Robuta

https://pure.psu.edu/en/publications/energetic-materials-at-high-compression-first-principles-density-/ Energetic materials at high compression: First-principles density functional theory and reactive... density functional theoryenergetic materialshigh compressionfirst principles https://cordis.europa.eu/project/id/101033630/es Transforming applicability of density functional theory simulations | newDFT | Proyecto | Ficha... "Quantum-chemical simulations have become an integral part of chemistry research, enabling significant technological advances in predictions of new drugs,... density functional theorytransformingapplicabilitysimulationsproyecto https://repository.gatech.edu/entities/publication/9168fda9-c24e-4e2b-a458-45ba70e3807e Real-space density functional theory at large length and time scales Over the course of the past few decades, quantum mechanical calculations based on Kohn-Sham density functional theory (DFT) have become a cornerstone of... density functional theoryreal spaceat large https://avesis.anadolu.edu.tr/yayin/9f02052e-e095-4a5d-b0ff-e8a6cc9a3b04/enzyme-inhibition-molecular-docking-and-density-functional-theory-studies-of-new-thiosemicarbazones-incorporating-the-4-hydroxy-3-5-dimethoxy-benzaldehyde-motif Enzyme inhibition, molecular docking, and density functional theory studies of new... density functional theoryenzyme inhibitionmolecular docking https://cordis.europa.eu/project/id/247504/de Approximations to dynamic density functional theory - phase field simulations on atomic scales |... A recent innovation in materials modeling has been the phase field crystal model. Instead of a phenomenological phase field variable the quantity of interest... density functional theory https://indico.ictp.it/event/a12198/session/18/contribution/11/material/video/ Hands-on Workshop on Density Functional Theory and Beyond: Computational Materials Science for Real... density functional theory https://proceedings.neurips.cc/paper_files/paper/2025/hash/13f1750b825659394a6499399e7637fc-Abstract-Conference.html High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction density functional theoryflow matchinghighorder https://www.yatsyshin.com/journal-articles/paper_10/ Pseudospectral methods for density functional theory in bounded and unbounded domains | Peter... density functional theory https://research.polyu.edu.hk/en/publications/density-functional-theory-study-of-the-ignition-mechanism-of-2-az/ Density functional theory study of the ignition mechanism of 2-Azido-N,N-Dimethylethanamine (DMAZ)... density functional theory https://research.uni-luebeck.de/en/publications/density-functional-theory-calculations-for-spin-crossover-complex/ Density Functional Theory Calculations for Spin Crossover Complexes - University of Luebeck density functional theoryuniversity ofcalculations https://impact.ornl.gov/en/publications/erratum-dftb-a-software-package-for-efficient-approximate-density/ Erratum: DFTB+, a software package for efficient approximate density functional theory based... density functional theorysoftware package https://research.vu.nl/en/publications/density-functional-theory-for-strongly-interacting-electrons-2/ Density Functional Theory for Strongly-Interacting Electrons - Vrije Universiteit Amsterdam density functional theoryinteractingelectronsvrijeuniversiteit https://dft.uci.edu/bibtexbrowser.php?key=BCGP16&bib=burkegroup.bib Locality of correlation in density functional theory (bibtex) density functional theorylocalitycorrelationbibtex https://www.scm.com/doc/ADF/Examples/C2H4_TDCDFT.html Example: Time-dependent current-density-functional theory: C2H4: - ADF 2026.1 documentation density functional theory https://eref.uni-bayreuth.de/id/eprint/59587/ Density functional theory for random sequential adsorption - ERef Bayreuth density functional theoryrandomsequentialadsorptioneref https://pure.ewha.ac.kr/en/publications/surface-sensitivity-in-lithium-doping-of-mgo-a-density-functional/ Surface sensitivity in lithium-doping of MgO: A density functional theory study with correction for... https://umimpact.umt.edu/en/publications/high-harmonic-generation-spectra-of-hcn-a-time-dependent-density-/ High-harmonic-generation spectra of HCN: A time-dependent density-functional-theory study - UM... https://asrjetsjournal.org/American_Scientific_Journal/article/view/8682/2661 View of Acetone Adsorption to Co3O4?111?Surface: A Density Functional Theory (DFT) Study https://pure.hud.ac.uk/en/publications/the-nsubssubsub2subosubisubsubnsub-n12-defect-in-si-from-a-densit/ The (Ns)2(Oi)n (n=1,2) defect in Si from a Density Functional Theory perspective -... https://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=4057770 Studies of solvent effects using density functional theory. Co-operative interactions in H3N...HBr... https://research.aalto.fi/fi/publications/understanding-electron-transfer-reactions-using-constrained-densi/clippings/ Understanding Electron Transfer Reactions Using Constrained Density Functional Theory:... understandingelectrontransferreactionsusing https://meetings-archive.aps.org/mar/2010/p25/8/ The density functional theory defect band gap in GaAs - Possible suggestions for order parameter... Using a total energy method with detailed control of electrostatic boundary conditions, esp. the chemical potential for net charge, the computed charge transiti https://repository.gatech.edu/entities/publication/11aefd40-3a6b-497b-8f19-e87895434289 Block Iterative Methods with Applications to Density Functional Theory A novel, cubic-scaling algorithm for computing the electronic correlation energy in density functional theory via the random phase approximation was proposed.... blockiterativemethodsapplicationsdensity https://www.chem.uci.edu/~kieron/dft/bibtexbrowser.php?key=FKB14&bib=burkegroup.bib Communication: Testing and using the Lewin-Lieb bounds in density functional theory (bibtex) https://research.buaa.edu.cn/en/publications/crucial-test-for-covariant-density-functional-theory-with-new-and/ Crucial test for covariant density functional theory with new and accurate mass measurements from...