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Ключевое слово dft [192 articles]

Recent papers classified by the tag dft.
  • First-principles Wannier functions and effective lattice fermion models for narrow-band compounds
    Physical Review B (Condensed Matter and Materials Physics), Vol. 73, No. 15. (2006)
    by IV Solovyev
    posted to dft downfolding by yo on 2006-08-17 15:29:37 as *
  • Lattice distortion and magnetism of 3d-t[sub 2g] perovskite oxides
    Physical Review B (Condensed Matter and Materials Physics), Vol. 74, No. 5. (2006)
    by IV Solovyev
    posted to dft downfolding yvo3 by yo on 2006-08-17 10:50:07 as read
  • Anisotropic optical conductivities due to spin and orbital ordering in LaVO[sub 3] and YVO[sub 3]: First-principles studies
    Physical Review B (Condensed Matter and Materials Physics), Vol. 67, No. 3. (2003)
    by Zhong Fang, Naoto Nagaosa, Kiyoyuki Terakura
    posted to dft yvo3 by yo on 2006-11-27 07:27:31 as read
  • Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects
    Physical Review B (Condensed Matter and Materials Physics), Vol. 74, No. 12. (2006)
    by Enrique R Batista, Jochen Heyd, Richard G Hennig, Blas P Uberuaga, Richard L Martin, Gustavo E Scuseria, CJ Umrigar, John W Wilkins
    posted to beta-tin defect dft diamond dmc hybrid_functional interstitial pressure_transition qmc si solid by wparker on 2008-07-29 20:54:55 as read along with 1 group Quantum Monte Carlo
  • First-principles study of nucleation, growth, and interface structure of Fe/GaAs
    Physical Review B, Vol. 65, No. 20. (22 May 2002), 205422.
    by Steven C Erwin, Sung-Hoon Lee, Matthias Scheffler
    posted to dft fe gaas pes by vozny on 2006-11-08 17:14:46 as **
  • Binding to gold(0): Accurate computational methods with application to AuNH[sub 3]
    The Journal of Chemical Physics, Vol. 116, No. 23. (2002), pp. 10277-10286.
    by Nicholas A Lambropoulos, Jeffrey R Reimers, Noel S Hush
    posted to au basis bsse dft gaussian plane-waves slater by vozny on 2006-12-15 18:47:27 as *****
  • Structure, Bonding Nature, and Binding Energy of Alkanethiolate on As-Rich GaAs (001) Surface: A Density Functional Theory Study
    J. Phys. Chem. B, Vol. 110, No. 46. (4 November 2006)
    by O Voznyy, JJ Dubowski
    posted to 001 ab-initio density-functional dft first-principles gaas siesta thiol thiols by vozny on 2006-12-04 15:29:44 as read
  • Origin of electron accumulation at wurtzite InN surfaces
    Physical Review B (Condensed Matter and Materials Physics), Vol. 69, No. 20. (2004)
    by I Mahboob, TD Veal, LFJ Piper, CF Mcconville, Hai Lu, WJ Schaff, J Furthmuller, F Bechstedt
    posted to ab-initio dft inn surface wurtzite by vozny on 2006-12-04 15:56:00 as **
  • Adsorption of Benzene on Copper, Silver, and Gold Surfaces
    J. Chem. Theory Comput., Vol. 2, No. 4. (11 July 2006), pp. 1093-1105.
    by A Bilic, JR Reimers, NS Hush, RC Hoft, MJ Ford
    posted to ag au benzene cu dft gold physisorption siesta by vozny on 2006-12-14 18:20:54 as *****
  • First-principles calculations of molecular- and atomic-hydrogen reactions on As-terminated GaAs(100) surfaces
    Physical Review B, Vol. 46, No. 11. (1992), 6915.
    by Yoshiyuki Miyamoto, Shinji Nonoyama
    posted to 001 desorption dft electron-counting gaas h by vozny on 2006-11-15 15:48:52 as *****
  • Theoretical study of the GaAs(110)-(1x1)-H2S surface
    Surface Science, Vol. 402-404 (15 May 1998), pp. 658-662.
    by M Cakmak, GP Srivastava
    posted to dft gaas h2s passivation surface by vozny on 2006-12-28 20:40:14 as ***
  • Control of the Stability, Electron-Transfer Kinetics, and pH-Dependent Energetics of Si/H<sub>2</sub>O Interfaces through Methyl Termination of Si(111) Surfaces
    J. Phys. Chem. B, Vol. 110, No. 45. (16 November 2006), pp. 22291-22294.
    by TW Hamann, NS Lewis
    posted to band-bending dft methyl si by vozny on 2006-11-13 19:56:16 as ****
  • Adsorption Kinetics of Hydrogen Sulfide and Thiols on GaAs (001) Surfaces in a Vacuum
    J. Phys. Chem. C (20 February 2008)
    by O Voznyy, JJ Dubowski
    posted to ab-initio adsorption chemisorption desorption dft dynamics energetics energy first-principles gaas h2 h2s kinetics physisorption reconstruction siesta thiol by vozny on 2008-02-22 20:08:32 as read
  • Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory
    Computer Physics Communications, Vol. 167, No. 3. (1 May 2005), pp. 151-164.
    by Fuyuki Shimojo, Rajiv K Kalia, Aiichiro Nakano, Priya Vashishta
    posted to dft hpc md by voronov on 2008-03-11 18:52:02 as ** along with 1 person OndrejMarsalek
  • Parallel implementation of Hartree–Fock and density functional theory analytical second derivatives
    Molecular Physics, Vol. 102, No. 23. (2004), pp. 2475-2484.
    by Jon Baker, Krzysztof Wolinski, Massimo Malagoli, Peter Pulay
    posted to dft hpc by voronov on 2008-03-11 19:14:36 as **
  • notes Computational Chemistry: Reviews of Current Trends (Computational Chemistry, Reviews of Current Trends, Volume 7)
    (01 September 2002)
    by Jerzy Leszczynski
    posted to dft dna hpc md by voronov on 2008-03-11 19:12:00 as **
  • A density-functional study of the intermolecular interactions of benzene
    The Journal of Chemical Physics, Vol. 105, No. 19. (1996), pp. 8684-8689.
    by Evert J Meijer, Michiel Sprik
    posted to dft dispersion by tovrstra on 2006-04-19 08:27:21 as **
  • ReaxFF_SiO Reactive Force Field for Silicon and Silicon Oxide Systems
    J. Phys. Chem. A, Vol. 107, No. 19. (15 May 2003), pp. 3803-3811.
    by ACT van Duin, A Strachan, S Stewman, Q Zhang, X Xu, WA Goddard
    posted to chargetransfer dft forcefields zeolites by tovrstra on 2006-04-20 09:35:31 as ** along with 1 person and_ped10
  • Optimization of effective atom centered potentials for london dispersion forces in density functional theory.
    Phys Rev Lett, Vol. 93, No. 15. (8 October 2004)
    by OA von Lilienfeld, I Tavernelli, U Rothlisberger, D Sebastiani
    posted to dft dispersion pseudopotentials by tovrstra on 2006-04-19 08:23:26 as **
  • Some estimates of the surface tension of curved surfaces using density functional theory
    The Journal of Chemical Physics, Vol. 124, No. 14. (2006)
    by Jonathan C Barrett
    posted to density-functional-theory dft surface-tension by torikai on 2006-04-15 05:27:07 as **
  • Smectic-A ordering at a liquid-vapor interface
    Physical Review A, Vol. 46, No. 12. (15 December 1992), 7700.
    by L Mederos, DE Sullivan
    posted to density-functional-theory dft interface order smectic-a spherical-harmonic-expansion surface surface-order-enhancement wetting by torikai on 2007-07-11 07:38:58 as **
  • Density functional approximation for hard-body liquid crystals
    The Journal of Chemical Physics, Vol. 91, No. 1. (1989), pp. 517-527.
    by AM Somoza, P Tarazona
    posted to density-functional-theory dft liquid-crystal smectic spherocylinder by torikai on 2006-03-28 10:19:37 as ***
  • Surface-enhanced ordering and layer-thinning transitions in freely suspended smectic-A films
    Physical Review E, Vol. 55, No. 2. (February 1997), 2030.
    by Y Martínez-Ratón, AM Somoza, L Mederos, DE Sullivan
    posted to density-functional-theory dft film free-standing free-surface hard-sphere interface interface-phenomena layer-thinning liquid-crystal liquid-theory nematic order orientation smectic-a spherical-harmonic-expansion surface surface-order-enhancement yukawa-potential by torikai on 2007-07-16 06:53:33 as read
  • Structure and freezing of a fluid of long elongated molecules
    Journal of Physics: Condensed Matter, Vol. 16, No. 10. (2004), pp. 1695-1705.
    by Pankaj Mishra, Jokhan Ram, Yashwant Singh
    posted to density-functional-theory dft gay-berne liquid-crystal nematic smectic by torikai on 2006-08-01 10:16:01 as read
  • Pair Correlation Functions in Nematics: Free-Energy Functional and Isotropic-Nematic Transition
    Physical Review Letters, Vol. 97, No. 17. (2006)
    by Pankaj Mishra, Yashwant Singh
    posted to liquid-crystal nematic ornstein-zernike-equation py-equation density-functional-theory dft pair-correlation-function by torikai on 2007-05-15 08:45:40 as read
  • On the original proof by reductio ad absurdum of the Hohenberg-Kohn theorem for many-electron Coulomb systems
    International Journal of Quantum Chemistry, Vol. 103, No. 6. (22 March 2005), pp. 818-823.
    by Eugene S Kryachko
    posted to dft by thakkar on 2005-05-23 22:36:33 as ***
  • Sources of Error in DFT Computations of C&bond;C Bond Formation Thermochemistries: pirarrsigma Transformations and Error Cancellation by DFT Methods13
    Angewandte Chemie International Edition, Vol. 47, No. 40. (2008), pp. 7746-7749.
    by Susan n, Fernando r, Kendall n
    posted to dielsalderreactionsynthesis dft by sschurer on 2008-09-25 15:45:27 as **
  • Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels: AM1/DFT electronic structure investigations and QSAR studies
    Computational Biology and Chemistry, Vol. 32, No. 2. (April 2008), pp. 88-101.
    by Malakhat A Turabekova, Bakhtiyor F Rasulev, Mikhail G Levkovich, Nasrulla D Abdullaev, Jerzy Leszczynski
    posted to alkaloids antiarrhytmic dft homo lumo qsar quantum-chemical quantum-mechanical toxicity by skydream on 2008-04-30 16:57:34 as read
  • Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
    The Journal of Chemical Physics, Vol. 123, No. 6. (2005)
    by John P Perdew, Adrienn Ruzsinszky, Jianmin Tao, Viktor N Staroverov, Gustavo E Scuseria, Gábor I Csonka
    posted to dft by rexgodby on 2007-09-14 23:27:52 as ***
  • Variational QMC study of a hydrogen atom in jellium with comparison to LSDA and self-interaction corrected LSDA solutions
    Physical Review B (Condensed Matter and Materials Physics), Vol. 76, No. 11. (2007)
    by Andrew I Duff, James F Annett
    posted to dft self-interaction by rexgodby on 2007-10-06 14:02:44 as **
  • Generating FPGA-Accelerated DFT Libraries
    Field-Programmable Custom Computing Machines, 2007. FCCM 2007. 15th Annual IEEE Symposium on (2007), pp. 173-184.
    by Paolo D'Alberto, Peter A Milder, Aliaksei Sandryhaila, Franz Franchetti, James C Hoe, Jose M Moura, Markus Puschel, Jeremy R Johnson
    posted to dft fccm fccm2007 floating-point fpga fpga-application by reactgary on 2007-10-11 16:32:43 as **
  • Importance of accurate charges in molecular docking: Quantum mechanical/molecular mechanical (QM/MM) approach
    Journal of Computational Chemistry, Vol. 26, No. 9. (2005), pp. 915-931.
    by Art E Cho, Victor Guallar, Bruce J Berne, Richard Friesner
    posted to dft docking lead-optimization protein qmmm by qaiser_fatmi on 2008-08-16 22:45:34 as ** along with 1 person and 1 group boris_aguilar group
  • Modeling Elasticity in Crystal Growth
    Physical Review Letters, Vol. 88, No. 24. (4 June 2002), 245701.
    by KR Elder, Mark Katakowski, Mikko Haataja, Martin Grant
    posted to dft pfc by ptupper on 2007-09-07 19:10:40 as ** along with 1 person softsimu
  • Efficient Similarity Search In Sequence Databases
    (1993), pp. 69-84.
    by Rakesh Agrawal, Christos Faloutsos, Arun N Swami
    edited by D Lomet
    posted to db dft by pool007 on 2006-04-26 17:36:47 as read along with 3 people dimatura burtonwu bluestan
  • Optical mapping of ventricular defibrillation in isolated swine right ventricles: demonstration of a postshock isoelectric window after near-threshold defibrillation shocks.
    Circulation, Vol. 104, No. 2. (10 July 2001), pp. 227-233.
    by NC Wang, MH Lee, T Ohara, Y Okuyama, GA Fishbein, SF Lin, HS Karagueuzian, PS Chen
    posted to dft mapping optical by plank on 2008-04-18 16:46:52 as **
  • Existence of density functionals for excited states and resonances
    Physics Letters B, Vol. 652, No. 2-3. (23 August 2007), pp. 69-72.
    by BG Giraud, K Kato, A Ohnishi, SMA Rombouts
    posted to dft mypubs by nafets on 2007-12-07 13:16:21 as read
  • A Unitary Fermi Supersolid: The Larkin-Ovchinnikov Phase
    (21 Apr 2008)
    by Aurel Bulgac, Michael M Forbes
    posted to dft loff by nafets on 2008-08-14 15:46:30 as **
  • Effect of Structural Parameters on the Polarizabilities of Methanol Clusters: A Hirshfeld Study
    J. Chem. Theory Comput. (9 February 2008)
    by A Krishtal, P Senet, C Vanalsenoy
    posted to dft polarization by middledomain on 2008-02-09 14:54:44 as **
  • Toward accurate relative energy predictions of the bioactive conformation of drugs
    Journal of Computational Chemistry, Vol. 9999, No. 9999. (2008), NA.
    by Keith T Butler, Javier F Luque, Xavier Barril
    posted to conformation dft by middledomain on 2008-08-19 14:56:15 as **
  • Accurate description of van der Waals complexes by density functional theory including empirical corrections
    Journal of Computational Chemistry, Vol. 25, No. 12. (2004), pp. 1463-1473.
    by Stefan Grimme
    posted to dft litpres vdw by middledomain on 2008-01-18 13:22:53 as ** along with 1 person apulido
  • Computational Electrochemistry of Ruthenium Anticancer Agents. Unprecedented Benchmarking of Implicit Solvation Methods
    J. Chem. Theory Comput. (2 February 2008)
    by I Chiorescu, DV Deubel, VB Arion, BK Keppler
    posted to anticancer dft solvation by middledomain on 2008-02-02 10:27:16 as **
  • Quantum Chemical Quantification of Weakly Polar Interaction Energies in the TC5b Miniprotein
    J. Phys. Chem. B (28 February 2008)
    by MPD Hatfield, NY Palermo, J Csontos, RF Murphy, S Lovas
    posted to dft polar_interactions protein by middledomain on 2008-02-28 12:06:26 as **
  • Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids
    Journal of Computational Chemistry, Vol. 9999, No. 9999. (2008), NA.
    by Wenbo Yu, Lei Liang, Zijing Lin, Sanliang Ling, Maciej Haranczyk, Maciej Gutowski
    posted to amino_acid comparison dft by middledomain on 2008-08-19 14:16:28 as **
  • Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules
    J. Chem. Theory Comput. (24 January 2008)
    by J Tirado-Rives, WL Jorgensen
    posted to dft by middledomain on 2008-01-24 11:46:04 as ** along with 2 people daevans szormil
  • Energetics of Infinite Homopolypeptide Chains: A New Look at Commonly Used Force Fields
    J. Phys. Chem. B (14 May 2008)
    by Evgeni Penev, Joel Ireta, Joan-Emma Shea
    posted to amber ameoba charmm comparison dft force_field opls by middledomain on 2008-05-14 09:46:35 as **
  • A New Scale of Electronegativity Based on Electrophilicity Index
    J. Phys. Chem. A (11 March 2008)
    by S Noorizadeh, E Shakerzadeh
    posted to dft electronegativity electrophilicity by middledomain on 2008-03-11 10:45:31 as **
  • The Polarizability of Point-Polarizable Water Models: Density Functional Theory/Molecular Mechanics Results
    J. Phys. Chem. B (17 January 2008)
    by B Schropp, P Tavan
    posted to dft mm water polarization by middledomain on 2008-01-17 11:12:42 as **
  • Tight-binding models and density-functional theory
    Physical Review B, Vol. 39, No. 17. (15 June 1989), 12520.
    by Foulkes, Roger Haydock
    posted to binding density dft functional tight by maurengo on 2007-05-10 07:05:33 as ** along with 1 person and 1 group andrewwall Mauro
  • Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem
    Physical Review Letters, Vol. 101, No. 4. (2008)
    by Audrius Alkauskas, Peter Broqvist, Alfredo Pasquarello
    posted to dft doping by maurengo on 2008-08-13 03:24:09 as **
  • Quantization-Based Data Hiding Robust to Linear-Time-Invariant Filtering
    IEEE Transactions on Information Forensics and Security, Vol. 3, No. 2. (June 2008), pp. 137-152.
    by Fernando Pérez-González, Carlos Mosquera
    posted to data dft discrete dither filtering fourier hiding modulation spreading transform windowing by masaakif on 2008-06-16 07:10:14 as **
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