Tag dft [at least 200 articles] Export

Recent papers classified by the tag dft.

	Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) [My Copy] Physical Review B, Vol. 46, No. 24. (Dec 1992), pp. 16067-16080. by Jörg Neugebauer, Matthias Scheffler posted to surface electrostatic dft aluminium by janneb on 2009-11-26 13:01:55 as
	Performance of density functionals for first row transition metal systems [My Copy] The Journal of Chemical Physics, Vol. 126, No. 1. (2007), 014103. by Kasper P. Jensen, Björn O. Roos, Ulf Ryde posted to xc transition-metal pbe0 pbe functionals dft bp86 blyp b3lyp 3d by wirawan0 on 2009-11-18 20:37:38 as
	The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry [My Copy] The Journal of Chemical Physics, Vol. 124, No. 4. (2006), 044103. by Filipp Furche, John P. Perdew posted to transition-metal tpss molecule hybrid-xc gaussian dft 3d by wirawan0 on 2009-11-18 19:01:23 as
	First-principles computation of material properties: the ABINIT software project [My Copy] Computational Materials Science, Vol. 25, No. 3. (November 2002), pp. 478-492. by X. Gonze, J. Beuken, R. Caracas, et al.F. Detraux, M. Fuchs, G. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet posted to software planewave dft abinit by wirawan0 on 2009-11-18 18:45:40 as
	Solution Structure of Succinylacetone, An Unsymmetrical β-Diketone, As Studied by 13C NMR and GIAO−DFT Calculations [My Copy] The Journal of Organic Chemistry, Vol. 74, No. 22. (20 November 2009), pp. 8604-8609. by Dominika Bal, Anna Kraska-Dziadecka, Adam Gryff-Keller posted to dft by carlosjavierna on 2009-11-13 22:42:00 as
	Ground States of Constrained Systems: Application to Cerium Impurities [My Copy] Physical Review Letters, Vol. 53, No. 26. (Dec 1984), pp. 2512-2515. by P. H. Dederichs, S. Blügel, R. Zeller, H. Akai posted to dft by lorenzana on 2009-11-11 15:49:48 as
	Nuclear shielding constants by density functional theory with gauge including atomic orbitals [My Copy] The Journal of Chemical Physics, Vol. 113, No. 8. (2000), pp. 2983-2989. by Trygve Helgaker, Philip J. Wilson, Roger D. Amos, Nicholas C. Handy posted to shielding nonrelativistic london dft by gosiao on 2009-11-10 16:21:40 as
	Benchmark Data for Noncovalent Interactions in HCOOH···Benzene Complexes and Their Use for Validation of Density Functionals [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 10. (13 October 2009), pp. 2726-2733. by Yan Zhao, Hou T. Ng, Eric Hanson posted to dft by carlosjavierna on 2009-11-10 15:44:10 as
	Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH [My Copy] Chemical Physics, Vol. 311, No. 1-2. (25 April 2005), pp. 187-201. by P. Salek, T. Helgaker, T. Saue posted to relativistic polarizability linear-response dft 4-component by gosiao on 2009-11-10 10:42:32 as
	Four-component relativistic Kohn-Sham theory [My Copy] Journal of Computational Chemistry, Vol. 23, No. 8. (2002), pp. 814-823. by Trond Saue, Trygve Helgaker posted to relativistic dft 4-component by gosiao on 2009-11-10 10:29:51 as
	Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids [My Copy] Journal of Computational Chemistry, Vol. 30, No. 4. (2009), pp. 589-600. by Wenbo Yu, Lei Liang, Zijing Lin, Sanliang Ling, Maciej Haranczyk, Maciej Gutowski posted to protonated dft conformers amino-acids by zfekete on 2009-11-06 12:25:47 as along with 2 people Lombardo_7 middledomain
	Performance of the Density Functional Theory/Multireference Configuration Interaction Method on Electronic Excitation of Extended π-Systems [My Copy] Journal of Chemical Theory and Computation, Vol. 4, No. 9. (9 September 2008), pp. 1501-1515. by Christel M. Marian, Natalie Gilka posted to dft by schumi on 2009-11-05 15:52:32 as
	Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties [My Copy] Journal of Chemical Theory and Computation, Vol. 3, No. 2. (1 March 2007), pp. 407-433. by Kevin E. Riley, Bryan T. Op't Holt, Kenneth M. Merz posted to dft critical-assessment benchmark by zfekete on 2009-11-05 10:23:10 as along with 1 person daevans
	Root Counting, the DFT and the Linear Complexity of Nonlinear Filtering [My Copy] Designs, Codes and Cryptography, Vol. 14, No. 3. (21 September 1998), pp. 247-259. by Kenneth G. Paterson posted to non-linear k-error dft by ajburrage on 2009-11-04 09:51:24 as
	h-BN monolayer adsorption on the Ni (111) surface: A density functional study [My Copy] Physical Review B (Condensed Matter and Materials Physics), Vol. 74, No. 7. (2006), 075418. by M. N. Huda, Leonard Kleinman posted to h-bn dft by saschurabi on 2009-11-03 13:07:47 as
	Density functional theory investigation of the geometric and spintronic structure of h-BN/Ni(111) in view of photoemission and STM experiments [My Copy] Physical Review B, Vol. 68, No. 8. (Aug 2003), 085404. by G. B. Grad, P. Blaha, K. Schwarz, W. Auwärter, T. Greber posted to ni h-bn dft borazine by saschurabi on 2009-11-03 12:59:56 as
	Magnetically Induced Current Densities in Aromatic, Antiaromatic, Homoaromatic, and Nonaromatic Hydrocarbons [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 30. (30 July 2009), pp. 8668-8676. by Heike Fliegl, Dage Sundholm, Stefan Taubert, Jonas Jusélius, Wim Klopper posted to nmr dft by francescamocci on 2009-10-31 19:21:01 as
	Density Functional Theory Calculations of the Optical Rotation and Electronic Circular Dichroism: The Absolute Configuration of the Highly Flexible trans-Isocytoxazone Revised [My Copy] The Journal of Organic Chemistry, Vol. 74, No. 21. (6 November 2009), pp. 8051-8063. by Marcin Kwit, Maria D. Rozwadowska, Jacek Gawroński, Agnieszka Grajewska posted to dft by carlosjavierna on 2009-10-31 16:25:32 as
	Extended Weak Bonding Interactions in DNA: π-Stacking (Base−Base), Base−Backbone, and Backbone−Backbone Interactions† [My Copy] The Journal of Physical Chemistry B, Vol. 110, No. 1. (1 January 2006), pp. 563-578. by Cherif F. Matta, Norberto Castillo, Russell J. Boyd posted to dna dft ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-10-30 23:50:42 as
	Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations [My Copy] Physical Review B (Condensed Matter and Materials Physics), Vol. 80, No. 15. (2009), 155453. by H. Şahin, S. Cahangirov, M. Topsakal, et al.E. Bekaroglu, E. Akturk, R. T. Senger, S. Ciraci posted to graphene dft by kas on 2009-10-29 15:44:55 as
	Effects of multiple electronic shells on strong-field multiphoton ionization and high-order harmonic generation of diatomic molecules with arbitrary orientation: An all-electron time-dependent density-functional approach [My Copy] Physical Review A (Atomic, Molecular, and Optical Physics), Vol. 80, No. 4. (2009), pp. 043412-043412. by Dmitry A. Telnov, Shih-I Chu posted to theory n2 multi-orbital multi-electron hhg dft by mightmightys on 2009-10-22 09:57:34 as along with 1 person ishiken
	An approximation algorithm for computing the k-error linear complexity of sequences using the discrete fourier transform [My Copy] Information Theory, 2008. ISIT 2008. IEEE International Symposium on (08 August 2008), pp. 2414-2418. by A. Alecu, A. Salagean posted to k-error dft by ajburrage on 2009-10-21 10:11:14 as
	Density-Functional Theory for Strongly Interacting Electrons [My Copy] Physical Review Letters, Vol. 103, No. 16. (2009), 166402. by Paola G. Giorgi, Michael Seidl, G. Vignale posted to dft by leonhardmayrhofer on 2009-10-20 09:40:24 as along with 1 person michaelbussmann
	Left-right correlation energy [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 99, No. 5. (2001), pp. 403-412. by Nicholas C. Handy, Aron J. Cohen posted to functional exhange dft by tovrstra on 2009-10-18 06:00:32 as
	Stable adsorption sites and potential-energy surface of a Ga adatom on a $GaAs(111)A$ surface [My Copy] Physical Review B, Vol. 60, No. 16. (Oct 1999), pp. 11509-11513. by Akihito Taguchi, Kenji Shiraishi, Tomonori Ito posted to surface_reconstruction gaas dft by opocus on 2009-10-16 23:05:49 as
	First-principles study of the elemental process of epitaxial growth on a GaAs(111)A surface [My Copy] Physical Review B, Vol. 61, No. 19. (May 2000), pp. 12670-12673. by Akihito Taguchi, Kenji Shiraishi, Tomonori Ito posted to surface_reconstruction gaas dft by opocus on 2009-10-16 22:06:38 as
	Computation of large systems with an economic basis set: a density functional study on proton-bound carboxylic acid clusters [My Copy] Chemical Physics Letters, Vol. 319, No. 3-4. (17 March 2000), pp. 213-219. by R. Zhang posted to modeling dft by zfekete on 2009-10-14 07:37:46 as along with 1 group HPC-szeged
	Atomic and electronic structures of neutral and cation $ Snn ( n=2\char2120 ) $ clusters: A comparative theoretical study with different exchange-correlation functionals [My Copy] Physical Review B, Vol. 71, No. 3. (Jan 2005), 035401. by Chiranjib Majumder, Vijay Kumar, Hiroshi Mizuseki, Yoshiyuki Kawazoe posted to dft atin by rvsj on 2009-10-08 12:00:20 as
	Chapter 9 Applications and Advances of QM/MM Methods in Computational Enzymology [My Copy] Annual Reports in Computational Chemistry, Vol. 4 (2008), pp. 155-169. by A. Lodola, C. Woods, A. Mulholland posted to protein dft ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-10-06 11:32:55 as
	Mechanism of Hg−C Protonolysis in the Organomercurial Lyase MerB [My Copy] Journal of the American Chemical Society, Vol. 131, No. 37. (23 September 2009), pp. 13278-13285. by Jerry M. Parks, Hong Guo, Cory Momany, et al.Liyuan Liang, Susan M. Miller, Anne O. Summers, Jeremy C. Smith posted to mercury mer mechanism enzyme dft by jmparks on 2009-10-04 15:08:58 as along with 1 person r2s2
	Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 902-908. by John P. Perdew, Adrienn Ruzsinszky, Lucian A. Constantin, Jianwei Sun, Gábor I. Csonka posted to dft by softsimu on 2009-10-03 18:18:40 as along with 2 people and 1 group Fortran A_Coletta_Thesis Structural Biology Group TorVergata
	“Mindless” DFT Benchmarking [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 993-1003. by Martin Korth, Stefan Grimme posted to dft by softsimu on 2009-10-03 18:18:00 as along with 1 person Fortran
	FPGA implementation of a re-configurable FFT for multi-standard systems in software radio context [My Copy] Consumer Electronics, IEEE Transactions on, Vol. 55, No. 2. (07 August 2009), pp. 950-958. by A. Ghouwayel, Y. Louet posted to telecom fpga experimental dft by Fantozzi on 2009-09-29 10:26:43 as
	Surface influence on stability and structure of hexagon-shaped III-V semiconductor nanorods [My Copy] Journal of Applied Physics, Vol. 102, No. 6. (2007), 063528. by R. Leitsmann, F. Bechstedt posted to nanopillars iii-v dft by opocus on 2009-09-11 03:19:24 as
	A density functional for sparse matter [My Copy] Journal of Physics: Condensed Matter, Vol. 21, No. 8. (2009), 084203. by D. C. Langreth, B. I. Lundqvist, S. D. Chakarova-Kack, et al.V. R. Cooper, M. Dion, P. Hyldgaard, A. Kelkkanen, J. Kleis, Lingzhu Kong, Shen Li, P. G. Moses, E. Murray, A. Puzder, H. Rydberg, E. Schroder, T. Thonhauser posted to van_der_waals dft adsorption by janneb on 2009-09-10 16:09:54 as
	Self-Consistent Equations Including Exchange and Correlation Effects [My Copy] Physical Review Online Archive (Prola), Vol. 140, No. 4A. (Nov 1965), pp. A1133-A1138. by W. Kohn, L. J. Sham posted to sham kohn dft by beloviedo on 2009-09-10 15:29:07 as along with 6 people eraserxp giron rdf A_Coletta_Thesis and_ped10 eyliu
	Polymeric nitrogen in a graphene matrix: An ab initio study [My Copy] Physical Review B (Condensed Matter and Materials Physics), Vol. 80, No. 11. (2009), 115409. by V. Timoshevskii, Wei Ji, Hakima A. Rachid, Louis S. Lussier, H. Guo posted to nitrogen multilayer graphene dft by kas on 2009-09-10 14:43:56 as
	Surface influence on stability and structure of hexagon-shaped III-V semiconductor nanorods [My Copy] Journal of Applied Physics, Vol. 102, No. 6. (2007), 063528. by R. Leitsmann, F. Bechstedt posted to nanopillars iii-v dft by opocus on 2009-09-08 22:41:23 as
	Electron counting model and its application to island structures on molecular-beam epitaxy grown GaAs(001) and ZnSe(001) [My Copy] Physical Review B, Vol. 40, No. 15. (Nov 1989), pp. 10481-10487. by M. D. Pashley posted to surface_reconstruction gaas dft by opocus on 2009-09-08 19:06:52 as
	Adsorption of metal adatoms on FeO(111) and MgO(111) monolayers: Effects of charge state of adsorbate on rumpling of supported oxide film [My Copy] Physical Review B, Vol. 80, No. 12. (September 2009) by Jacek Goniakowski, Claudine Noguera, Livia Giordano, Gianfranco Pacchioni posted to dft by opocus on 2009-09-06 00:03:31 as
	First-principles study of the atomic reconstructions and energies of Ga- and As-stabilized GaAs(100) surfaces [My Copy] Physical Review B, Vol. 38, No. 11. (Oct 1988), pp. 7649-7663. by Guo X. Qian, Richard M. Martin, D. J. Chadi posted to surface_reconstruction gaas dft by opocus on 2009-09-05 22:40:34 as
	Atomic Structure of the $GaAs(001)-(2\ifmmode×\else\texttimes\fi4)$ Surface Resolved Using Scanning Tunneling Microscopy and First-Principles Theory [My Copy] Physical Review Letters, Vol. 83, No. 15. (Oct 1999), pp. 2989-2992. by V. P. LaBella, H. Yang, D. W. Bullock, P. M. Thibado, Peter Kratzer, Matthias Scheffler posted to gaas dft by opocus on 2009-09-05 22:34:28 as
	DFT modeling of biological systems [My Copy] physica status solidi (b), Vol. 243, No. 11. (2006), pp. 2500-2515. by Simone Raugei, Francesco L. Gervasio, Paolo Carloni posted to review dft by moldyn_ich on 2009-09-04 14:01:37 as
	The Protonation State of the Glu-71/Asp-80 Residues in the KcsA Potassium Channel: A First-Principles QM/MM Molecular Dynamics Study [My Copy] Vol. 93, No. 7. (1 October 2007), pp. 2315-2324. by Denis Bucher, Leonardo Guidoni, Ursula Rothlisberger posted to qmmm potassium dft by moldyn_ich on 2009-09-04 14:00:23 as
	Polarization effects and charge transfer in the KcsA potassium channel [My Copy] Biophysical Chemistry, Vol. 124, No. 3. (01 December 2006), pp. 292-301. by D. Bucher, S. Raugei, L. Guidoni, et al.M. Dalperaro, U. Rothlisberger, P. Carloni, M. Klein posted to potassium dft by moldyn_ich on 2009-09-04 13:58:55 as
	Potassium permeation through the KcsA channel: a density functional study [My Copy] Biochimica et Biophysica Acta (BBA)/Biomembranes (June 2002), pp. 1-6. by L. Guidoni, P. Carloni posted to potassium dft by moldyn_ich on 2009-09-04 13:57:10 as
	A new all-round density functional based on spin states and S[sub N]2 barriers [My Copy] The Journal of Chemical Physics, Vol. 131, No. 9. (2009), 094103. by Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt posted to pbe functional dft barrier-heights by Gershom on 2009-09-03 19:53:44 as
	A density-functional-theory study of bacteriochlorophyll b [My Copy] Phys. Chem. Chem. Phys., Vol. 5, No. 19. (2003), pp. 4265-4271. by Dage Sundholm posted to tddft spectra dft bacteriochlorophyll by beloviedo on 2009-09-02 16:43:48 as
	Density functional theory calculations of the visible spectrum of chlorophyll a [My Copy] Chemical Physics Letters, Vol. 302, No. 5-6. (26 March 1999), pp. 480-484. by D. Sundholm posted to tddft spectra dft chlorophylls by beloviedo on 2009-09-02 16:39:56 as
	Application of Dispersion-Corrected Density Functional Theory [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 38. (24 September 2009), pp. 10321-10326. by Sten O. Nilsson Lill posted to empirical-dispersion-correction dispersion dft by Gershom on 2009-08-29 05:36:29 as along with 2 people mipa81 jeroenvandermynsbrugge

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