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Longer titles found: Time-dependent density functional theory (view), Orbital-free density functional theory (view), Lattice density functional theory (view), Strictly-Correlated-Electrons density functional theory (view)

searching for Density functional theory 163 found (670 total)

alternate case: density functional theory

Michele Parrinello (756 words) [view diff] no match in snippet view article find links to article

seminal 1985 paper, "Unified Approach for Molecular Dynamics and Density-Functional Theory". They have continued to receive awards for this breakthrough

Nitrenium ion (450 words) [view diff] exact match in snippet view article find links to article

phenylnitrenium ion with guanine has been investigated using density functional theory computations. Nitrenium species have been exploited as intermediates

Metallophilic interaction (732 words) [view diff] exact match in snippet view article find links to article

suppresses M–M Pauli repulsion. This model is validated by both DFT (density functional theory) and high-level CCSD(T) (coupled-cluster singles and doubles with

Mukunda Prasad Das (102 words) [view diff] exact match in snippet view article find links to article

mesoscopic transport and noise, high temperature superconductivity and density functional theory; and for significant leadership in promoting international meetings

Yasha Rosenfeld (230 words) [view diff] exact match in snippet view article find links to article

of liquids and his fundamental measure approach to classical density functional theory has been a very significant contribution to the subject. He received

Nef isocyanide reaction (281 words) [view diff] case mismatch in snippet view article find links to article

Laurent; Grimaud, Laurence; Fleurat-Lessard, Paul (2011-09-08). "A Density Functional Theory Study of the Nef-Isocyanide Reaction: Mechanism, Influence of

Ali Alavi (709 words) [view diff] case mismatch in snippet view article find links to article

Hutter, J. R. (1998). "CO Oxidation on Pt(111): An Ab Initio Density Functional Theory Study". Physical Review Letters. 80 (16): 3650. Bibcode:1998PhRvL

Symmetry-adapted perturbation theory (553 words) [view diff] exact match in snippet view article find links to article

perturbation theory or coupled-cluster approaches. Alternatively, density functional theory variants of SAPT have been formulated. The higher-level SAPT methods

Hind Al-Abadleh (1,283 words) [view diff] exact match in snippet view article find links to article

Binding Kinetics of Arsenicals at the Organic–Hematite Interface \ Density functional theory calculations on the adsorption of monomethylarsonic acid onto

Materials Studio (397 words) [view diff] exact match in snippet view article find links to article

and structural properties ONETEP: to perform linear-scaling density functional theory simulations DMol3: quantum mechanical methods to predict materials

Yashwant Singh (scientist) (410 words) [view diff] no match in snippet view article

Stoessel, J.P.; Wolynes, P.G. (1985). "Hard-Sphere Glass and the Density-Functional Theory of Aperiodic Crystals". Phys. Rev. Lett. 54 (10): 1059–1062. doi:10

Fluoroantimonic acid (1,578 words) [view diff] exact match in snippet view article find links to article

individual species present in the mixture have been calculated using density functional theory methods. (Solution-phase pKas of these species can, in principle

Radium sulfate (317 words) [view diff] exact match in snippet view article find links to article

structure of radium sulfate: An X-ray powder diffraction and density functional theory study". Journal of Solid State Chemistry. 253: 15–20. Bibcode:2017JSSCh

Tungsten(III) oxide (353 words) [view diff] no match in snippet view article

Martin; Bredow, Thomas; Dronskowski, Richard (2017-01-01). "A density-functional theory approach to the existence and stability of molybdenum and tungsten

Roentgenium (6,584 words) [view diff] exact match in snippet view article find links to article

2011). "Physical properties of the 6 d -series elements from density functional theory: Close similarity to lighter transition metals". Physical Review

Discovery Studio (884 words) [view diff] case mismatch in snippet view article find links to article

Matsuzawa, Nobuyuki; Seto, Jun'etsu; Dixon, David A. (1997-12-01). "Density Functional Theory Predictions of Second-Order Hyperpolarizabilities of Metallocenes"

Lebedev quadrature (1,274 words) [view diff] case mismatch in snippet view article find links to article

Koch, Wolfram; Max C. Holthausen (2001). A Chemist's Guide to Density Functional Theory. Weinheim: Wiley-VCH. p. 107. ISBN 978-3-527-30372-4. Marchuk

Chemical Institute of Canada Medal (160 words) [view diff] no match in snippet view article find links to article

Diabetes and Influenza 2015 Axel D. Becke Full Circle, A Career in Density-Functional Theory 2014 Douglas Stephan From Frustrated Lewis Pairs to Electrophlic

Birnessite (2,633 words) [view diff] case mismatch in snippet view article find links to article

2007.2378. S2CID 98074547. Manceau, A.; Steinmann, S. (2022). "Density Functional Theory Modeling of the Oxidation Mechanism of Co(II) by Birnessite".

Sodium bismuth titanate (501 words) [view diff] exact match in snippet view article find links to article

thin film grown by laser ablation: Experimental approach and density functional theory calculations". J. Appl. Phys. 107 (10): 104107–104107–13. Bibcode:2010JAP

Claudia Draxl (637 words) [view diff] exact match in snippet view article find links to article

topics are: Ab initio calculation of the properties of solids Density functional theory Many-body theory Theoretical spectroscopy Electron-phonon coupling

Tin(II) oxide (912 words) [view diff] exact match in snippet view article

"Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory". Physical Review B. 70 (23): 235114. Bibcode:2004PhRvB..70w5114W

John Scott Medal (467 words) [view diff] exact match in snippet view article find links to article

2015 Madeleine M. Joullié synthetic chemistry John P. Perdew density functional theory 2014 Susan Band Horwitz cancer therapeutics Leonard Hayflick discovery

Alpha effect (1,415 words) [view diff] exact match in snippet view article find links to article

have less reactivity considering their high basicity. Relative density functional theory, activation strain model, energy decomposition analysis, and Kohn-Sham

Boron monoxide (498 words) [view diff] exact match in snippet view article find links to article

solid-state boron oxide networks: Ab initio calculations using density functional theory". Physical Review B. 82 (9): 094119. Bibcode:2010PhRvB..82i4119C

Aurophilicity (448 words) [view diff] exact match in snippet view article find links to article

(n = 2–3) complex halides (M = Cu, Ag, Au; X = Cl, Br, I) from density functional theory". Chemical Physics Letters. 462 (4–6): 222–228. Bibcode:2008CPL

Surface (1,651 words) [view diff] exact match in snippet view article find links to article

the modelling of dispersive forces through approaches such as density functional theory, and build on our complementary work applying helium atom scattering

Marius Vassiliou (755 words) [view diff] case mismatch in snippet view article find links to article

J.M. (1996). Recent Developments and Applications of Modern Density Functional Theory. Amsterdam: Elsevier. p. 463. Ram-Mohan, Ramdas (2002). Finite

Silver sulfide (970 words) [view diff] exact match in snippet view article find links to article

flexibility. Further insights into α-Ag2S's ductility come from density functional theory calculations, which reveal that the primary slip planes align

Oxirene (320 words) [view diff] exact match in snippet view article find links to article

Mawhinney, Robert C; Goddard, John D (2003). "Assessment of density functional theory for the prediction of the nature of the oxirene stationary point"

Electronegativity (4,372 words) [view diff] case mismatch in snippet view article find links to article

October 2019). "Electronegativities of Pauling and Mulliken in Density Functional Theory". Journal of Physical Chemistry A. 123 (46): 10065–10071. Bibcode:2019JPCA

Dimethylzinc (864 words) [view diff] exact match in snippet view article find links to article

polarity of metal–carbon bonds: dialkylzinc compounds studied by density functional theory calculations, gas electron diffraction and photoelectron spectroscopy"

Pi-interaction (968 words) [view diff] exact match in snippet view article find links to article

Grimme (2004). "Accurate description of van der Waals complexes by density functional theory including empirical corrections". Journal of Computational Chemistry

Diethylzinc (1,163 words) [view diff] exact match in snippet view article find links to article

polarity of metal–carbon bonds: dialkylzinc compounds studied by density functional theory calculations, gas electron diffraction and photoelectron spectroscopy"

Boron trioxide (1,393 words) [view diff] exact match in snippet view article find links to article

Zwanziger, J. W. (2005). "The NMR response of boroxol rings: a density functional theory study". Solid State Nuclear Magnetic Resonance. 27 (1–2): 5–9

Iron tetracarbonyl dihydride (709 words) [view diff] case mismatch in snippet view article find links to article

Structure of Tetracarbonyldihydroiron: Microwave Measurements and Density Functional Theory Calculations". J. Am. Chem. Soc. 120 (27): 6774–6780. doi:10.1021/ja9741584

Binary compounds of hydrogen (3,932 words) [view diff] exact match in snippet view article find links to article

Andrews, Lester (30 April 2003). "Matrix infrared spectra and density functional theory calculations of manganese and rhenium hydrides". The Journal of

NAS Award in Chemical Sciences (1,293 words) [view diff] exact match in snippet view article find links to article

being a pioneer, leader, and central figure in the development of density functional theory in chemistry and for his deep insights into quantum chemical calculations

Dicyanoacetylene (525 words) [view diff] case mismatch in snippet view article find links to article

Kołos, R. (2002). "Exotic Isomers of Dicyanoacetylene: A Density Functional Theory and ab initio Study". Journal of Chemical Physics. 117 (5): 2063–2067

Ice rules (418 words) [view diff] no match in snippet view article find links to article

1021/ja01315a102. Hamann, D. R. (1997). "H_{2}O hydrogen bonding in density-functional theory". Physical Review B. 55 (16): R10157. Bibcode:1997PhRvB..5510157H

Meitnerium (6,952 words) [view diff] exact match in snippet view article find links to article

2011). "Physical properties of the 6 d -series elements from density functional theory: Close similarity to lighter transition metals". Physical Review

Max Planck Institute for Solid State Research (1,077 words) [view diff] exact match in snippet view article find links to article

chemical and many-body methodologies. Ab initio methods (including density functional theory) will be applied to problems of interest in heterogeneous catalysis

Polyproline helix (1,313 words) [view diff] exact match in snippet view article find links to article

"rigid rod". Further studies using terahertz spectroscopy and density functional theory calculations highlighted that polyproline is in fact much less

Entatic state (391 words) [view diff] case mismatch in snippet view article find links to article

McGrady; Jochen Autschbach (2004). Principles and Applications of Density Functional Theory in Inorganic Chemistry. Springer. pp. 47–49. ISBN 3-540-21861-0

Bohrium (6,665 words) [view diff] exact match in snippet view article find links to article

2011). "Physical properties of the 6 d -series elements from density functional theory: Close similarity to lighter transition metals". Physical Review

Solar chemical (1,258 words) [view diff] exact match in snippet view article find links to article

Massachusetts Institute of Technology (MIT) used time-dependent density functional theory, which models systems at an atomic level, to design a system composed

Hexanitrohexaazaisowurtzitane (954 words) [view diff] exact match in snippet view article find links to article

reactivity characteristics of CL-20 covalent chains and networks: a density functional theory study". CrystEngComm. 20 (30): 4336–4344. doi:10.1039/c8ce00763b

Oleum (1,248 words) [view diff] exact match in snippet view article find links to article

"Disulfuric acid dissociated by two water molecules: ab initio and density functional theory calculations". Physical Chemistry Chemical Physics. 17 (43): 28556–28564

Fluoronium (469 words) [view diff] case mismatch in snippet view article find links to article

"The Nature of Superacid Electrophilic Species in HF/SbF5: A Density Functional Theory Study". Journal of the American Chemical Society. 124 (11): 2672–2677

Darmstadtium (7,378 words) [view diff] exact match in snippet view article find links to article

2011). "Physical properties of the 6 d -series elements from density functional theory: Close similarity to lighter transition metals". Physical Review

Decamethyldizincocene (1,344 words) [view diff] case mismatch in snippet view article find links to article

4342K. doi:10.1021/jp044293k. PMID 16833764. Kress, J. (2005). "Density Functional Theory Investigation of Decamethyldizincocene". J. Phys. Chem. A. 109

Rutherfordium (7,487 words) [view diff] exact match in snippet view article find links to article

2011). "Physical properties of the 6 d -series elements from density functional theory: Close similarity to lighter transition metals". Physical Review

9-Crown-3 (204 words) [view diff] case mismatch in snippet view article find links to article

Conformational Space of Cyclic Molecules: A Molecular Mechanics and Density Functional Theory Study of 9-Crown-3". The Journal of Physical Chemistry A. 103

Sourav Pal (1,184 words) [view diff] case mismatch in snippet view article find links to article

Chandrakumar, K. R. S.; Pal, Sourav (April 2002). "The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular

Suresh Kumar Bhatia (829 words) [view diff] exact match in snippet view article find links to article

maint: multiple names: authors list (link) Bhatia, S.K. (2002). "Density functional theory analysis of the influence of pore wall heterogeneity on adsorption

Rebecca Jockusch (130 words) [view diff] case mismatch in snippet view article find links to article

Photofragmentation and Calculations by CC2 and Time-Dependent Density Functional Theory // ChemPhysChem. — 2016. — August (vol. 17, iss. 19). — P. 3129–3138

Humboldtine (564 words) [view diff] case mismatch in snippet view article find links to article

Humboldtine During the Dissolution of Hematite in Oxalic Acid – Density Functional Theory (DFT) Calculations and Experimental Verification". Clays and Clay

Inositol oxygenase (1,818 words) [view diff] exact match in snippet view article find links to article

as substrates. A series of crystallization, spectroscopy and density functional theory experiments have revealed a putative mechanism (shown right) for

Allotropy (2,062 words) [view diff] exact match in snippet view article find links to article

magnetic structure of bulk cobalt: The α, β, and ε-phases from density functional theory calculations". The Journal of Chemical Physics. 133 (2): 024701

Polychlorinated carbazoles (236 words) [view diff] case mismatch in snippet view article find links to article

Lingyun: Thermodynamic Properties of Polychlorinated Carbazoles by Density Functional Theory. In: Acta Chim. Sinica, 2009, 67(14), 1626–1634. M. Pena-Abaurrea

Rachel Getman (759 words) [view diff] exact match in snippet view article find links to article

developed a method that combines classical molecular dynamics with density functional theory for this purpose. Getman, Rachel B.; Xu, Ye; Schneider, William

Seaborgium (7,824 words) [view diff] exact match in snippet view article find links to article

2011). "Physical properties of the 6 d -series elements from density functional theory: Close similarity to lighter transition metals". Physical Review

Oganesson (10,403 words) [view diff] exact match in snippet view article find links to article

fission modes and lifetimes of superheavy elements in the nuclear density functional theory". Physical Review C. 87 (2): 024320–1. arXiv:1208.1215. Bibcode:2013PhRvC

Materials informatics (1,077 words) [view diff] exact match in snippet view article find links to article

sets. On the other hand, large uniform database of theoretical density functional theory (DFT) calculations exists. These databases have proven their utility

Lawrencium (8,112 words) [view diff] exact match in snippet view article find links to article

2011). "Physical properties of the 6 d -series elements from density functional theory: Close similarity to lighter transition metals". Physical Review

Aziridinium (221 words) [view diff] exact match in snippet view article find links to article

the ring opening of 2-substituted non-activated aziridines: A density functional theory based analysis". Computational and Theoretical Chemistry. 1027:

Hassium (14,000 words) [view diff] exact match in snippet view article find links to article

2011). "Physical properties of the 6 d -series elements from density functional theory: Close similarity to lighter transition metals". Physical Review

Reductive amination (2,481 words) [view diff] case mismatch in snippet view article find links to article

ISSN 1083-6160. Oliphant, Shannon J.; Morris, Robert H. (30 August 2022). "Density Functional Theory Study on the Selective Reductive Amination of Aldehydes and Ketones

Methyl bisulfate (461 words) [view diff] case mismatch in snippet view article find links to article

Agent in Methane Functionalization by the Catalytica Process. A Density Functional Theory Study". Organometallics. 22 (8): 1668–1674. doi:10.1021/om020774j

Endohedral fullerene (2,304 words) [view diff] case mismatch in snippet view article find links to article

Endohedral Complexes to Endohedral Fullerene Covalent Derivatives: A Density Functional Theory Prognosis of Chemical Transformation of Water Endofullerene H2O@C60

Russell P. Hughes (912 words) [view diff] exact match in snippet view article find links to article

relative thermodynamic stability of the isomers computed using density functional theory (DFT). In 1992, Hughes and coworkers used flash vacuum pyrolysis

Frank Neese (592 words) [view diff] exact match in snippet view article find links to article

"Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling". Coordination Chemistry

HSAB theory (2,118 words) [view diff] exact match in snippet view article find links to article

1021/ja00364a005. Ralph G. Pearson (2005). "Chemical hardness and density functional theory" (PDF). J. Chem. Sci. 117 (5): 369–377. CiteSeerX 10.1.1.693.7436

Annabella Selloni (424 words) [view diff] exact match in snippet view article find links to article

complex quantum-mechanical computations. Her research has covered density functional theory investigations into the effects of surface chemistry on water

1,4,7-Trimethyl-1,4,7-triazacyclononane (344 words) [view diff] exact match in snippet view article find links to article

complexes of the Group 1 cations – synthesis, structures and density functional theory study". Dalton Trans. 44 (31): 13853–13866. doi:10.1039/C5DT01865J

Dubnium (9,130 words) [view diff] exact match in snippet view article find links to article

2011). "Physical properties of the 6 d -series elements from density functional theory: Close similarity to lighter transition metals". Physical Review

Quantum capacitance (1,268 words) [view diff] exact match in snippet view article find links to article

1021/jp035395y. Miranda, David A.; Bueno, Paulo R. (2016-09-21). "Density functional theory and an experimentally-designed energy functional of electron density"

Tryptophan 2,3-dioxygenase (2,094 words) [view diff] exact match in snippet view article find links to article

LW, Li X, Sugimoto H, Shiro Y, Morokuma K (September 2008). "Density functional theory study on a missing piece in understanding of heme chemistry: the

Shawn Domagal-Goldman (951 words) [view diff] case mismatch in snippet view article find links to article

authors list (link) Domagal-Goldman S. D., Kubicki J. D. (2008). "Density Functional Theory Predictions of Equilibrium Isotope Fractionation of Iron Due to

Vanadium(IV) oxide (2,549 words) [view diff] exact match in snippet view article

2018-05-05. Mellan, Thomas A.; Grau-Crespo, Ricardo (2012). "Density functional theory study of rutile VO2 surfaces". The Journal of Chemical Physics

Simmons–Smith reaction (2,981 words) [view diff] case mismatch in snippet view article find links to article

authors list (link) Wang, Tao; Liang, Yong; Yu, Zhi-Xiang (2011). "Density Functional Theory Study of the Mechanism and Origins of Stereoselectivity in the

Catalysis (5,318 words) [view diff] case mismatch in snippet view article find links to article

Sarabadani Tafreshi, Saeedeh; de Leeuw, Nora H. (May 2023). "Density Functional Theory Study of the Hydrogenation of Carbon Monoxide over the Co (001)

FeMoco (1,573 words) [view diff] exact match in snippet view article find links to article

adduct shows a more precise kinetic model of the FeMo cofactor. Density functional theory calculations as well as spatially resolved anomalous dispersion

Shashi P. Karna (750 words) [view diff] no match in snippet view article find links to article

Dipole moments from atomic-number-dependent potentials in analytic density-functional theory, Journal of Chemical Physics 125 (21): Art. No. 214104 December

Lutetium (4,000 words) [view diff] case mismatch in snippet view article find links to article

Bonding: Observation of (CpSiMe3)3Ce−ECp* and a Comprehensive Density Functional Theory Analysis of Cp3Ln−ECp (E = Al, Ga)". Inorganic Chemistry. 50 (1)

Band-gap engineering (873 words) [view diff] exact match in snippet view article find links to article

structure over a range of biaxial strain by utilizing both the density functional theory within the generalized gradient approximation (GGA) and quasiparticle

Helium-3 surface spin echo (1,055 words) [view diff] exact match in snippet view article find links to article

friction of K/Cu(001) characterized by helium-3 spin-echo and density functional theory" (PDF). Phys. Rev. B. 80 (125426). doi:10.1103/PhysRevB.80.125426

Thiolate-protected gold cluster (1,341 words) [view diff] case mismatch in snippet view article find links to article

structural prediction of the Au130 (SCH3)50 cluster, based on Density Functional Theory (DFT) was confirmed in 2015. This result represents the maturity

Methanobactin (922 words) [view diff] exact match in snippet view article find links to article

electron transfer reaction in copper-bound methanobactin using density functional theory" "Abstracts of Papers of the American Chemical Society" 241. March

Catherine Stampfl (694 words) [view diff] no match in snippet view article find links to article

and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations. Physical

Group 4 element (4,246 words) [view diff] exact match in snippet view article find links to article

2011). "Physical properties of the 6 d -series elements from density functional theory: Close similarity to lighter transition metals". Physical Review

Clémence Corminboeuf (903 words) [view diff] case mismatch in snippet view article find links to article

(2006-04-01). "Unexpected Deacetylation Mechanism Suggested by a Density Functional Theory QM/MM Study of Histone-Deacetylase-Like Protein". Journal of the

Sandia National Laboratories (3,513 words) [view diff] no match in snippet view article find links to article

software for performing electronic-structure calculations based on density-functional theory. It utilizes libraries such as MPI, BLAS, and LAPACK and is developed

Mathematical physics (5,512 words) [view diff] case mismatch in snippet view article find links to article

ISBN 978-1-4020-8869-8 Engel, Eberhard; Dreizler, Reiner M. (2011), Density Functional Theory: An Advanced Course, Springer-Verlag, ISBN 978-3-642-14089-1 Glimm

Dionisios Vlachos (2,385 words) [view diff] exact match in snippet view article find links to article

dehydrogenation and hydrogenolysis of ethane on Pt (111) and Pt (211): a density functional theory study", Journal of Physical Chemistry C, 114(11), 4973-4982 (2010)

Bis(cyclopentadienyl)titanium(III) chloride (2,319 words) [view diff] exact match in snippet view article

The calculated spin density of the ground state singlet biradical (broken symmetry density functional theory, TPSSh/def2-TZVP).

Gustavo Scuseria (410 words) [view diff] exact match in snippet view article find links to article

the environment. Professor Scuseria has made contributions to density functional theory, coupled cluster theory and the theory of carbon nanomaterials

Chemical potential (4,561 words) [view diff] case mismatch in snippet view article find links to article

an unintentional mistake. Morell, Christophe, Introduction to Density Functional Theory of Chemical Reactivity: The so-called Conceptual DFT Archived

Crocin (1,603 words) [view diff] exact match in snippet view article find links to article

K; Fakhraei B; Fakhraei N; Hassanzadeh H; Zarei S A (2013). "A density functional theory study of the reactivity descriptors and antioxidant behavior of

Carol J. Burns (616 words) [view diff] exact match in snippet view article find links to article

chlorine K-edge X-ray absorption spectroscopy and time-dependent density functional theory". Journal of the American Chemical Society. 131 (34): 12125–12136

Nicola Spaldin (2,064 words) [view diff] exact match in snippet view article find links to article

magnetic fields to metal-insulator heterostructures within the density functional theory formalism, allowing her to solve the long-standing problem of

Osmium (5,885 words) [view diff] exact match in snippet view article find links to article

Anatoly V.; Kiselev, Yuri M. (July 21, 2013). "Relativistic density functional theory modeling of plutonium and americium higher oxide molecules". The

Plutonium (15,297 words) [view diff] exact match in snippet view article find links to article

Anatoly V.; Kiselev, Yuri M. (July 21, 2013). "Relativistic density functional theory modeling of plutonium and americium higher oxide molecules". The

Actinium (4,650 words) [view diff] exact match in snippet view article find links to article

Schreckenbach, Georg (2023). "Actinium coordination chemistry: A density functional theory study with monodentate and bidentate ligands". Journal of Computational

Chemical file format (1,943 words) [view diff] no match in snippet view article find links to article

used by quantum chemistry, molecular dynamics, and plane-wave density-functional-theory software programs. It also supports a flexible framework for generating

Lanthanum (6,053 words) [view diff] exact match in snippet view article find links to article

bonding: Observation of (CpSiMe 3) 3Ce−ECp* and a comprehensive density functional theory analysis of Cp 3Ln−ECp (E = Al, Ga)". Inorganic Chemistry. 50

Crabbé reaction (1,298 words) [view diff] exact match in snippet view article find links to article

supported by deuterium labeling and kinetic isotope effect studies. Density functional theory computations were performed to better understand the second part

Lev Landau (4,413 words) [view diff] exact match in snippet view article find links to article

Oxford: Pergamon Press. Schlüter, Michael; Lu Jeu Sham (1982). "Density functional theory". Physics Today. 35 (2): 36. Bibcode:1982PhT....35b..36S. doi:10

Osmium compounds (2,397 words) [view diff] exact match in snippet view article find links to article

Titov, Anatoly V.; Kiselev, Yuri M. (21 July 2013). "Relativistic density functional theory modeling of plutonium and americium higher oxide molecules". The

Karl James Jalkanen (951 words) [view diff] exact match in snippet view article find links to article

Molecular modeling using molecular mechanics, semi-empirical, density functional theory and ab initio methods to model and understand complex biological

Mitochondrial ferritin (1,006 words) [view diff] exact match in snippet view article find links to article

dizinc-ferroxidase complex of human H ferritin: direct comparison of the density functional theory calculated and experimental structures". J. Biol. Inorg. Chem

Crabbé reaction (1,298 words) [view diff] exact match in snippet view article find links to article

supported by deuterium labeling and kinetic isotope effect studies. Density functional theory computations were performed to better understand the second part

Isothermal–isobaric ensemble (2,375 words) [view diff] case mismatch in snippet view article find links to article

"Isobaric-Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory:An Assessment of the Structure and Density of Water at Near-Ambient

Sodium tetrahydroxyborate (794 words) [view diff] exact match in snippet view article find links to article

Yongquan Zhou, Chunhui Fang, Yunhong Zhang (2020): "Micro–Raman and density functional theory analyses of ion pairs in concentrated sodium tetrahydroxyborate

Rechargeable battery (5,260 words) [view diff] exact match in snippet view article find links to article

orbitals—offers pathways to higher energy densities. Computational tools (density functional theory, machine learning) and operando characterization guide material

Mahdi Abu-Omar (972 words) [view diff] case mismatch in snippet view article find links to article

and Thiazoline Complexes: Reaction Kinetics, Mechanisms, and Density Functional Theory Calculations". Inorganic Chemistry. 43 (13): 4036–4050. doi:10

Promethocene (176 words) [view diff] case mismatch in snippet view article find links to article

Bonding: Observation of (CpSiMe3)3Ce−ECp* and a Comprehensive Density Functional Theory Analysis of Cp3Ln−ECp (E = Al, Ga)". Inorganic Chemistry. 50 (1)

Smokeless powder (5,001 words) [view diff] exact match in snippet view article find links to article

elucidation of the mechanisms of the diphenylamine stabilizer employing density functional theory". Journal of Energetic Materials. 42 (5): 772–790. doi:10.1080/07370652

Sinéad Griffin (920 words) [view diff] exact match in snippet view article find links to article

the same year, Griffin published an arXiv preprint, presenting density functional theory augmented with a on-site Hubbard-like model (i.e., DFT+U) calculations

Crystal engineering (2,726 words) [view diff] exact match in snippet view article find links to article

2007 while a hybrid method based on tailor made force fields and density functional theory (DFT) was introduced. In the first step, this method employs tailor

Acid–base reaction (4,977 words) [view diff] exact match in snippet view article find links to article

1021/ja00364a005. Pearson, Ralph G. (2005). "Chemical hardness and density functional theory" (PDF). Journal of Chemical Sciences. 117 (5): 369–377. CiteSeerX 10

David Ceperley (1,478 words) [view diff] exact match in snippet view article find links to article

basic and definitive input data for numerical applications of density functional theory to electron systems. Their joint publication is one of the most

Plutonium compounds (1,176 words) [view diff] exact match in snippet view article find links to article

Titov, Anatoly V.; Kiselev, Yuri M. (21 July 2013). "Relativistic density functional theory modeling of plutonium and americium higher oxide molecules". The

Cathinone (3,912 words) [view diff] exact match in snippet view article find links to article

drug interaction with the AlN nanosheet, nanotube and nanocage: Density functional theory studies". Thin Solid Films. 640: 93–98. doi:10.1016/j.tsf.2017

Friederike Schmid (240 words) [view diff] exact match in snippet view article find links to article

innovative contributions in the development and application of dynamic density functional theory of polymers and dynamic coarse-graining approaches for soft matter

Titanium aluminium nitride (735 words) [view diff] exact match in snippet view article find links to article

Schneider, J.M. (2016). "Recent progress and new directions in density functional theory based design of hard coatings". Surface & Coatings Technology

Group 3 element (5,863 words) [view diff] case mismatch in snippet view article find links to article

Bonding: Observation of (CpSiMe3)3Ce−ECp* and a Comprehensive Density Functional Theory Analysis of Cp3Ln−ECp (E = Al, Ga)". Inorganic Chemistry. 50 (1)

Phosphorus mononitride (4,704 words) [view diff] exact match in snippet view article find links to article

(2011). "Effect of the damping function in dispersion corrected density functional theory". Journal of Computational Chemistry. 32 (7): 1456–1465. doi:10

Nitrogenase (5,048 words) [view diff] exact match in snippet view article find links to article

nitrogenase reaction: pathways of nitrogen fixation studied by density functional theory". Angewandte Chemie. 45 (2): 196–9. doi:10.1002/anie.200502667

Moscovium (8,547 words) [view diff] exact match in snippet view article find links to article

fission modes and lifetimes of superheavy elements in the nuclear density functional theory". Physical Review C. 87 (2): 024320–1. arXiv:1208.1215. Bibcode:2013PhRvC

Superheavy element (5,141 words) [view diff] exact match in snippet view article find links to article

fission modes and lifetimes of superheavy elements in the nuclear density functional theory". Physical Review C. 87 (2): 024320–1. arXiv:1208.1215. Bibcode:2013PhRvC

Eva Zurek (771 words) [view diff] exact match in snippet view article find links to article

University of Calgary PhD, 2006, University of Stuttgart Thesis Density functional theory (DFT) studies of solids and molecules (2006) Academic advisors

Copernicium (8,623 words) [view diff] exact match in snippet view article find links to article

fission modes and lifetimes of superheavy elements in the nuclear density functional theory". Physical Review C. 87 (2): 024320–1. arXiv:1208.1215. Bibcode:2013PhRvC

Nuclear structure (4,580 words) [view diff] case mismatch in snippet view article find links to article

is also used in atomic physics and condensed matter physics as Density Functional Theory, DFT. The process of solving the Hartree–Fock equations can only

Electron affinity (data page) (4,158 words) [view diff] no match in snippet view article

affinities of alkaline-earth element calculated with the local-spin-density-functional theory". Physical Review A. 40 (1): 28–34. doi:10.1103/PhysRevA.40.28

Ununennium (8,381 words) [view diff] exact match in snippet view article find links to article

fission modes and lifetimes of superheavy elements in the nuclear density functional theory". Physical Review C. 87 (2): 024320–1. arXiv:1208.1215. Bibcode:2013PhRvC

Manos Mavrikakis (931 words) [view diff] exact match in snippet view article find links to article

first-principles. His contributions to the development and use of density functional theory in the understanding of site-specific chemical reactions and the

MAX phases (2,590 words) [view diff] exact match in snippet view article find links to article

electronic-structure in MAX phases as viewed by X-ray spectroscopy and density functional theory". Thin Solid Films. 621: 108–130. arXiv:1612.04398. Bibcode:2017TSF

Group 12 element (7,443 words) [view diff] no match in snippet view article find links to article

12 elements. The data for copernicium is based on relativistic density-functional theory simulations. Zinc is somewhat less dense than iron and has a hexagonal

Nobelium (8,181 words) [view diff] exact match in snippet view article find links to article

fission modes and lifetimes of superheavy elements in the nuclear density functional theory". Physical Review C. 87 (2): 024320–1. arXiv:1208.1215. Bibcode:2013PhRvC

Unbihexium (7,029 words) [view diff] exact match in snippet view article find links to article

fission modes and lifetimes of superheavy elements in the nuclear density functional theory". Physical Review C. 87 (2): 024320–1. arXiv:1208.1215. Bibcode:2013PhRvC

Unbiquadium (6,770 words) [view diff] exact match in snippet view article find links to article

fission modes and lifetimes of superheavy elements in the nuclear density functional theory". Physical Review C. 87 (2): 024320–1. arXiv:1208.1215. Bibcode:2013PhRvC

Cation–cation bond (562 words) [view diff] exact match in snippet view article find links to article

identify the formation of neptunyl–neptunyl interactions: a paired density functional theory and Raman spectroscopy study". Dalton Transactions. 51 (12): 4772–4785

Transition metal nitroso complexes (572 words) [view diff] case mismatch in snippet view article find links to article

Eric (1999). "Solid-State NMR, Mössbauer, Crystallographic, and Density Functional Theory Investigation of Fe−O2and Fe−O2Analogue Metalloporphyrins and

Wood-decay fungus (6,550 words) [view diff] case mismatch in snippet view article find links to article

Peroxidase from Pleurotus eryngii: A Combined Multifrequency EPR and Density Functional Theory Study". Journal of Biological Chemistry. 281 (14): 9517–9526.

Surface hopping (2,438 words) [view diff] no match in snippet view article find links to article

"Trajectory surface hopping within linear response time-dependent density-functional theory". Physical Review Letters. 98 (2): 023001. Bibcode:2007PhRvL.

Jaqueline Kiplinger (1,486 words) [view diff] case mismatch in snippet view article find links to article

Jacqueline M. (2016-05-16). "Synthesis, Characterization, and Density Functional Theory Analysis of Uranium and Thorium Complexes Containing Nitrogen-Rich

Hydrophosphination (2,316 words) [view diff] case mismatch in snippet view article find links to article

Organolanthanide-Mediated Phosphinoalkene Hydrophosphination/Cyclization. A Density Functional Theory Analysis". Organometallics. 24 (21): 4995. doi:10.1021/om050570d

Unbiunium (7,385 words) [view diff] exact match in snippet view article find links to article

fission modes and lifetimes of superheavy elements in the nuclear density functional theory". Physical Review C. 87 (2): 024320–1. arXiv:1208.1215. Bibcode:2013PhRvC

Unbibium (7,073 words) [view diff] exact match in snippet view article find links to article

fission modes and lifetimes of superheavy elements in the nuclear density functional theory". Physical Review C. 87 (2): 024320–1. arXiv:1208.1215. Bibcode:2013PhRvC

Livermorium (9,425 words) [view diff] exact match in snippet view article find links to article

fission modes and lifetimes of superheavy elements in the nuclear density functional theory". Physical Review C. 87 (2): 024320–1. arXiv:1208.1215. Bibcode:2013PhRvC

Unbinilium (8,650 words) [view diff] exact match in snippet view article find links to article

fission modes and lifetimes of superheavy elements in the nuclear density functional theory". Physical Review C. 87 (2): 024320–1. arXiv:1208.1215. Bibcode:2013PhRvC

Tennessine (11,063 words) [view diff] exact match in snippet view article find links to article

fission modes and lifetimes of superheavy elements in the nuclear density functional theory". Physical Review C. 87 (2): 024320–1. arXiv:1208.1215. Bibcode:2013PhRvC

Debye–Waller factor (3,726 words) [view diff] case mismatch in snippet view article find links to article

Introduction to Debye–Waller factor and applications within Density Functional Theory - Temperature-dependent atomic B factor: an ab initio calculation

List of semiconductor materials (2,525 words) [view diff] case mismatch in snippet view article find links to article

Retrieved 28 June 2011. Arumona Edward Arumona; Amah A. N. (2018). "Density Functional Theory Calculation of Band Gap of Iron (II) disulfide and Tellurium"

Diels–Alder reaction (7,937 words) [view diff] case mismatch in snippet view article find links to article

PMID 22175504. Goldstein, E.; Beno, B.; Houk, K. N. (1996). "Density Functional Theory Prediction of the Relative Energies and Isotope Effects for the

Robert J. Harrison (788 words) [view diff] exact match in snippet view article find links to article

Harrison, Robert J. (2008). "Basis set limit Hartree–Fock and density functional theory response property evaluation by multiresolution multiwavelet basis"

Periodic table (27,179 words) [view diff] case mismatch in snippet view article find links to article

Bonding: Observation of (CpSiMe3)3Ce−ECp* and a Comprehensive Density Functional Theory Analysis of Cp3Ln−ECp (E = Al, Ga)". Inorganic Chemistry. 50 (1)

D-lysine 5,6-aminomutase (1,739 words) [view diff] case mismatch in snippet view article find links to article

Spectroscopy, Electron Nuclear Double Resonance Spectroscopy, and Density Functional Theory Study". Journal of the American Chemical Society. 135 (2): 788–794

Supercritical adsorption (2,163 words) [view diff] case mismatch in snippet view article find links to article

on Fundamentals of Adsorption, Nagasaki, 2001 Peng B, Yu YX, A Density Functional Theory for Lennard-Jones Fluids in Cylindrical Pores and Its Applications

HKUST-1 (1,976 words) [view diff] case mismatch in snippet view article find links to article

(btc) 2 and M 2 (dobdc) MOFs for O 2 /N 2 Separations: A Combined Density Functional Theory and Experimental Study". The Journal of Physical Chemistry C.

Group 5 element (9,378 words) [view diff] exact match in snippet view article find links to article

2011). "Physical properties of the 6 d -series elements from density functional theory: Close similarity to lighter transition metals". Physical Review

Oxidation state (11,970 words) [view diff] exact match in snippet view article find links to article

Anatoly V.; Kiselev, Yuri M. (July 21, 2013). "Relativistic density functional theory modeling of plutonium and americium higher oxide molecules". The