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ACS Applied Materials & Interfaces
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March 4, 2024
Graph Neural Network-Accelerated Multitasking Genetic Algorithm for Optimizing Pd<sub></sub>Ti<sub>1-</sub>H<sub></sub> Surfaces under Various CO<sub>2</sub> Reduction Reaction Conditions
Changzhi Ai, Shuang Han, Xin Yang, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 1, 2015
A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO₂ reduction
Steen Lysgaard, Jón S G Mýrdal, Heine A Hansen, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 11, 2023
Structural and electronic properties of double wall MoSTe nanotubes
Zhenyun Lan, Theresa Isabelle Manguerra Kapunan, Tejs Vegge, et al.
The Journal of Chemical Physics
|
December 16, 2021
Is the water/Pt(111) interface ordered at room temperature?
August E G Mikkelsen, Jakob Schiøtz, Tejs Vegge, et al.
Scientific Data
|
July 10, 2024
CALiSol-23: Experimental electrolyte conductivity data for various Li-salts and solvent combinations
Paolo de Blasio, Jonas Elsborg, Tejs Vegge, et al.
The Journal of Chemical Physics
|
May 3, 2013
Surface adsorption in strontium chloride ammines
Andreas L Ammitzbóll, Steen Lysgaard, Agata Klukowska, et al.
Chemsuschem
|
December 15, 2015
Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid
Jong Suk Yoo, Rune Christensen, Tejs Vegge, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 19, 2023
Graph neural network interatomic potential ensembles with calibrated aleatoric and epistemic uncertainty on energy and forces
Jonas Busk, Mikkel N Schmidt, Ole Winther, et al.
Chemsuschem
|
November 15, 2023
High-throughput Compositional Screening of Pd<sub>x</sub>Ti<sub>1-x</sub>H<sub>y</sub> and Pd<sub>x</sub>Nb<sub>1-x</sub>H<sub>y</sub> Hydrides for CO<sub>2</sub> Reduction
Changzhi Ai, Jin Hyun Chang, Alexander Sougaard Tygesen, et al.
Journal of Chemical Theory and Computation
|
October 18, 2016
Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method
Marko Melander, Elvar Ö Jónsson, Jens J Mortensen, et al.
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Showing results (31-40 of 73) with videos related to
Sort By:
Page
of 8
ACS Applied Materials & Interfaces
|
March 4, 2024
Graph Neural Network-Accelerated Multitasking Genetic Algorithm for Optimizing Pd<sub></sub>Ti<sub>1-</sub>H<sub></sub> Surfaces under Various CO<sub>2</sub> Reduction Reaction Conditions
Changzhi Ai, Shuang Han, Xin Yang, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 1, 2015
A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO₂ reduction
Steen Lysgaard, Jón S G Mýrdal, Heine A Hansen, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 11, 2023
Structural and electronic properties of double wall MoSTe nanotubes
Zhenyun Lan, Theresa Isabelle Manguerra Kapunan, Tejs Vegge, et al.
The Journal of Chemical Physics
|
December 16, 2021
Is the water/Pt(111) interface ordered at room temperature?
August E G Mikkelsen, Jakob Schiøtz, Tejs Vegge, et al.
Scientific Data
|
July 10, 2024
CALiSol-23: Experimental electrolyte conductivity data for various Li-salts and solvent combinations
Paolo de Blasio, Jonas Elsborg, Tejs Vegge, et al.
The Journal of Chemical Physics
|
May 3, 2013
Surface adsorption in strontium chloride ammines
Andreas L Ammitzbóll, Steen Lysgaard, Agata Klukowska, et al.
Chemsuschem
|
December 15, 2015
Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid
Jong Suk Yoo, Rune Christensen, Tejs Vegge, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 19, 2023
Graph neural network interatomic potential ensembles with calibrated aleatoric and epistemic uncertainty on energy and forces
Jonas Busk, Mikkel N Schmidt, Ole Winther, et al.
Chemsuschem
|
November 15, 2023
High-throughput Compositional Screening of Pd<sub>x</sub>Ti<sub>1-x</sub>H<sub>y</sub> and Pd<sub>x</sub>Nb<sub>1-x</sub>H<sub>y</sub> Hydrides for CO<sub>2</sub> Reduction
Changzhi Ai, Jin Hyun Chang, Alexander Sougaard Tygesen, et al.
Journal of Chemical Theory and Computation
|
October 18, 2016
Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method
Marko Melander, Elvar Ö Jónsson, Jens J Mortensen, et al.
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of 8