multiscale Modelling Research Group at University of Burgos - ICCRAM (Spain).
DebashreeManna @DebashreeManna1
5 Followers 82 Following Postdoctoral researcher at IOCB AS CR (ÚOCHB AVČR)
Nad @Nad_5_2
2 Followers 295 Following
soumya bhowal @bhowal_soumya
67 Followers 739 Following Chemistry is my core and my knowledge is free for all.
Joana Massa @joana_massa7
8 Followers 73 Following
Kalman Szenes @KJSzenes
39 Followers 231 Following Theoretical chemistry PhD candidate @ETH. Working in the Reiher group on #HPC DMRG algorithms #compchem.
Tarek Trabelsi @TarekTr00342480
8 Followers 101 Following
wenjie wei @wenjiewei458394
0 Followers 2 Following
Swanson Group @SwansonGroup_UT
181 Followers 123 Following Computational Biophysicist @UtahChemistry . Exploring mechanisms of kinetic selection, lipid droplets & methanotrophic methane mitigation
z @betaokumura
301 Followers 4K Following a dog in human’s clothing | interested in math + informatics + chemistry (sometimes even philosophy) | no hate but curiosity really killed the cat 😉
Saha @soha_littlestar
45 Followers 254 Following PhD candidate in Biochemistry/ Computational Chemistry, Nanoscale Modeling and Simulations.
Palak Bourney @BourneyPalak
9 Followers 62 Following Passionate about seeking clarity in the smallest scales | Synthesizing knowledge at the intersection of chemistry and algorithms | #CompChem #CodesAndAtom
Abhishek Singh @now7x
217 Followers 5K Following startup generalist • storyteller • writings at https://t.co/J5CfSvGNZg
Mauricio Fuentealba @m_d_fuentealba
455 Followers 994 Following Maestro chasquilla molecular. Químico, Cristalógrafo.You might like
