Resultados de búsqueda - Density functionals*

Investigación all-electron de la estructura electrónica de sulfuros de actínidos XS (X=Th, Pu). por Anota, E. Chigo, Silva, J. F. Rivas

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ANÁLISIS ALL-ELECTRON DE LA ESTRUCTURA ELECTRÓNICA DEL ThO Y UO EN LA APROXIMACIÓN TB-LMTO-ASA. por Anota, E. Chigo, Silva, J. F. Rivas

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Experimentally-Based Recommendations of Density Functionals for Predicting Properties in Mechanically Interlocked Molecules. por Benitez, Diego, Tkatchouk, Ekaterina, Yoon, Il, Stoddart, J. Fraser, Goddard III, William A.

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Study of the Geometric Structures, Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters. por Ai-Jie Mao, Xiao-Yu Kuang, Hao Cheng, Li-Huan Zhang, Xiao-Rong Cheng

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THE COMPUTATIONAL CONTENT OF INTRINSIC DENSITY. por ASTOR, ERIC P.

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An alternative method for obtaining distributions of submicrometric particles: analysis using virtual samples. por Augier, A.G., Rivero, D.

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DENSITY-1-BOUNDING AND QUASIMINIMALITY IN THE GENERIC DEGREES. por CHOLAK, PETER, IGUSA, GREGORY

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Regioselective Atomic Layer Deposition in Metal-Organic Frameworks Directed by Dispersion Interactions. por Gallington, Leighanne C., In Soo Kim, Wei-Guang Liu, Yakovenko, Andrey A., Platero-Prats, Ana E., Zhanyong Li, Wang, Timothy C., Hupp, Joseph T., Farha, Omar K., Truhlar, Donald G., Martinson, Alex B. F., Chapman, Karena W.

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Successful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional Theory. por Yun Wang, De Gironcoli, Stefano, Hush, Noel S., Reimers, Jeffrey R.

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Coupled Cluster and Density Functional Theory Studies of the Vibrational Contribution to the Optical Rotation of (S)-Propylene Oxide. por Jacob Kongsted, Thomas Bondo Pedersen, Lasse Jensen, Aage E. Hansen, Kurt V. Mikkeisen

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Doping of Polyaniline by Acid-Base Chemistry: Density Functional Calculations with Periodic Boundary Conditions. por Varela-Álvarez, Adrián, Sordo, José A., Scuseria, Gustavo E.

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Tuning Conductance in π-σ-π Single-Molecule Wires. por Su, Timothy A., Li, Haixing, Klausen, Rebekka S., Widawsky, Jonathan R., Batra, Arunabh, Steigerwald, Michael L., Venkataraman, Latha, Nuckolls, Colin

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Structural Transitions of the Metal-Oxide Nodes within Metal-Organic Frameworks: On the Local Structures of NU-1000 and UiO-66. por Platero-Prats, Ana E., Mavrandonakis, Andreas, Gallington, Leighanne C., Yangyang Liu, Hupp, Joseph T., Farha, Omar K., Cramer, Christopher J., Chapman, Karena W.

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Chiral Propargylic Cations as Intermediates in S1-Type Reactions: Substitution Pattern, Nuclear Magnetic Resonance Studies, and Origin of the Diastereoselectivity. por Nitsch, Dominik, Huber, Stefan M., Pöthig, Alexander, Narayanan, Arjun, Olah, George A., Surya Prakash, G. K., Bach, Thorsten

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Self-Association and Nitroaromatic-Induced Deaggregation of Pyrene Substituted Pyridine Amides. por Sung Kuk Kim, Jong Min Lim, Tuhin Pradhan, Hyo Sung Jung, Lynch, Vincent M., Jong Seung Kim, Dongho Kim, Sessler, Jonathan L.

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A Theoretical Investigation on the Mechanism and Stereochemical Course of the Addition of (E)-2-Butenyltrimethylsilane to Acetaldehyde by Electrophilic and Nucleophilic Activation. por Wolf, Larry M., Denmark, Scott E.

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Isolation of a Mixed Valence Diiron Hydride: Evidence for a Spectator Hydride in Hydrogen Evolution Catalysis. por Wenguang Wang, Nilges, Mark J., Rauchfuss, Thomas B., Stein, Matthias

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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. por Qing Tang, Zhen Zhou, Panwen Shen

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Sulfur K-edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory of Dithiophosphinate Extractants: Minor Actinide Selectivity and Electronic Structure Corre... por Daly, Scott R., Keith, Jason M., Batista, Enrique R., Boland, Kevin S., Clark, David L., Kozimor, Stosh A., Martin, Richard L.

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Photo-induced Charge Separation across the Graphene–TiO Interface Is Faster than Energy Losses: A Time-Domain ab Initio Analysis. por Run Long, English, Niall J., Prezhdo, Oleg V.

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