Why is "Density functional theory" trending?

Search Interest Perspective

• Density functional theory study on the microscopic mechanism of NO2 adsorption and reduction by potassium-doped biochar: the key role of the active sites - eurekalert.org
• Density Functional Theory - Microsoft
• Machine learning helps density functional theory model molecules accurately - C&EN
• Many-body perturbation theory vs. density functional theory: a systematic benchmark for band gaps of solids - Nature
• AI tools for chemistry aren’t the end, they are a means to a beginning - Chemistry World
• A Density Functional Theory Study of the Structural Preferences of Type B Heteropentalene Mesomeric Betaines and Their Non-Aromatic Azacyclooctatetraene Isomers - Wiley Online Library
• Density functional theory-guided design of oxygen-doped boron nitride stabilized Pd nanoclusters for efficient and recyclable heck coupling reactions - ScienceDirect.com
• Timeline: The continuing evolution of density functional theory - Microsoft
• Synthesis, spectroscopy, density functional theory study and biological activity of [Cu(phen)(L-arg)Cl]Cl·2.5H - Nature
• Hybrid Diagonal Approximation in Time‐Dependent Auxiliary Density Functional Theory - Wiley Online Library
• Electrically and mechanically tunable Rashba splitting in SbSeI Janus layer: a density functional theory study - Nature
• Density Functional Theory - Microsoft
• Quasicrystal stability and nucleation kinetics from density functional theory - Nature
• What is Density Functional Theory (DFT)? - Microsoft
• A Density Functional Theory Study of Ru-Catalyzed Self-Coupling Reaction of Secondary Alcohols - Wiley Online Library
• A density functional theory study of cyclophosphamide and purinethol adsorption on a covalent triazine framework (CTF-2) for drug delivery applications - Nature
• Density functional theory for catalyst development and mechanistic insights - Nature
• Theoretical investigation on PD-L1-In-1 for cancer immunotherapy via density functional theory - Nature
• Machine learning orbital-free density functional theory resolves shell effects in deformed nuclei - Nature
• Density functional theory in Li-ion battery electrodes: Bridging atomic structure and performance optimization - ScienceDirect.com
• Machine learning-based virtual screening and density functional theory characterisation of natural inhibitors targeting mutant PBP2x in Streptococcus pneumoniae - Nature
• Density Functional Theory Analysis that Explains the Volume Expansion in Prelithiated Silicon Nanowires - European Open Science
• Technical review: Time-dependent density functional theory for attosecond physics ranging from gas-phase to solids - Nature
• Fisher Information Density Functional Theory - Nagy - 2025 - Journal of Computational Chemistry - Wiley Online Library
• Machine learning for improved density functional theory thermodynamics - Nature
• Using deep learning to increase the accuracy of computational chemistry and density functional theory - Microsoft
• A density functional theory study of tyrosine-proton mediated transport in Ag-filamentary nanodevices - Wiley Online Library
• Density Functional Theory Studies of Nonvolatile Intermediate States of 1T–VTe2 Film - Zhang - physica status solidi (b) - Wiley Online Library
• Molecular Tailoring Approach (MTA) Assisted Density Functional Theory Study for Large Core and Core-Shell Nanocluster Quantum Dots - Wiley Online Library
• Learning local and semi-local density functionals from exact exchange-correlation potentials and energies - Science | AAAS
• Deep learning for DFT - Microsoft
• DFT for drug and material discovery - Microsoft
• So3lr Force Field Achieves Unprecedented Accuracy Matching DFT for 23 Bio-Relevant Molecules - Quantum Zeitgeist
• Better Electron Models Boost Materials And Machine Learning - Quantum Zeitgeist
• Supported Catalytically Active Liquid Metal Solutions (SCALMS) for Propane Dehydrogenation–Intermetallic Phases and Liquid Alloys Studied by Pair Distribution Function Analysis and Density Functional Theory - Wiley
• Prediction and Rationalization of Site Preference of Rare Earth Elements in Fluorapatite from Density Functional Theory - pubs.acs.org
• Exploration of Oxygen Reduction Reaction Catalyzed by FePPc and Pz-FeTPr Conjugated Organic Polymer: Insights From Grand-Canonical Density Functional Theory - Wiley
• Density functional theory study of nickel and copper single-atom catalysts on graphitic carbon nitride for benzene to phenol oxidation - Nature
• Improving Density Functional Theory One Flaw at Time - University of Pittsburgh
• Density Functional Theory Calculation of Hydroxyl Radical Formation by Fenton and Fenton-Like Reactions - Wiley Online Library
• The central role of density functional theory in the AI age - Science | AAAS
• GAPF-DFT: A graph-based alchemical perturbation density functional theory for catalytic high-entropy alloys - Nature
• A deep learning framework to emulate density functional theory | npj Computational Materials - Nature
• Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation - Nature
• A cross-entropy corrected hybrid multiconfiguration pair-density functional theory for complex molecular systems - Nature
• Putting error bars on density functional theory - Nature
• Extending density functional theory with near chemical accuracy beyond pure water - Nature
• Introducing a new correlation functional in density functional theory - Nature
• Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learning - Nature
• AI method for describing soft matter opens up new chapter in density functional theory - Phys.org
• Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs - Nature
• Pure non-local machine-learned density functional theory for electron correlation - Nature
• How to verify the precision of density-functional-theory implementations via reproducible and universal workflows - Nature
• Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity - Wiley Interdisciplinary Reviews
• Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning | npj Computational Materials - Nature
• A density functional theory for ecology across scales - Nature
• Density functional theory error discovered - C&EN
• Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism - Nature
• High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications | npj Computational Materials - Nature
• General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian - Nature
• Density functional theory's self-interaction correction falters in transition metals, study finds - Phys.org
• Combining density functional theory with macroscopic QED for quantum light-matter interactions in 2D materials - Nature
• A conundrum for density functional theory - Science | AAAS
• Physicists develop powerful alternative to dynamic density functional theory - Phys.org
• Topic modeling in density functional theory on citations of condensed matter electronic structure packages - Nature
• A hybrid meta on-top functional for multiconfiguration pair-density functional theory - PNAS
• Density functional theory | Sharma Research Group - University of Colorado Boulder
• The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules - Nature
• Range-separated density functional theory using multiresolution analysis and quantum computing - Wiley Online Library
• Understanding the computational insights of spin-polarised density functional theory into the newly half-metallic f electron-based actinide perovskites SrMO3 (M = Pa, Np, Cm, Bk) | Scientific Reports - Nature
• Accelerating density functional theory for faster calculations - Chemistry World
• High-throughput materials screening algorithm based on first-principles density functional theory and artificial neural network for high-entropy alloys - Nature
• Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory - Nature
• Density functional theory study of CH4 dissociation and CC coupling on W-terminated WC(0001) surface - ScienceDirect.com
• Machine learned synthesizability predictions aided by density functional theory - Nature
• As DFT matures, will it become a push-button technology? - C&EN
• The diamine cation is not a chemical example where density functional theory fails - Nature
• Machine-learned approximations to Density Functional Theory Hamiltonians - Nature
• Effects of social distancing and isolation on epidemic spreading modeled via dynamical density functional theory - Nature
• Non-adiabatic approximations in time-dependent density functional theory: progress and prospects - Nature
• Physics Without Frontiers for APhRICA - Consiglio Nazionale delle Ricerche
• Density Functional Theory Calculations of Nuclear Material Properties in the Creation of a Closed Fuel Cycle: A Short Review - Science Partner Journals
• Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations - Nature
• On machine learnability of local contributions to interatomic potentials from density functional theory calculations - Nature
• Density Functional Theory description of the order-disorder transformation in Fe-Ni - Nature
• From density functional theory to machine learning predictive models for electrical properties of spinel oxides - Nature
• superconductors with BCS-inspired screening, density functional theory, and deep-learning - Nature
• Density functional theory studies on cytosine analogues for inducing double-proton transfer with guanine - Nature
• Density functional theory study of the role of benzylic hydrogen atoms in the antioxidant properties of lignans - Nature
• Organocatalytic-racemization reaction elucidation of aspartic acid by density functional theory - Wiley Online Library
• Bridging the gap between density functional theory and quantum materials - Nature
• Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations - Nature
• Introducing a new exchange functional by altering the electron density’s ionization dependency in density functional theory - Nature
• A density functional theory analysis of the adsorption and surface chemistry of inorganic iodine species on graphitea - Frontiers
• Density Functional Theory Applied to Optoelectronical Properties of Graphene - AZoM
• Density functional theory and ab initio molecular dynamics reveal atomistic mechanisms for carbonate clumped isotope reordering - Science | AAAS
• High-throughput density functional theory screening of double transition metal MXene precursors - Nature
• Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach - Nature
• Generative design of stable semiconductor materials using deep learning and density functional theory - Nature
• Steady-state density functional theory - Phys.org