#densityfunctionaltheory ผลการค้นหา
#ICYMI: By combining #DensityFunctionalTheory and machine-learned potentials, researchers identify K5YSi4O12 as a promising candidate for potassium-ion solid electrolyte thanks to its exceptional ionic conductivity and compatibility with metal anodes. go.aps.org/4fyyWDg
Me explaining #timedependent #DensityFunctionalTheory #tdDFT advancing #UltrafastMagnetism when it comes to #Attoseconds. No yoga 🧘♂️
Join us for day 2 of the PARADIM'S DFT Summer School, lectures available on PARADIM.org or Register to join on zoom: cornell.zoom.us/webinar/regist… @betul_pamuk #DensityFunctionalTheory #DFT
Autonomous Discovery of Materials for Intercalation Electrodes by @ivano_castelli @TVegge @JuanMaraGarcaL1 @DTUEnergy #DensityFunctionalTheory #MagnesiumBatteries
Property Map Collective Variable as a Useful Tool for a Force Field Correction #molecularsimulations #DensityFunctionalTheory #DFT pubs.acs.org/doi/10.1021/ac… @spiwokv #current_issue #compchem
Editors' suggestion: Neural density functionals: Local learning and pair-correlation matching, Florian Sammüller and Matthias Schmidt #DensityFunctionalTheory @unibt go.aps.org/4ei0awf
Optical Absorption and Reflectivity of a Molecular Cluster of Lithium Niobate Adsorbed on a Graphene Layer sci.fo/4uo #DensityFunctionalTheory
Calzado et al. @unisevilla use #DensityFunctionalTheory to investigate spin states in breathing copper complexes doi.wiley.com/10.1002/chem.2…
Vibrational spectra & molecular vibrational behaviors of all-carboatomic rings, #cyclo[18]carbon and its analogues. #DensityFunctionalTheory onlinelibrary.wiley.com/doi/10.1002/as…
![ACES_Journals's tweet image. Vibrational spectra & molecular vibrational behaviors of all-carboatomic rings, #cyclo[18]carbon and its analogues. #DensityFunctionalTheory onlinelibrary.wiley.com/doi/10.1002/as…](https://pbs.twimg.com/media/En4epwPXMAEO16_.jpg)
New #SpecialIssue "Computational Physics and Chemistry Contributions to the Investigation of Ionic Liquids", edited by Dr. Annalisa Paolone and Dr. Oriele Palumbo, is open for submission! mdpi.com/journal/entrop… #IonicLiquids #densityfunctionaltheory #moleculardynamics
NITheCS Quantum Seminar: ‘From Atoms to Surfaces: DFT Insights into Catalytic & Reactive Surfaces & Interfaces' – Dr David Tshwane (NITheCS Associate) - Fri, 22 Aug @ 14h00. buff.ly/d9ePOx5 #MaterialDesign #ComputationalModelling #DensityFunctionalTheory #Mathematics
Stochastic density functional theory combined with Langevin dynamics for warm dense matter, Rebecca Efrat Hadad, Argha Roy, Eran Rabani, Ronald Redmer, and Roi Baer #DensityFunctionalTheory go.aps.org/4cczr3L
By incorporating energy-lowering structural distortions, new research shows how #DensityFunctionalTheory can accurately describe structural, electronic, and magnetic properties of the normal state of a prototypical cuprate superconductor called BSCCO. 🔗 go.aps.org/4eSUIjm
#mdpientropy Top Cited Paper : "Impact of Chemical Fluctuations on Stacking Fault Energies of CrCoNi and CrMnFeCoNi High Entropy Alloys from First Principles" mdpi.com/1099-4300/20/9… #highentropyalloy #densityfunctionaltheory
A method to fingerprint defects sites in thin films of zeolitic imidazolate frameworks by using #Ramanspectroscopy, #densityfunctionaltheory @BWeckhuysen @UtrechtUni doi.wiley.com/10.1002/chem.2…
👉Special Issue Book : Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday Editor: Henry Chermette mdpi.com/journal/comput… mdpi.com/books/book/6000 #DensityFunctionalTheory #DFT #ComputationalChemistry #CompChem @UniversiteLyon
T00148_K Dr Jiji T. J. Pulikkotil (@CSIR_NPL ) delivered Colloquium on ‘Density Functional Theory: Fundamentals and Applications’ on 01.04.2022 at CSIR-NPL. @CSIR_IND @VigyanPrasar #NPLColloquium #NMIofIndia #DensityFunctionalTheory
Parameswaran et al. on donor acceptor interactions in #carbenes using #DensityFunctionalTheory @nitcbot @CUSAT doi.wiley.com/10.1002/chem.2…
Alkaline Earth Metals Activate N2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual #DensityFunctionalTheory and Energy Decomposition Analysis Study @VUBrussel @Uni_MR onlinelibrary.wiley.com/doi/10.1002/ch…
Theoretical Insights into Hydrogen Bonding, IR Spectra, and Reactivity of Pimelic Acid in Mixed Solvents Using DFT Calculations Read the Article here: bit.ly/4nISOqp #DensityFunctionalTheory #Globalreactivitydescriptors #Hydrogenbonding #HOMOLUMOgap #Pimelicacid
#DensityFunctionalTheory #Python I posted an article titled 'Density Functional Theory'. ailogsite.netlify.app/2025/10/05/202…
Quantum news: What is Exchange Correlation Functional in DFT Read more on quantumcomputer.blog/what-is-exchan… #ExchangeCorrelationFunctional #ExchangeCorrelation #DensityFunctionalTheory #MachineLearning #DFT #exchangecorrelationXC #news #technews #technology #technologynews #govindhtech…
Using DFT Quantum Computing To Reveal Atomic Secrets Read more on quantumcomputer.blog/dft-quantum-co… #DFTQuantumComputing #DensityFunctionalTheory #CDFT #QuantumComputing #technology #technews #technologynews #news #govindhtech @TechGovind70399
#ICYMI: By combining #DensityFunctionalTheory and machine-learned potentials, researchers identify K5YSi4O12 as a promising candidate for potassium-ion solid electrolyte thanks to its exceptional ionic conductivity and compatibility with metal anodes. go.aps.org/4fyyWDg
NITheCS Quantum Seminar: ‘From Atoms to Surfaces: DFT Insights into Catalytic & Reactive Surfaces & Interfaces' – Dr David Tshwane (NITheCS Associate) - Fri, 22 Aug @ 14h00. buff.ly/d9ePOx5 #MaterialDesign #ComputationalModelling #DensityFunctionalTheory #Mathematics
Postdoc in Theoretical chemistry at TU Dresden for proton difusion Technische Universität Dresden See the full job description on jobRxiv: jobrxiv.org/job/technische… #2Dmaterials #densityfunctionaltheory #membrane #moleculardynamics #quantumchemistry #ScienceJobs…
PRB Editors' Suggestion: Efficient periodic #DensityFunctionalTheory calculations of charged molecules & surfaces using Coulomb kernel truncation S. Vijay et al., Phys. Rev. B 112, 045409 ➡️ go.aps.org/4kB4OYX #OpenAccess #EdSugg @APSPhysics #physics #condmat @sudarshanv01
#Article Theoretical Study of 3d VIII Atom-Decorated γ-Graphyne for Adsorbing and Detecting Heptafluoroisobutyronitrile by Ziang Zheng, et al. doi.org/10.3390/chemos… @MDPIOpenAccess @WHU_1893 #densityfunctionaltheory #C4F7N #3dVIIIatom #γgraphyne #gassensor
Akerele and Lemmerer: Exploration of the structure and interactions of 4-(dimethylamino)-3-methylphenyl N-methylcarbamate (Aminocarb) #CrystalStructure #NoncovalentInteractions #DensityFunctionalTheory ... #IUCr journals.iucr.org/paper?S2053229…
#ICYMI: By combining #DensityFunctionalTheory and machine-learned potentials, researchers identify K5YSi4O12 as a promising candidate for potassium-ion solid electrolyte thanks to its exceptional ionic conductivity and compatibility with metal anodes. go.aps.org/4fyyWDg
Study of the Reactivity of (100) Felodipine Surface Model Based on DFT Concepts #DensityFunctionalTheory More @ bit.ly/2ThINWp
Join us for day 2 of the PARADIM'S DFT Summer School, lectures available on PARADIM.org or Register to join on zoom: cornell.zoom.us/webinar/regist… @betul_pamuk #DensityFunctionalTheory #DFT
J Chem. Theory Comput. Protocol for Directing Nudged Elastic Band Calculations to the Minimum Energy Pathway: Nurturing Errant Calculations Back to Convergence @JCIM_JCTC #TransitionState #DFT #DensityFunctionalTheory @ClancyGroup #compchem pubs.acs.org/doi/10.1021/ac…
Me explaining #timedependent #DensityFunctionalTheory #tdDFT advancing #UltrafastMagnetism when it comes to #Attoseconds. No yoga 🧘♂️
Property Map Collective Variable as a Useful Tool for a Force Field Correction #molecularsimulations #DensityFunctionalTheory #DFT pubs.acs.org/doi/10.1021/ac… @spiwokv #current_issue #compchem
Calzado et al. @unisevilla use #DensityFunctionalTheory to investigate spin states in breathing copper complexes doi.wiley.com/10.1002/chem.2…
By incorporating energy-lowering structural distortions, new research shows how #DensityFunctionalTheory can accurately describe structural, electronic, and magnetic properties of the normal state of a prototypical cuprate superconductor called BSCCO. 🔗 go.aps.org/4eSUIjm
Stochastic density functional theory combined with Langevin dynamics for warm dense matter, Rebecca Efrat Hadad, Argha Roy, Eran Rabani, Ronald Redmer, and Roi Baer #DensityFunctionalTheory go.aps.org/4cczr3L
看了一下午的文献关于密度泛函理论，当看到Jacob's Ladder时候一阵感动。我们不讲原因，因为他们千千万万；只讲结果，因为现实只有一个。只要他们一一对应就好。佩服Hohenberg-Kohn的思路。 #DensityFunctionalTheory#DFT#randomthoughts#history#theoreticalchemistry
Huang and Tan on #DensityFunctionalTheory of silicon band structures. NTHU, Hsinchu doi.wiley.com/10.1002/chem.2…
T00148_K Dr Jiji T. J. Pulikkotil (@CSIR_NPL ) delivered Colloquium on ‘Density Functional Theory: Fundamentals and Applications’ on 01.04.2022 at CSIR-NPL. @CSIR_IND @VigyanPrasar #NPLColloquium #NMIofIndia #DensityFunctionalTheory
A method to fingerprint defects sites in thin films of zeolitic imidazolate frameworks by using #Ramanspectroscopy, #densityfunctionaltheory @BWeckhuysen @UtrechtUni doi.wiley.com/10.1002/chem.2…
Kieran Burke speaks to packed room #APSMarch #DensityFunctionalTheory #DFTmania #functionalwizards #celebrity
Alkaline Earth Metals Activate N2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual #DensityFunctionalTheory and Energy Decomposition Analysis Study @VUBrussel @Uni_MR onlinelibrary.wiley.com/doi/10.1002/ch…
#mdpimolecules Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks mdpi.com/1420-3049/25/7… #densityfunctionaltheory #metalorganicframeworks #structuralproperties
Autonomous Discovery of Materials for Intercalation Electrodes by @ivano_castelli @TVegge @JuanMaraGarcaL1 @DTUEnergy #DensityFunctionalTheory #MagnesiumBatteries
Vibrational spectra & molecular vibrational behaviors of all-carboatomic rings, #cyclo[18]carbon and its analogues. #DensityFunctionalTheory onlinelibrary.wiley.com/doi/10.1002/as…
Parameswaran et al. on donor acceptor interactions in #carbenes using #DensityFunctionalTheory @nitcbot @CUSAT doi.wiley.com/10.1002/chem.2…
Karttunen et al. on predicting the crystal structure of copper fluoride #USPEX #DensityFunctionalTheory @AaltoUniversity @unito @HumboldtUni @Uni_MR doi.wiley.com/10.1002/chem.2…
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