Search Results - "Density functionals"

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

Published in Revista Cubana de Física (2006)

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

Published in Revista Cubana de Física (2005)

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

Published in Journal of the American Chemical Society (11/12/2008)

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

Published in Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences (Feb2019)

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

Published in Journal of Symbolic Logic (Jun2018)

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

Published in Revista Cubana de Física (2010)

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

Published in Journal of Symbolic Logic (Sep2017)

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Regioselective Atomic Layer Deposition in Metal-Organic Frameworks Directed by Dispersion Interactions. by 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.

Published in Journal of the American Chemical Society (10/19/2016)

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

Published in Journal of the American Chemical Society (8/29/2007)

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

Published in Journal of the American Chemical Society (8/17/2005)

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

Published in Journal of the American Chemical Society (6/22/2016)

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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. by Platero-Prats, Ana E., Mavrandonakis, Andreas, Gallington, Leighanne C., Yangyang Liu, Hupp, Joseph T., Farha, Omar K., Cramer, Christopher J., Chapman, Karena W.

Published in Journal of the American Chemical Society (3/30/2016)

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

Published in Journal of the American Chemical Society (2/19/2014)

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

Published in Journal of the American Chemical Society (1/8/2014)

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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. by Wolf, Larry M., Denmark, Scott E.

Published in Journal of the American Chemical Society (3/27/2013)

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

Published in Journal of the American Chemical Society (3/6/2013)

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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. by Qing Tang, Zhen Zhou, Panwen Shen

Published in Journal of the American Chemical Society (10/10/2012)

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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... by Daly, Scott R., Keith, Jason M., Batista, Enrique R., Boland, Kevin S., Clark, David L., Kozimor, Stosh A., Martin, Richard L.

Published in Journal of the American Chemical Society (9/5/2012)

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

Published in Journal of the American Chemical Society (8/29/2012)

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Electronic Structure of an [FeFe] Hydrogenase Model Complex in Solution Revealed by X-ray Absorption Spectroscopy Using Narrow-Band Emission Detection. by Leidel, Nils, Chernev, Petko, Havelius, Kajsa G. V., Schwartz, Lennart, Ott, Sascha, Haumann, Michael

Published in Journal of the American Chemical Society (8/29/2012)

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Search Results - "Density functionals"

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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. by Qing Tang, Zhen Zhou, Panwen Shen

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

Electronic Structure of an [FeFe] Hydrogenase Model Complex in Solution Revealed by X-ray Absorption Spectroscopy Using Narrow-Band Emission Detection. by Leidel, Nils, Chernev, Petko, Havelius, Kajsa G. V., Schwartz, Lennart, Ott, Sascha, Haumann, Michael

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