Resultados para Density functionals*

Resultados para Density functionals* Mostrando 1 - 50 Resultados de 809 Laminas_Feed_Writer 2 (https://getlaminas.org) https://descubridor.academia.cl/EIT/Search?limit=50&lookfor=Density+functionals%2A&type=TX&lng=es 809 0 50 Investigación all-electron de la estructura electrónica de sulfuros de actínidos XS (X=Th, Pu). Sun, 01 Jan 2006 11:02:21 -0300 https://descubridor.academia.cl/EITRecord/43453612 https://descubridor.academia.cl/EITRecord/43453612 Anota, E. Chigo Artículo 2006 Anota, E. Chigo 0 ANÁLISIS ALL-ELECTRON DE LA ESTRUCTURA ELECTRÓNICA DEL ThO Y UO EN LA APROXIMACIÓN TB-LMTO-ASA. Sat, 01 Jan 2005 11:02:21 -0300 https://descubridor.academia.cl/EITRecord/43453656 https://descubridor.academia.cl/EITRecord/43453656 Anota, E. Chigo Artículo 2005 Anota, E. Chigo 0 Experimentally-Based Recommendations of Density Functionals for Predicting Properties in Mechanically Interlocked Molecules. Sat, 01 Jan 0011 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/35398420 https://descubridor.academia.cl/EITRecord/35398420 Benitez, Diego Artículo 2008-11-12 Benitez, Diego 0 Study of the Geometric Structures, Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters. Tue, 01 Jan 2019 11:02:21 -0300 https://descubridor.academia.cl/EITRecord/144332083 https://descubridor.academia.cl/EITRecord/144332083 Ai-Jie Mao Artículo 2019-02-01 Ai-Jie Mao 0 THE COMPUTATIONAL CONTENT OF INTRINSIC DENSITY. Mon, 01 Jan 2018 11:02:21 -0300 https://descubridor.academia.cl/EITRecord/131027271 https://descubridor.academia.cl/EITRecord/131027271 ASTOR, ERIC P. Artículo 2018-06-01 ASTOR, ERIC P. 0 An alternative method for obtaining distributions of submicrometric particles: analysis using virtual samples. Fri, 01 Jan 2010 11:02:21 -0300 https://descubridor.academia.cl/EITRecord/74295313 https://descubridor.academia.cl/EITRecord/74295313 Augier, A.G. Artículo 2010 Augier, A.G. 0 DENSITY-1-BOUNDING AND QUASIMINIMALITY IN THE GENERIC DEGREES. Sun, 01 Jan 2017 11:02:21 -0300 https://descubridor.academia.cl/EITRecord/125072215 https://descubridor.academia.cl/EITRecord/125072215 CHOLAK, PETER Artículo 2017-09-01 CHOLAK, PETER 0 Regioselective Atomic Layer Deposition in Metal-Organic Frameworks Directed by Dispersion Interactions. Fri, 01 Jan 0010 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/119357004 https://descubridor.academia.cl/EITRecord/119357004 Gallington, Leighanne C. Artículo 2016-10-19 Gallington, Leighanne C. 0 Successful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional Theory. Tue, 01 Jan 0008 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/26549189 https://descubridor.academia.cl/EITRecord/26549189 Yun Wang Artículo 2007-08-29 Yun Wang 0 Coupled Cluster and Density Functional Theory Studies of the Vibrational Contribution to the Optical Rotation of (S)-Propylene Oxide. Mon, 01 Jan 0001 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/20217835 https://descubridor.academia.cl/EITRecord/20217835 Jacob Kongsted Artículo 2006-01-25 Jacob Kongsted 0 Doping of Polyaniline by Acid-Base Chemistry: Density Functional Calculations with Periodic Boundary Conditions. Tue, 01 Jan 0008 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/18026734 https://descubridor.academia.cl/EITRecord/18026734 Varela-Álvarez, Adrián Artículo 2005-08-17 Varela-Álvarez, Adrián 0 Tuning Conductance in π-σ-π Single-Molecule Wires. Sun, 01 Jan 0006 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/116707336 https://descubridor.academia.cl/EITRecord/116707336 Su, Timothy A. Artículo 2016-06-22 Su, Timothy A. 0 Structural Transitions of the Metal-Oxide Nodes within Metal-Organic Frameworks: On the Local Structures of NU-1000 and UiO-66. Wed, 01 Jan 0003 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/114700239 https://descubridor.academia.cl/EITRecord/114700239 Platero-Prats, Ana E. Artículo 2016-03-30 Platero-Prats, Ana E. 0 Chiral Propargylic Cations as Intermediates in S1-Type Reactions: Substitution Pattern, Nuclear Magnetic Resonance Studies, and Origin of the Diastereoselectivity. Tue, 01 Jan 0002 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/94872797 https://descubridor.academia.cl/EITRecord/94872797 Nitsch, Dominik Artículo 2014-02-19 Nitsch, Dominik 0 Self-Association and Nitroaromatic-Induced Deaggregation of Pyrene Substituted Pyridine Amides. Mon, 01 Jan 0001 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/93882953 https://descubridor.academia.cl/EITRecord/93882953 Sung Kuk Kim Artículo 2014-01-08 Sung Kuk Kim 0 A Theoretical Investigation on the Mechanism and Stereochemical Course of the Addition of (E)-2-Butenyltrimethylsilane to Acetaldehyde by Electrophilic and Nucleophilic Activation. Wed, 01 Jan 0003 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/87107901 https://descubridor.academia.cl/EITRecord/87107901 Wolf, Larry M. Artículo 2013-03-27 Wolf, Larry M. 0 Isolation of a Mixed Valence Diiron Hydride: Evidence for a Spectator Hydride in Hydrogen Evolution Catalysis. Wed, 01 Jan 0003 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/86880150 https://descubridor.academia.cl/EITRecord/86880150 Wenguang Wang Artículo 2013-03-06 Wenguang Wang 0 Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of TiC and TiCX (X = F, OH) Monolayer. Fri, 01 Jan 0010 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/82677152 https://descubridor.academia.cl/EITRecord/82677152 Qing Tang Artículo 2012-10-10 Qing Tang 0 Sulfur K-edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory of Dithiophosphinate Extractants: Minor Actinide Selectivity and Electronic Structure Correlations. Thu, 01 Jan 0009 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/79924200 https://descubridor.academia.cl/EITRecord/79924200 Daly, Scott R. Artículo 2012-09-05 Daly, Scott R. 0 Photo-induced Charge Separation across the Graphene–TiO Interface Is Faster than Energy Losses: A Time-Domain ab Initio Analysis. Tue, 01 Jan 0008 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/80073573 https://descubridor.academia.cl/EITRecord/80073573 Run Long Artículo 2012-08-29 Run Long 0 Electronic Structure of an [FeFe] Hydrogenase Model Complex in Solution Revealed by X-ray Absorption Spectroscopy Using Narrow-Band Emission Detection. Tue, 01 Jan 0008 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/80073561 https://descubridor.academia.cl/EITRecord/80073561 Leidel, Nils Artículo 2012-08-29 Leidel, Nils 0 Mechanism and Stereoselectivity of a Dual Amino-Catalyzed Robinson Annulation: Rare Duumvirate Stereocontrol. Tue, 01 Jan 0008 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/79469116 https://descubridor.academia.cl/EITRecord/79469116 Pierce, Matthew D. Artículo 2012-08-22 Pierce, Matthew D. 0 Increasing the Band Gap of Iron Pyrite by Alloying with Oxygen. Tue, 01 Jan 0008 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/79335886 https://descubridor.academia.cl/EITRecord/79335886 Jun Hu Artículo 2012-08-15 Jun Hu 0 Artificial Construction of the Layered Ruddlesden-Popper Manganite LaSrMnO by Reflection High Energy Electron Diffraction Monitored Pulsed Laser Deposition. Sat, 01 Jan 0005 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/75333090 https://descubridor.academia.cl/EITRecord/75333090 Palgrave, Robert G. Artículo 2012-05-09 Palgrave, Robert G. 0 Dispersion Energy Enforced Dimerization of a Cyclic Disilylated Plumbylene. Thu, 01 Jan 0004 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/75187937 https://descubridor.academia.cl/EITRecord/75187937 Arp, Henning Artículo 2012-04-11 Arp, Henning 0 CO Oxidation Mechanism on CeO-Supported Au Nanoparticles. Mon, 01 Jan 0001 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/71498657 https://descubridor.academia.cl/EITRecord/71498657 Hyun You Kim Artículo 2012-01-25 Hyun You Kim 0 Lithium Peroxide Surfaces Are Metallic, While Lithium Oxide Surfaces Are Not. Mon, 01 Jan 0001 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/70786123 https://descubridor.academia.cl/EITRecord/70786123 Radin, Maxwell D. Artículo 2012-01-18 Radin, Maxwell D. 0 Topological and Electronic Influences on Magnetic Exchange Coupling in Fe(III) Ethynylbenzene Dendritic Building Blocks. Sun, 01 Jan 0012 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/70199411 https://descubridor.academia.cl/EITRecord/70199411 Hoffert, Wesley A. Artículo 2011-12-28 Hoffert, Wesley A. 0 Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units. Sat, 01 Jan 0011 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/67653422 https://descubridor.academia.cl/EITRecord/67653422 Rissner, Ferdinand Artículo 2011-11-23 Rissner, Ferdinand 0 Simultaneous Bridge-Localized and Mixed-Valence Character in Diruthenium Radical Cations Featuring Diethynylaromatic Bridging Ligands. Sat, 01 Jan 0011 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/67615594 https://descubridor.academia.cl/EITRecord/67615594 Fox, Mark A. Artículo 2011-11-16 Fox, Mark A. 0 Chain-Branching Control of the Atomic Structure of Alkanethiol-Based Gold-Sulfur Interfaces. Thu, 01 Jan 0009 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/66649993 https://descubridor.academia.cl/EITRecord/66649993 Yun Wang Artículo 2011-09-28 Yun Wang 0 Mechanism of Cobalt(II) Porphyrin-Catalyzed C--H Amination with Organic Azides: Radical Nature and H-Atom Abstraction Ability of the Key Cobalt(III)-Nitrene Intermediates. Tue, 01 Jan 0008 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/64445531 https://descubridor.academia.cl/EITRecord/64445531 Lyaskovskyy, Volodymyr Artículo 2011-08-10 Lyaskovskyy, Volodymyr 0 Mechanisms of the Thermal Cyclotrimerizations of Fluoro- and Chloroacetylenes: Density Functional Theory Investigation and Intermediate Trapping Experiments. Mon, 01 Jan 0007 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/63698834 https://descubridor.academia.cl/EITRecord/63698834 Zhong-Ke Yao Artículo 2011-07-20 Zhong-Ke Yao 0 Extended Two-Dimensional Metal-Organic Frameworks Based on Thiolate--Copper Coordination Bonds. Sat, 01 Jan 0005 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/61820398 https://descubridor.academia.cl/EITRecord/61820398 Walch, Hermann Artículo 2011-05-25 Walch, Hermann 0 Calculation of Raman Optical Activity Spectra of Methyl-β-D-Glucose Incorporating a Full Molecular Dynamics Simulation of Hydration Effects. Thu, 01 Jan 0004 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/62807850 https://descubridor.academia.cl/EITRecord/62807850 Cheeseman, James R. Artículo 2011-04-06 Cheeseman, James R. 0 Reaction Pathway of Methylenation of Carbonyl Compounds with Bis(iodozincio)methane. Sun, 01 Jan 0012 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/56659037 https://descubridor.academia.cl/EITRecord/56659037 Sada, Mutsumi Artículo 2010-12-15 Sada, Mutsumi 0 Density Functional Theory Calculations on the Mononuclear Non-Heme Iron Active Site of Hmd Hydrogenase: Role of the Internal Ligands in Tuning External Ligand Binding and Driving H Heterolysis. Fri, 01 Jan 0010 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/54360202 https://descubridor.academia.cl/EITRecord/54360202 Dey, Abhishek Artículo 2010-10-06 Dey, Abhishek 0 Tunability in Polyatomic Molecule Diffusion through Tunneling versus Pacing. Fri, 01 Jan 0010 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/54360146 https://descubridor.academia.cl/EITRecord/54360146 Cheng, Zhihai Bibliografía 2010-10-06 Cheng, Zhihai 0 NMR and DFT Investigation of Heme Ruffling: Functional Implications for Cytochrome c. Mon, 01 Jan 0007 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/52462940 https://descubridor.academia.cl/EITRecord/52462940 Liptak, Matthew D. Artículo 2010-07-21 Liptak, Matthew D. 0 Hydrogen Generation from Alcohols Catalyzed by Ruthenium —Triphenyiphosphine Complexes: Multiple Reaction Pathways. Sun, 01 Jan 0006 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/51796640 https://descubridor.academia.cl/EITRecord/51796640 Sieffert, Nicolas Artículo 2010-06-16 Sieffert, Nicolas 0 Solid-State O NMR and Computational Studies of C-Nitrosoarene Compounds. Thu, 01 Jan 0004 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/50249925 https://descubridor.academia.cl/EITRecord/50249925 Gang Wu Artículo 2010-04-14 Gang Wu 0 DFT-NMR Investigation and V 3QMAS Experiments for Probing Surface OH Ligands and the Hydrogen-Bond Network in a Polyoxovanadate Cluster: The Case of Cs[HVO]·4HO. Thu, 01 Jan 0004 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/49755392 https://descubridor.academia.cl/EITRecord/49755392 Truflandier, Lionel A. Artículo 2010-04-07 Truflandier, Lionel A. 0 Probing the Solvent Shell with Pt Chemical Shifts: Density Functional Theory Molecular Dynamics Study of Pt and Pt Anionic Complexes in Aqueous Solution. Wed, 01 Jan 0003 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/48808416 https://descubridor.academia.cl/EITRecord/48808416 Truflandier, Lionel A. Artículo 2010-03-17 Truflandier, Lionel A. 0 Characterization of Radicals Formed Following Enzymatic Reduction of 3-Substituted Analogues of the Hypoxia-Selective Cytotoxi n 3-Amino-1,2,4-Benzotriazine 1,4-Dioxide (Tirapazamine). Wed, 01 Jan 0003 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/48616526 https://descubridor.academia.cl/EITRecord/48616526 Shinde, Sujata S. Artículo 2010-03-03 Shinde, Sujata S. 0 Unusual Relaxation Pathway from the Two-Photon Excited First Singlet State of Carotenoids. Tue, 01 Jan 0002 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/48616431 https://descubridor.academia.cl/EITRecord/48616431 Pang, Yoonsoo Artículo 2010-02-24 Pang, Yoonsoo 0 Nature of Bonding in Complexes Containing "Supershort" Metal—Metal Bonds. Raman and Theoretical Study of M(dmp) [M = Cr (Natural Abundance Cr, Cr, and Cr) and Mo; dmp = 2,6-Dimethoxyphenyl]. Tue, 01 Jan 0002 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/48404877 https://descubridor.academia.cl/EITRecord/48404877 Da Re, Ryan E. Artículo 2010-02-17 Da Re, Ryan E. 0 Origin of Intense Chiroptical Effects in Undecagold Subnanometer Particles. Tue, 01 Jan 0002 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/48141285 https://descubridor.academia.cl/EITRecord/48141285 Provorse, Makenzie R. Artículo 2010-02-03 Provorse, Makenzie R. 0 Mechanism of Water Splitting and Oxygen—Oxygen Bond Formation by a Mononuclear Ruthenium Complex. Mon, 01 Jan 0001 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/48230201 https://descubridor.academia.cl/EITRecord/48230201 Xinzheng Yang Artículo 2010-01-13 Xinzheng Yang 0 Electronic and Magnetic Properties of Partially Open Carbon Nanotubes. Sun, 01 Jan 0012 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/47271104 https://descubridor.academia.cl/EITRecord/47271104 Huang, Bing Artículo 2009-12-16 Huang, Bing 0 First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity. Fri, 01 Jan 0010 11:02:21 -0442 https://descubridor.academia.cl/EITRecord/44750084 https://descubridor.academia.cl/EITRecord/44750084 Kulik, Heather J. Artículo 2009-10-14 Kulik, Heather J. 0