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Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces
Elsevier | 2011|Keywords: Density functional calculations -
Probing the Synthesis of Two‐Dimensional Boron by First‐Principles Computations
Wiley | 2013|Keywords: density functional calculations -
Atomically Thin Arsenene and Antimonene: Semimetal–Semiconductor and Indirect–Direct Band‐Gap Transitions
Wiley | 2015|Keywords: density functional calculations -
Catalyst‐Controlled Switch in Chemo‐ and Diastereoselectivities: Annulations of Morita–Baylis–Hillman Carbonates from Isatins
Wiley | 2016|Keywords: density-functional calculations -
A DFT study of the hydrogen storage potentials and properties of Na- and Li-doped fullerenes
Elsevier | 2016|Keywords: Density functional calculations -
A van der Waals density functional study of the adsorption of ethanol on the α-alumina (0001) surface
Elsevier | 2013|Keywords: density functional calculations -
Cross‐Conjugated Polycatechol Organic Cathode for Aqueous Zinc‐Ion Storage
Wiley | 2020|Keywords: density functional calculations -
The Valence States of Copernicium and Flerovium
Wiley | 2016|Keywords: Density functional calculations -
Reaction Mechanisms of Well‐Defined Metal–N4 Sites in Electrocatalytic CO2 Reduction
Wiley | 2018|Keywords: density-functional calculations -
Understanding the Reactivity of Ion‐Encapsulated Fullerenes
Wiley | 2017|Keywords: density functional calculations -
Orthogonal Nanoparticle Catalysis with Organogermanes
Wiley | 2019|Keywords: density functional calculations -
Electronic Structure and Aromaticity of Graphene Nanoribbons
Wiley | 2012|Keywords: density functional calculations -
Divergent Reactivity of a Dinuclear (NHC)Nickel(I) Catalyst versus Nickel(0) Enables Chemoselective Trifluoromethylselenolation
Wiley | 2017|Keywords: density functional calculations -
Quinine‐Catalyzed Asymmetric Synthesis of 2,2′‐Binaphthol‐Type Biaryls under Mild Reaction Conditions
Wiley | 2016|Keywords: density-functional calculations -
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry **
Wiley | 2022|Keywords: Density Functional Calculations -
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry **
Wiley | 2022|Keywords: Density Functional Calculations -
Mechanical Modulation of the Solid‐State Luminescence of Tricarbonyl Rhenium(I) Complexes through the Interplay between Two Triplet Excited States
Wiley | 2021|Keywords: density functional calculations -
A Nanoboat with Fused Concave N‐Heterotriangulene
Wiley | 2020|Keywords: density functional calculations -
Iron‐Catalyzed Decarboxylative (4+1) Cycloadditions: Exploiting the Reactivity of Ambident Iron‐Stabilized Intermediates
Wiley | 2016|Keywords: density-functional calculations -
Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value
American Chemical Society | 2012|Keywords: density functional calculations
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