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https://researchportal.unamur.be/en/publications/excitation-spectra-of-nitro-diphenylaniline-accurate-time-depende/
Excitation spectra of nitro-diphenylaniline: accurate time-dependent density functional theory...
density functional theoryexcitationspectranitroaccurate
https://open.metu.edu.tr/handle/11511/34295
Initial Stages of Oxidation on Graphitic Surfaces: Photoemission Study and Density Functional...
density functionalinitialstagesoxidationgraphitic
https://air.unimi.it/handle/2434/1021551
A density functional theory and simulation study of stripe phases in symmetric colloidal mixtures
density functional theoryphases insimulationstudystripe
https://researchconnect.stonybrook.edu/en/publications/multiresolution-quantum-chemistry-in-multiwavelet-bases-time-depe/
Multiresolution quantum chemistry in multiwavelet bases: Time-dependent density functional theory...
density functional theoryquantum chemistrymultiresolutionmultiwaveletbases
https://iris.cnr.it/handle/20.500.14243/208242
Density Functional Calculations on Small Platinum Clusters: Pt_nq (n = 1-4; q = 0,+-1)
density functionalcalculationssmallplatinumclusters
https://researchconnect.buffalo.edu/en/publications/development-of-a-sum-over-states-density-functional-theory-for-bo/
Development of a sum-over-states density functional theory for both electric and magnetic static...
density functional theorydevelopmentsumstateselectric
https://umimpact.umt.edu/en/publications/time-dependent-density-functional-theory-calculation-of-strong-fi/
Time-dependent density-functional-theory calculation of strong-field ionization rates of H2 - UM...
density functional theoryfield ionizationtimedependentcalculation
https://spiral.imperial.ac.uk/entities/publication/cd2fd715-fc4a-4d8e-ae89-6fb4b12d9404
Classical density functional study of wetting transitions on nanopatterned surfaces.
Even simple fluids on simple substrates can exhibit very rich surface phase behaviour. To illustrate this, we consider fluid adsorption on a planar wall...
density functionalclassicalstudywettingtransitions
https://www.chimia.ch/chimia/article/view/2014_596
Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional...
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https://www.journal.shu.edu.cn/EN/abstract/article/1007-2861/22027
Reproducibility of high-throughput density functional theory calculations
While standard computational protocols for density functional theory (DFT) have universal applicability, differences exist in code implementations. Specific...
density functional theoryreproducibilityhighthroughputcalculations
https://pure.dongguk.edu/en/publications/density-functional-studies-of-ring-opening-reactions-of-li-supsup/
Density functional studies of ring-opening reactions of Li +-(ethylene carbonate) and...
density functionalring openingethylene carbonatestudiesreactions
https://aperta.ulakbim.gov.tr/records/27939
A density functional theory study of ethylene adsorption on Ni-10(111), Ni-13(100) and Ni-10(110)...
Ethylene adsorption was studied by use of DFT/B3LYP with basis set 6-31G(d, p) in Gaussian' 03 software. It was found that ethylene has adsorbed molecularly on...
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https://eprints.whiterose.ac.uk/id/eprint/116004/
Metric-space approach to potentials and its relevance to density-functional theory - White Rose...
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https://collaborate.princeton.edu/en/publications/a-density-functional-molecular-dynamics-study-of-the-bonding-and-/
A density functional molecular dynamics study of the bonding and stability of Mgn clusters...
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https://kitchingroup.cheme.cmu.edu/dft-book/notebooks/04-bulk-systems/10-bulk-reaction-energies.html
Bulk reaction energies — Modeling Materials Using Density Functional Theory
density functional theorybulkreactionenergiesmodeling
https://pure.ewha.ac.kr/en/publications/delafossite-alloy-photoelectrodes-for-pec-hydrogen-production-a-d/fingerprints/
Delafossite-alloy photoelectrodes for PEC hydrogen production: A density functional theory study -...
density functional theoryhydrogen productiondelafossitealloyphotoelectrodes
https://sioc-journal.cn/Jwk_yjhx/EN/abstract/article/0253-2786/348870
Density Functional Theory Study on the Mechanism of Organophosphine-Catalyzed [4+2] Cycloaddition...
Organophosphine-catalyzed cycloaddition reaction provides an efficient method for the construction of valuable heterocycles. In this article, density...
density functional theorystudymechanismorganophosphinecatalyzed
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https://dipc.ehu.eus/en/scientific-activities/joint-seminar-agenda/dipc/989
Van der Waals forces and time dependent density functional theory — Joint Seminar Agenda
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Improved Density-Functional Tight Binding Potentials For Metalloid Aluminum Clusters - Video Portal...
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https://avesis.metu.edu.tr/yayin/d01fc269-97ad-4126-9172-ee0643b030e2/density-functional-theory-investigation-of-the-ni-and-rhdopedau-111-surface-as-a-viable-catalyst-for-selective-oxidation-ofethanol
Density functional theory Investigation of the Ni and RhdopedAu 111 surface as a viable catalyst...
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https://nps.edu/web/nps-video-portal/w/btn-shfu1g3zyfuwuw09vw3savcznub5?p_p_id=com_liferay_asset_publisher_web_portlet_AssetPublisherPortlet_INSTANCE_XNXPsARpcLEU&p_p_lifecycle=0&p_p_state=normal&p_p_mode=view&assetEntryId=122360001&_com_liferay_asset_publisher_web_portlet_AssetPublisherPortlet_INSTANCE_XNXPsARpcLEU_delta=4&p_r_p_resetCur=false&_com_liferay_asset_publisher_web_portlet_AssetPublisherPortlet_INSTANCE_XNXPsARpcLEU_cur=27
Improved Density-Functional Tight Binding Potentials For Metalloid Aluminum Clusters - Video Portal...
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https://lup.lub.lu.se/search/publication/97fa71ec-83ee-4084-83bb-d2e3409d9f62
Classical density functional theory & simulations on a coarse-grained model of aromatic ionic...
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https://pureportal.coventry.ac.uk/en/publications/antisites-in-iii-v-semiconductors-density-functional-theory-calcu-2/
Antisites in III-V semiconductors: Density functional theory calculations - Coventry University
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https://portal.fis.tum.de/en/publications/uranyl-complexation-by-monodentate-nitrogen-donor-ligands-a-relat/
Uranyl complexation by monodentate nitrogen donor ligands. A relativistic density functional study...
density functionaluranylcomplexationmonodentatenitrogen
https://kitchingroup.cheme.cmu.edu/dft-book/notebooks/04-bulk-systems/13-band-structures.html
Band structures — Modeling Materials Using Density Functional Theory
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https://people.iut.ac.ir/en/alaei/content/1600659
Benchmarking density functional theory on the prediction of antiferromagnetic transition...
density functional theorybenchmarkingpredictionantiferromagnetictransition
https://scholarworks.sookmyung.ac.kr/item/cf233179-1e70-40ae-932f-f540016561f1
Thermal stability of mullite RMn2O5 (R = Bi, Y, Pr, Sm or Gd): combined density functional theory...
Understanding and effectively predicting the thermal stability of ternary transition metal oxides with heavy elements using first principle simulations are...
density functional theorythermal stabilitymullitecombined
https://scholarworks.sookmyung.ac.kr/item/2f61c7c5-9295-4eef-a2fd-089676f9d139
Molecular Dynamics Simulation and Density Functional Theory Investigation for Thiacalix[4]biscrown...
The structural and energetic preferences of thiacalix[4]biscrown-5 with and without alkali metal ions (Na+, K+, Rb+, and Cs+) have been theoretically...
molecular dynamics simulationdensity functional theoryinvestigation
https://www.iqtc.ub.edu/news/density-functional-theory-and-beyond-high-throughput-screening-and-big-data-analytics-towards-exascale-computational-materials-science/
Density-Functional Theory and Beyond: High-Throughput Screening and Big-Data Analytics Towards...
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https://researchnow.flinders.edu.au/en/publications/threshold-photoionization-and-density-functional-theory-studies-o/
Threshold Photoionization and Density Functional Theory Studies of the Niobium Carbide Clusters...
density functional theoryniobium carbidethresholdphotoionizationstudies
https://ecommons.cornell.edu/entities/publication/32881716-cda2-4a7d-b4cb-0b7cee8e914f
Joint Density-Functional Methods For First-Principles Chemistry In Solution
Solvents play an important role in many technologically relevant chemical processes and most biological systems, but thermodynamic phase-space sampling...
density functionalfirst principlesjointmethodschemistry
https://libxc.gitlab.io/manual/previous/
Previous versions :: Libxc - a library of exchange-correlation functionals for density-functional...
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https://www.q-chem.com/explore/dft/dispersion-corrections/
Dispersion Correction in Density Functional Theory | Q-Chem
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https://www.jmcs.org.mx/index.php/jmcs/article/view/551?articlesBySimilarityPage=21
Density Functional Theory Predictions of the Nonlinear Optical (NLO) Properties in Triphenylamine...
density functional theorynonlinear opticalpredictionsnloproperties
https://www.krellinst.org/csgf/conf/2013/abstracts/pribram-jones2011
Tools for Thermal Density Functional Theory | DOE CSGF
Exact conditions have been used in ground-state density functional theory (DFT) for development and analysis of approximations. New exact conditions, as...
density functional theorytoolsthermaldoecsgf
https://indico.ictp.it/event/a12198/session/24/contribution/15/author/0
Hands-on Workshop on Density Functional Theory and Beyond: Computational Materials Science for Real...
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https://escholarship.org/uc/item/4gd506vd
Communication: Testing and using the Lewin-Lieb bounds in density functional theory
Author(s): Feinblum, David V; Kenison, John; Burke, Kieron | Abstract: Lewin and Lieb have recently proven several new bounds on the exchange-correlation...
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https://journals.azbuki.bg/science/density-functional-theory-of-the-efficiencies-of-2-phenylimidazo12-apyridine-and-2-m-methoxyphenylimidazo12-a-pyrimidine-as-corrosion-inhibitors-for-mild-steel/view
DENSITY FUNCTIONAL THEORY OF THE EFFICIENCIES OF 2-PHENYLIMIDAZO[1,2-A]PYRIDINE AND...
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https://abdn.elsevierpure.com/en/publications/redox-potentials-and-acidity-constants-from-density-functional-th/
Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics -...
density functional theoryredox potentialsmolecular dynamicsacidityconstants
https://pure.ecnu.edu.cn/zh/publications/shell-model-like-approach-based-on-cranking-covariant-density-fun/
Shell-model-like approach based on cranking covariant density functional theory: Band crossing and...
density functional theoryshell modellikeapproachbased
https://researchconnect.stonybrook.edu/en/publications/dynamic-structure-in-supported-pt-nanoclusters-real-time-density-/
Dynamic structure in supported Pt nanoclusters: Real-time density functional theory and x-ray...
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https://indico.ictp.it/event/10724/session/6/contribution/25
PWF Tunisia: Computational Materials Science based on Density-Functional Theory for Renewable...
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https://www.materialsdesign.com/webinar-ondemand-link/25513949-54e5-4d6f-8649-7f1616bb269a
An interview with John Harris, the originator of the Harris functional in density functional theory...
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