Tag abinitio [45 articles] Export

Recent papers classified by the tag abinitio.

	The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison [My Copy] The Journal of Chemical Physics, Vol. 131, No. 4. (2009), 044127. by Toon Verstraelen, Veronique Van Speybroeck, Michel Waroquier posted to population polarizable partitioning parameterization modeling longrange hardness forcefields esp electronegativity eem chargetransfer charges bondincrements abinitio by tovrstra on 2009-12-17 12:03:16 as
	Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe and FeTe: Electron Correlation and Covalency [My Copy] (19 Nov 2009) by Takashi Miyake, Kazuma Nakamura, Ryotaro Arita, Masatoshi Imada posted to pnictides chalcogenides abinitio by belen on 2009-11-20 14:52:25 as along with 2 people exafs_11 lenibascones
	New Superconducting RbFe2As2: A First-principles Investigation [My Copy] (12 Nov 2009) by M. Aftabuzzaman, A. K. M. A. Islam posted to pnictides abinitio 122 by belen on 2009-11-17 18:08:50 as along with 1 person lenibascones
	Antiphase magnetic boundaries in iron-based superconductors: A first-principle density-functional theory study [My Copy] (30 Oct 2009) by Z. P. Yin, W. E. Pickett posted to pnictides pickett antiphase-magnetic abinitio by belen on 2009-11-03 07:42:58 as along with 1 person lenibascones
	Electronic properties of novel 6K superconductor LiFeP [My Copy] (14 Oct 2009) by I. R. Shein, A. L. Ivanovskii posted to litio-compounds abinitio by belen on 2009-10-15 08:10:40 as along with 1 person lenibascones
	Orbital selective local moment formation in iron: first principle route to an effective model [My Copy] (12 Oct 2009) by A. A. Katanin, A. I. Poteryaev, A. V. Efremov, et al.A. O. Shorikov, S. L. Skornyakov, M. A. Korotin, V. I. Anisimov posted to iron anisimov abinitio by belen on 2009-10-13 11:59:26 as
	Orbital character variation of the Fermi surface and doping dependent changes of the dimensionality in BaFe2-xCoxAs2 from angle-resolved photoemission spectroscopy [My Copy] (1 Oct 2009) by S. Thirupathaiah, S. de Jong, R. Ovsyannikov, et al.H. A. Duerr, A. Varykhalov, R. Follath, Y. Huang, R. Huisman, M. S. Golden, Yu-Zhong Zhang, H. O. Jeschke, R. Valenti, A. Erb, A. Gloskovskii, J. Fink posted to pnictides orbital-character arpes abinitio by belen on 2009-10-02 08:13:51 as
	First-Principles Study for the Anisotropy of Iron-based Superconductors toward Power and Device Applications [My Copy] (1 Oct 2009) by Hiroki Nakamura, Masahiko Machida, Tomio Koyama, Noriaki Hamada posted to pnictides aplications abinitio by belen on 2009-10-02 08:10:07 as
	Is Sr2VO3FeAs a New Paradigm for Fe-based Superconductors? [My Copy] (28 Sep 2009) by I. I. Mazin posted to sr_2vo_3feas pnictides mazin abinitio by belen on 2009-09-29 10:27:51 as
	Anisotropic Magnetic Structure and Ferro-Orbital Order in Iron Pnictides [My Copy] (18 May 2009) by Chi-Cheng Lee, Wei-Guo Yin, Wei Ku posted to pnictides orbital-character abinitio by belen on 2009-09-22 14:06:33 as along with 1 person lenibascones
	Chalcogen-height dependent magnetic interactions and magnetic order switching in FeSe$_x$Te$_1-x$ [My Copy] (16 Sep 2009) by Chang-Youn Moon, Hyoung J. Choi posted to pnictides magnetic-moment chalcogenides abinitio by belen on 2009-09-17 08:42:10 as
	Electronic band structure, phonon spectrum, and elastic properties of LaOFeAs [My Copy] (16 Sep 2009) by M. Aftabuzzaman, A. K. M. A. Islam, S. H. Naqib posted to pnictides phonons abinitio by belen on 2009-09-17 08:39:01 as
	QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach [My Copy] Computer Physics Communications, Vol. 167, No. 2. (15 April 2005), pp. 103-128. by J. Vandevondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter posted to moleculardynamics modeling abinitio by tovrstra on 2009-09-15 13:33:57 as
	Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method [My Copy] The Journal of Chemical Physics, Vol. 131, No. 1. (2009), 014106. by Valéry Weber, Marcella Iannuzzi, Samuele Giani, Jürg Hutter, Reinout Declerck, Michel Waroquier posted to nmr modeling erp abinitio by tovrstra on 2009-09-15 13:21:36 as
	Classification of the electronic correlation strength in the Fe-pnictides: The case of the parent compound BaFe2As2 [My Copy] (17 Jun 2009) by S. L. Skornyakov, A. V. Efremov, N. A. Skorikov, et al.M. A. Korotin, Yu, V. I. Anisimov, A. V. Kozhevnikov, D. Vollhardt posted to abinitio bafe2as2 correlations by belen on 2009-06-18 11:33:57 as along with 1 person lenibascones
	Hamilton-Jacobi equation for the least-action/least-time dynamical path based on fast marching method [My Copy] The Journal of Chemical Physics, Vol. 121, No. 14. (2004), pp. 6667-6679. by Bijoy K. Dey, Marek R. Janicki, Paul W. Ayers posted to abinitio transitionstate by tovrstra on 2009-05-12 17:39:10 as
	Fast Marching Method for Calculating Reactive Trajectories for Chemical Reactions [My Copy] Journal of Mathematical Chemistry, Vol. 41, No. 1. (January 2007), pp. 1-25. by Bijoy Dey, Stuart Bothwell, Paul Ayers posted to abinitio transitionstate by tovrstra on 2009-05-12 17:37:55 as
	Computing the chemical reaction path with a ray-based fast marching technique for solving the Hamilton-Jacobi equation in a general coordinate system [My Copy] Journal of Mathematical Chemistry, Vol. 45, No. 4. (1 April 2009), pp. 981-1003. by Bijoy Dey, Paul Ayers posted to abinitio transitionstate by tovrstra on 2009-05-12 17:37:09 as
	Density functional study of BaNi$_2$As$_2$: Electronic structure, phonons and electron-phonon superconductivity [My Copy] (2 Sep 2008) by Alaska Subedi, David J. Singh posted to pnictides angle abinitio by belen on 2009-04-28 14:08:54 as along with 1 person nbrayali
	Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity [My Copy] (30 Jul 2008) by Alaska Subedi, Lijun Zhang, David J. Singh, Mao-Hua Du posted to pnictides parameters angle abinitio by belen on 2009-04-28 14:08:01 as
	Electronic structure and Fermi surface character of LaONiP from first principles [My Copy] (13 May 2008) by Wei-Bing Zhang, Xiao-Bing Xiao, Wei-Yang Yu, Na Wang, Bi-Yu Tang posted to parameters angle abinitio by belen on 2009-04-28 13:57:48 as
	Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon [My Copy] The Journal of Chemical Physics, Vol. 98, No. 2. (1993), pp. 1358-1371. by David E. Woon, Thom H. Dunning posted to abinitio basisset by tovrstra on 2009-04-15 15:13:37 as along with 1 person and 1 group mkowa Femtochemistry_LMU
	Note on an Approximation Treatment for Many-Electron Systems [My Copy] Physical Review, Vol. 46, No. 7. (1 October 1934), pp. 618-622. by Chr Møller, M. S. Plesset posted to abinitio posthf by tovrstra on 2009-04-15 15:07:43 as along with 2 people and 1 group Lombardo_7 arlam Chang group
	MP2 energy evaluation by direct methods [My Copy] Chemical Physics Letters, Vol. 153, No. 6. (30 December 1988), pp. 503-506. by M. Headgordon, J. Pople, M. Frisch posted to abinitio posthf by tovrstra on 2009-04-15 15:03:50 as
	Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Moller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors [My Copy] The Journal of Physical Chemistry, Vol. 100, No. 41. (1 January 1996), pp. 16502-16513. by Anthony P. Scott, Leo Radom posted to abinitio spectroscopy by tovrstra on 2009-03-27 15:47:54 as along with 2 people ucbcjbm kimikazu
	Global DFT-Based Reactivity Indicators: An Assessment of Theoretical Procedures in Zeolite Catalysis [My Copy] The Journal of Physical Chemistry C, Vol. 111, No. 7. (1 February 2007), pp. 3028-3037. by Karen Hemelsoet, David Lesthaeghe, Veronique Van Speybroeck, Michel Waroquier posted to abinitio zeolites by tovrstra on 2009-03-16 15:23:37 as
	Effect of Organic Templates on the Kinetics and Crystallization of Microporous Metal-Substituted Aluminophosphates [My Copy] The Journal of Physical Chemistry C, Vol. 111, No. 45. (1 November 2007), pp. 16951-16961. by Matthew G. O'Brien, Manuel Sanchez-Sanchez, Andrew M. Beale, Dewi W. Lewis, Gopinathan Sankar, Catlow posted to abinitio modeling synthesis zeolites by tovrstra on 2009-03-04 14:26:30 as
	Oligomerization and Cyclization Processes in the Nucleation of Microporous Silicas13 [My Copy] Angewandte Chemie International Edition, Vol. 44, No. 20. (2005), pp. 3082-3086. by Miguel J. Mora-Fonz, Richard, Dewi W. Lewis posted to abinitio synthesis templates zeolites by tovrstra on 2009-03-04 14:23:23 as
	Role of Water in Silica Oligomerization [My Copy] The Journal of Physical Chemistry C, Vol. 113, No. 7. (19 February 2009), pp. 2647-2652. by Thuat T. Trinh, Antonius P. Jansen, Rutger A. van Santen, Evert J. Meijer posted to abinitio dft silica synthesis zeolites by tovrstra on 2009-02-25 13:54:33 as
	Gene prediction in novel fungal genomes using an ab initio algorithm with unsupervised training. [My Copy] Genome research (29 August 2008) by Vardges Ter-Hovhannisyan, Alexandre Lomsadze, Yury O O. Chernoff, Mark Borodovsky posted to abinitio gene_prediction by orzenil on 2008-10-30 23:25:46 as along with 5 people and 1 group kiekyon jmartin49 GustavoLacerda stajich bcondon Mycology
	Thermodynamic properties of ionic liquids - A cluster approach [My Copy] Physical Chemistry Chemical Physics, Vol. 10, No. 29. (2008), pp. 4333-4339. by R. Ludwig posted to abinitio cluster ionic liquid thermodynamic rtil by majdula on 2008-09-03 12:54:17 as
	Computation of stripes in cuprates within the LDA+U method [My Copy] Physical Review B, Vol. 70, No. 17. (3 November 2004), 172501. by V. I. Anisimov, M. A. Korotin, A. S. Mylnikova, A. V. Kozhevnikov, Dm Korotin, J. Lorenzana posted to 2004 abinitio lorenzana quantum_world by SMC on 2008-03-08 10:47:36 as along with 1 person and 1 group lorenzana smc-infm
	Ab initio molecular dynamics simulation of liquid water and water--vapor interface [My Copy] The Journal of Chemical Physics, Vol. 115, No. 21. (2001), pp. 9815-9820. by Peter Vassilev, Christoph Hartnig, Marc T. M. Koper, Frédéric Frechard, Rutger A. van Santen posted to abinitio interface liquid-vapor simulations by ashaytan on 2008-02-07 17:23:06 as
	Molecular interactions in 1,3-dimethylimidazolium-bis(trifluromethanesulfonyl)imide ionic liquid [My Copy] Chemical Physics, Vol. 342, No. 1-3. (6 December 2007), pp. 245-252. by Nilesh R. Dhumal posted to abinitio hartreefock interactions ionic liquid molecular rtil by majdula on 2007-12-01 11:25:48 as
	First-principles perturbative computation of phonon properties of insulators in finite electric fields [My Copy] Physical Review B (Condensed Matter and Materials Physics), Vol. 74, No. 5. (2006) by Xinjie Wang, David Vanderbilt posted to solidstate physics phonon abinitio by t-nissie on 2007-01-25 18:30:34 as
	An Extended H[u-umlaut]ckel Theory. I. Hydrocarbons [My Copy] The Journal of Chemical Physics, Vol. 39, No. 6. (1963), pp. 1397-1412. by Roald Hoffmann posted to abinitio by tovrstra on 2006-06-11 08:29:22 as
	A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives [My Copy] The Journal of Chemical Physics, Vol. 111, No. 15. (1999), pp. 7010-7022. by Graeme Henkelman, Hannes Jonsson posted to abinitio transitionstate by tovrstra on 2006-04-24 13:33:24 as along with 3 people lutsko and_ped10 apulido
	Approximation of the Mulliken-type charges for the oxygen atoms of all-siliceous zeolites [My Copy] Chemical Physics Letters, Vol. 287, No. 1-2. (24 April 1998), pp. 169-177. by A. V. Larin, L. Leherte, D. P. Vercauteren posted to abinitio longrange partitioning zeolites by tovrstra on 2006-04-20 08:16:46 as
	Ab initio generalized valence force field for zeolite modelling. 1. Siliceous zeolites [My Copy] Chemical Physics, Vol. 202, No. 1. (1 January 1996), pp. 53-61. by Vladimir A. Ermoshin, Konstantin S. Smirnov, Daniel Bougeard posted to abinitio forcefields parametercorrelations parameterization zeolites by tovrstra on 2006-04-19 15:53:41 as
	Ab initio generalized valence force field for zeolite modelling 2. Aluminosilicates [My Copy] Chemical Physics, Vol. 209, No. 1. (1 September 1996), pp. 41-51. by Ermoshin, Konstantin S. Smirnov, Daniel Bougeard posted to abinitio forcefields zeolites by tovrstra on 2006-04-19 15:51:27 as
	Structures and potential energy surface of faujasitic zeolite/water [My Copy] Chemical Physics, Vol. 215, No. 1. (1 February 1997), pp. 77-87. by Jumras Limtrakul, Piti Treesukol, Christoph Ebner, Roland Sansone, Michael Probst posted to abinitio zeoliteguest zeolites by tovrstra on 2006-04-19 15:47:27 as
	Ab initio approach to the development of interatomic potentials for the shell model of silica polymorphs [My Copy] Chemical Physics Letters, Vol. 223, No. 1-2. (10 June 1994), pp. 46-53. by K. de Boer, A. P. J. Jansen, R. A. van Santen posted to abinitio forcefields parameterization silica by tovrstra on 2006-04-19 15:28:52 as
	Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry [My Copy] J. Phys. Chem. A, Vol. 108, No. 4. (29 January 2004), pp. 621-627. by G. A. Kaminski, H. A. Stern, B. J. Berne, R. A. Friesner posted to abinitio forcefields longrange polarizable by tovrstra on 2006-04-19 08:47:13 as
	In quest of an empirical potential for protein structure prediction. [My Copy] Current opinion in structural biology, Vol. 16, No. 2. (6 April 2006), pp. 166-171. by J. Skolnick posted to abinitio forcefield protein structure by BragilMassoud on 2006-03-12 15:00:19 as along with 4 people flbarroso krapnik nigham bilab
	Toward High-Resolution de Novo Structure Prediction for Small Proteins [My Copy] Science, Vol. 309, No. 5742. (16 September 2005), pp. 1868-1871. by Philip Bradley, Kira M. S. Misura, David Baker posted to abinitio protein structure by BragilMassoud on 2005-09-30 15:49:39 as along with 11 people and 4 groups ucbcjbm paddydu kgutwin ana barry thaliana jwm vavi marcius gbart thamelry structural_bioinformatics Bioinformatics BioinfoCIPF SGU-CIPF

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