Top Tweets for #dftcalculations
Conformational and Chiroptical Properties of Salicylamide-Based Peptidomimetics
✏️ Ivan Raich et al.
🔗 https://t.co/8ynsprzysg
Viewed: 2351
#mdpisymmetry #salicylamide #peptidomimetics #antimicrobialactivity #opticalrotation #DFTcalculations
@VSCHT
@ComeniusUni
Xinwen et al.: A new combination to form a solid solution: a solid solution consisting of a stabilized phenoxyl radical and its methoxy analogue #CrystalStructure #PolymorphicSolidSolution #DFTCalculations ... #IUCr https://t.co/i8H2N8SEvy
#MDPIMaterials
📌Hydrogen Trapping at Fe/Cu #Interfaces
✏️Authored by: Philipp Hammer et. al.
🔗https://t.co/ymbBNVvBGC
#MaterialsScience #HydrogenTrapping #DFTCalculations
💡#LastestPaper
📕Structure and Optical Properties of New 2-N-Phenylamino-methyl-nitro-pyridine Isomers
🧑🔬By Dr. Patrycja Godlewska, Prof. Jerzy Hanuza, et al.
🔗https://t.co/bsq4oVjdG9
#DFT #DFTcalculations #electron #lumminescence #spectra #crystalstructure #IR #Raman
👏Exciting news! Check out the latest Article in Energy MateriaIs (2025):
😘"Synergistic design and synthesis of O, N Co-doped hierarchical porous carbon for enhanced supercapacitor performance".
🩷https://t.co/pjhXRJ3CxZ #EnergyMaterials #MachineLearning #DFTcalculations
This study uses polarization-dependent FT-IRRAS and #DFTcalculations to identify active sites of CO adsorption on Pd/Pt alloy #Nanoparticle catalysts grown on on α-Al2O3 supports. @desynews @unihh
#OpenAccess: https://t.co/8OwjM6PKfA
From the cover of ACS Nano: @YHKimLab et al. use low-frequency noise spectroscopy & multispace #DFTcalculations to characterize defects in #hBN- encapsulated/graphene-contacted MoS2 field-effect transistors. @kaistpr @nyuniversity
#OpenAccess: https://t.co/7Tg4Ddicbt
State-of-the-art hybrid #DFTcalculations reveal that chromium centers in wurtzite AlN & GaN act as #QuantumEmitters and are promising candidates for #SpinQubits. @WUT_edu @BerkeleyMSE @ucsantabarbara
#OpenAccess: https://t.co/YlqmblsZnA
Structure and Spectral Properties of Thianthrene and Its Benzoyl-Containing Derivatives
https://t.co/65bGslE2Yz
#thianthrene, #benzoylthianthrene, #DFTcalculations; B3LYP/6-31 G(d, p), #IRspectra; #Xrayanalysis, #Hirshfeldsurfaceanalysis
DFT Mechanistic Insights into the Ni(II)-Catalyzed Enantioselective Arylative #Cyclization of Tethered Allene-Ketones. Theoretical investigation by Richmond Lee et al. @MolHorizons @HylandChem #DFTcalculations #OpenAccess https://t.co/5QdpjHAEdl
Peter Rogl and collaborators discovered new compounds with striking structural units of Pt-centered octahedra interconnected via Y-Y bonds, offering potential for advances in electronic conductivity. Read more: https://t.co/Zitrfga9nT #CrystalStructures #DFTCalculations 💻
1,2-Radical Migration (RaM): Visible-Light-Induced Phosphine-Catalyzed 1,3-Carbobromination of Allyl Carboxylates @EmoryUniversity @EmoryChem @NgaiLab @stonybrooku #AllylCarboxylates #RadicalMigration #Carbobromination
#DFTcalculations https://t.co/Yp5vyAUxH0
Check this @EnergyCine study that explores through #MDsimulations and #DFTcalculations the potential of a group of #IonicLiquids as high-performance #electrolyte for #SodiumIonBatteries. 🔋
https://t.co/ZALlx70CFf
Mechanistic Details of the Pd-catalyzed & MPAA Ligand-Enabled beta-CH #Acetoxylation of Free Carboxylic Acid. Djamaladdin Musaev & coworkers @EmoryUniversity #DFTcalculations https://t.co/LLw3poriHW
Researchers from @FCIC_UBB and Universita Cagliari @univca published their results on the synthesis, characterization and #antioxidant activity of #diorganoselenides with #pyrazole moieties. #NMR #DFTcalculations #cyclicvoltammetry #selenium
https://t.co/ROlGSOf0fi
1 Day Online Workshop on DFT Calculation
Register Here - https://t.co/PYgLjFLdRc
#biotech #biotechnology #bioinformatics #molecularbiology #workshops #drugdiscovery #proteomics #proteinanalysis #chemoinformatics #proteinligandocking #proteinproteindocking #dftcalculations
#research #HBond #DFTcalculations
Unexpected Strengthening of the H-Bond Complexes in a Polar Solvent Due to a More Efficient Solvation of the Complex Compared to Isolated Monomers (Nachtigallová,Hobza) - @JPhysChem A: https://t.co/01V4k715aU @IOCBPrague @CatrinUP @IT4Innovations
If one wants to learn #DFT to calculate stable structure, band structures, & basic ground state properties of oxides with d & f electrons, where would you suggest to start? #magnetism #DFTcalculations #multiferroics #ferroelectrics #ferromagnetics @mothersinsci @AIP_Publishing
[Selected Paper]
TR-IR | MR-TADF | Excited state structural dynamics
Article by Prof. Ken Onda @KyushuUniv_EN (Kyushu University) is available
#TADF #InfraredSpectroscopy #DFTcalculations
https://t.co/ayu58M5Phy
![CSJjournals_jp's tweet photo. [Selected Paper]
TR-IR | MR-TADF | Excited state structural dynamics
Article by Prof. Ken Onda @KyushuUniv_EN (Kyushu University) is available
#TADF #InfraredSpectroscopy #DFTcalculations
https://t.co/ayu58M5Phy https://t.co/vBxsCT7toj](https://pbs.twimg.com/media/FSXxVeBaUAARL1I.jpg)
Researchers @UniBonn and @ChemUniCologne report on a reinvestigation 🕵️ of #patchoulol #biosynthesis by #isotopic labelling experiments and #ComputationalChemistry.
#EnzymeMechanism #isotopes #terpenes #DFTcalculations
🔗 https://t.co/opKrUhtk43
100% #OpenAccess 🔓 #BJOC
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