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
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[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 608 Following Computational chemist at the University of Copenhagen. PChem Editor-in-Chief @PeerJChemistry. #compchem
JCIM & JCTC Journals @JCIM_JCTC
10K Followers 976 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
Fernanda Duarte @fjduarteg
6K Followers 2K Following Computational Chemist. Assoc. Prof. @OxfordChemistry. Proud member of @duarte_group. Organic Chemistry Fellow at @HertfordCollege...You can find me on LinkedIn
Ariane Nunes Alves @anunesalves
5K Followers 3K Following Computational Biochemist | Junior Group Leader @UniSysCat @TUBerlin | Associate Editor @jcim_jctc | 🇧🇷 #CompChem (ligand binding kinetics, crowding)
Joaquin Barroso @joaquinbarroso
6K 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
9K 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!
Syma Khalid @ProfSyK
8K Followers 3K Following Prof of Computational Microbiology. Oxford Biochemistry & St Anne’s College. Bacterial Cell Envelopes. Chair of @hecbiosim. #computationalmicrobiology #LFC 🌈
Cristina Trujillo �... @Trujillo_Group
4K Followers 3K Following Computational Organic Chemist @UoMChemistry. #compchem. Mum of 3 boys 🤩. Cyclist, yogi, cook, rock. Views my own.
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 (~19k): https://t.co/pGCKwodN5B 📸Instagram: https://t.co/TECcZFp1OG
Sebastian Kozuch Comp... @KozuchSebastian
2K Followers 745 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
10K Followers 10K Following A multidisciplinary, #openaccess journal devoted to the application and development of #machinelearning for the sciences. Published by @IOPPublishing.
LisaMadge @j2hTU79D38u690
11 Followers 234 Following
drchums #nsfw #larfs @drchums1
11 Followers 146 Following Scientist, Linux fan, using computers to design medicines, pizza, coffee, here to inflict smiles because I am a mddle-aged grump.🇬🇧🇩🇪🇪🇺🇦🇹🇺🇦 #nsfw
Ahmet Altun @ahmetaltunfatih
5 Followers 31 Following
Jugaad and science @Anikethota123
1 Followers 306 Following
Viejay Ordillo @vzordillo
26 Followers 510 Following doctoral researcher (materials informatics) @NAIST_MAIN | interested in maths, chemistry, computation, and informatics | sometimes i play MOBA games
Jumoke | Future Compu... @BamBam368124517
2 Followers 11 Following 🧪 Pure & Applied Chemistry | Final Year 💻 Budding Computational Chemist 📍Learning from scratch | Sharing my journey #WomenInSTEM | #BuildingInPublic
Himanshu Sharma @Himanshu_S_Chem
116 Followers 354 Following Research Scholar Computational chemist CSIR-NCL, Aromaticity,Reaction mechanisms, chemical bonding,main-group-chemistry
Vemuri Lakshmi Ganesh @ganesh1770
21 Followers 158 Following Ph.D Scholar in Computational Chemistry
Ligand in the Loop @LigandintheLoop
7 Followers 184 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
370 Followers 3K Following Acta Physico-Chimica Sinica (IF = 13.5), a journal from Chinese Chemical Society @ChineseChemSoc and Peking University @PKU1898, focusing on #Physical_Chemistry
Sida Sun @ssunmlchem
0 Followers 34 Following Boya postdoctoral fellow/Ph.D./B.Sc. @ Peking University. Machine learning/computational catalysis/carbon nanotubes
Shruti Moorthy @shruti_moorthy
70 Followers 232 Following
David Nugroho @James_D1293
307 Followers 499 Following Im David, i from Indonesian (Madura) & i lecturer in Khon Kaen University, Faculty Biology Sciences.
Nchikou Clovis @nchikouclovis
56 Followers 861 Following I'm a researcher working on mathematical modeling in engineering, primarily in heterogeneous photocatalysis at both solar and laboratory scales.
Useful Biotechnology @usefulbiotech
8 Followers 381 Following
jesse @xjessereedx
3 Followers 180 Following
AMAN JINDAL @ipcaman
28 Followers 249 Following Postdoc in Comp. Chem. at RUB. Completed PhD from Indian Institute of Science Bangalore in 2021.
جبران النجا... @Dr_Gubran
303 Followers 2K Following Academic, Researcher, Assistant Professor in Chemistry. #loves peace and safe!
German Lener @GermanLener083
0 Followers 13 Following
Ariel Jones @ariel_cjones
56 Followers 179 Following PhD student in the @lgoer_compchem research group
Tomislav Rozic @tom_rozic
2 Followers 126 Following
Ashok Kumar @AKBansal1991
159 Followers 1K Following PhD student at IIT Kanpur | Computational Chemistry. Apart from 'Chemistry', another interest is to understand the 'Chemist' and relation between both of them.
XuanyuZhu | CompChem @philipzxy
8 Followers 66 Following Computational Physical Chemistry researcher | WebXR developer | VR molecular universe @ https://t.co/dOSwVQcCyT
The LIME lab @TheLIMElab_
37 Followers 186 Following Research group of theoretical photophysics and photochemistry @UniAvogadro led by @Guidotheochem
Gokila M @MGokila94101
1 Followers 7 Following
Manal Musaad ' 💎�... @M1993____
56 Followers 2K Following MSc Graduate in Comp Chem from KAU.🧪⚛️|وماسعى لله ساعٍ إلا بَلَغ
kr @kr15609033
2 Followers 40 Following
Material Design and M... @Modelling_UBU
14 Followers 60 Following Multiscale Modelling Research Group at University of Burgos - ICCRAM (Spain).
DebashreeManna @DebashreeManna1
5 Followers 83 Following Postdoctoral researcher at IOCB AS CR (ÚOCHB AVČR)
Nad @Nad_5_2
2 Followers 267 Following
soumya bhowal @bhowal_soumya
66 Followers 757 Following Chemistry is my core and my knowledge is free for all.
Joana Massa @joana_massa7
10 Followers 75 Following
Kalman Szenes @KJSzenes
43 Followers 237 Following Theoretical chemistry PhD candidate @ETH. Working in the Reiher group on #HPC DMRG algorithms #compchem.
Tarek Trabelsi @TarekTr00342480
8 Followers 102 Following
wenjie wei @wenjiewei458394
0 Followers 2 Following
Swanson Group @SwansonGroup_UT
184 Followers 113 Following Computational Biophysicist @UtahChemistry . Exploring mechanisms of kinetic selection, lipid droplets & methanotrophic methane mitigation
z @betaokumura
317 Followers 3K 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
48 Followers 239 Following PhD candidate in Biochemistry/ Computational Chemistry, Nanoscale Modeling and Simulations.
Palak Bourney @BourneyPalak
9 Followers 64 Following Passionate about seeking clarity in the smallest scales | Synthesizing knowledge at the intersection of chemistry and algorithms | #CompChem #CodesAndAtom
Abhishek Singh @now7x
409 Followers 5K Following Working on GenAI✨ workloads. « Open Source, Open Science » https://t.co/QBhQrXMC9r
Mykyta @MykytaPrud
23 Followers 86 Following BSc Chemistry 🧪 MSc Computational chemistry & molecular design 💻 - in progress #medicinal_chemistry #drug_design #molecular_dynamic
ChemSimUBA @ChemSimUBA
47 Followers 101 Following Chemical Simulations Group @Exactas_UBA @UBAonline Biomolecules, materials and other complex systems QM/MM methods Free energy calculations https://t.co/52IgPiwmlw
Nikolai K. @Klishin_N
11 Followers 112 Following
Vijay Mahajan @Vijay_Mahajan01
108 Followers 614 Following Master's student| Institute of Chemical Technology,Mumbai | Fergussonian 👨🎓
Aldana Moroni @aldanamoroni
1 Followers 27 Following
Mauricio Fuentealba @m_d_fuentealba
465 Followers 1K Following Maestro chasquilla molecular. Químico, Cristalógrafo.Trends for United States
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