Resultados de búsqueda - Density functionals

The electronic structure, optical properties, and phonon transport of a VBi monolayer in the rock-salt phase using the first-principles method. por Jaafar, Mustafa M., Khalaf Al-zyadi, Jabbar M.

Ver este registro en EBSCOhost

Face-Integrated Fukui Function: Understanding Wettability Anisotropy of Molecular Crystals from Density Functional Theory. por Li, Tonglei, Liu, Shubin, Feng, Shaoxin, Aubrey, Clare E.

Ver este registro en EBSCOhost

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

Ver este registro en EBSCOhost

Modelización molecular de las interacciones de 9-aminoacridinas con ácidos nucleicos. por Oyaga, Sandra Cotes, Valdés, José Cotuá, Páez, Sigrid Borja, Márquez, Keylin Hurtado

Ver este registro en EBSCOhost

Theoretical Investigation of H Oxidation on the SrFeMoO (001) Perovskite Surface under Anodic Solid Oxide Fuel Ceil Conditions. por Suthirakun, Suwit, Ammal, Salai Cheettu, Muñoz-Garía, Ana B., Xiao, Guoliang, Chen, Fanglin, Zur Loye, Hans-Conrad, Carter, Emily A., Heyden, Andreas

Ver este registro en EBSCOhost

Distortion/Interaction Analysis Reveals the Origins of Selectivities in Iridium-Catalyzed C-H Borylation of Substituted Arenes and 5-Membered Heterocycles. por Green, Aaron G., Peng Liu, Merlic, Craig A., Houk, K. N.

Ver este registro en EBSCOhost

Origin of the Electrocatalytic Oxygen Reduction Activity of Graphene-Based Catalysts: A Roadmap to Achieve the Best Performance. por Yan Jiao, Yao Zheng, Jaroniec, Mietek, Shi Zhang Qiao

Ver este registro en EBSCOhost

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

Ver este registro en EBSCOhost

Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO Anatase. por Jia Chen, Ye-Fei Li, Sit, Patrick, Selloni, Annabella

Ver este registro en EBSCOhost

Semiring Chemistry of Au(SR): Fragmentation Pathway and Catalytic Active site. por Chunyan Liu, Sisi Lin, Yong Pei, Xiao Cheng Zeng

Ver este registro en EBSCOhost

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.

Ver este registro en EBSCOhost

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

Ver este registro en EBSCOhost

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

Ver este registro en EBSCOhost

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.

Ver este registro en EBSCOhost

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

Ver este registro en EBSCOhost

Mechanism and Stereoselectivity of a Dual Amino-Catalyzed Robinson Annulation: Rare Duumvirate Stereocontrol. por Pierce, Matthew D., Johnston, Ryne C., Mahapatra, Subham, Hua Yang, Carter, Rich G., Cheong, Paul Ha-Yeon

Ver este registro en EBSCOhost

Increasing the Band Gap of Iron Pyrite by Alloying with Oxygen. por Jun Hu, Yanning Zhang, Law, Matt, Ruqian Wu

Ver este registro en EBSCOhost

Artificial Construction of the Layered Ruddlesden-Popper Manganite LaSrMnO by Reflection High Energy Electron Diffraction Monitored Pulsed Laser Deposition. por Palgrave, Robert G., Borisov, Pavel, Dyer, Matthew S., McMitchell, Sean R. C., Darling, George R., Claridge, John B., Batuk, Maria, Haiyan Tan, He Tian, Verbeeck, Jo, Hadermann, Joke, Rosseinsky, Matthew J.

Ver este registro en EBSCOhost

Dispersion Energy Enforced Dimerization of a Cyclic Disilylated Plumbylene. por Arp, Henning, Baumgartner, Judith, Marschner, Christoph, Zark, Patrick, Müller, Thomas

Ver este registro en EBSCOhost

CO Oxidation Mechanism on CeO-Supported Au Nanoparticles. por Hyun You Kim, Hyuck Mo Lee, Henkelman, Graeme

Ver este registro en EBSCOhost