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Journal of Chemical Theory and Computation
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January 23, 2018
A Lattice Kinetic Monte Carlo Solver for First-Principles Microkinetic Trend Studies
Max J Hoffmann, Thomas Bligaard
The Journal of Physical Chemistry. A
|
February 26, 2019
Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation
Jacob R Boes, Osman Mamun, Kirsten Winther, et al.
Scientific Data
|
May 30, 2019
High-throughput calculations of catalytic properties of bimetallic alloy surfaces
Osman Mamun, Kirsten T Winther, Jacob R Boes, et al.
The Journal of Chemical Physics
|
June 26, 2024
Benchmarking water adsorption on metal surfaces with ab initio molecular dynamics
Mianle Xu, Sihang Liu, Sudarshan Vijay, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 30, 2013
Platinum redispersion on metal oxides in low temperature fuel cells
Vladimir Tripković, Isotta Cerri, Tetsuo Nagami, et al.
The Journal of Chemical Physics
|
April 17, 2014
mBEEF: an accurate semi-local Bayesian error estimation density functional
Jess Wellendorff, Keld T Lundgaard, Karsten W Jacobsen, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
January 12, 2011
Density functional theory in surface chemistry and catalysis
Jens K Nørskov, Frank Abild-Pedersen, Felix Studt, et al.
Journal of Computational Chemistry
|
August 18, 2021
MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation
Kristopher Brown, Yasheng Maimaiti, Kai Trepte, et al.
Nature Communications
|
March 7, 2017
To address surface reaction network complexity using scaling relations machine learning and DFT calculations
Zachary W Ulissi, Andrew J Medford, Thomas Bligaard, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 4, 2020
DFT simulation of the X-ray diffraction pattern of aluminum-ion-intercalated graphite used as the cathode material of the aluminum-ion battery
Jiang Li, Qinghua Liu, Raul Abram Flores, et al.
Page
of 3
Search research articles
Search
Showing results (1-10 of 28) with videos related to
Sort By:
Page
of 3
Journal of Chemical Theory and Computation
|
January 23, 2018
A Lattice Kinetic Monte Carlo Solver for First-Principles Microkinetic Trend Studies
Max J Hoffmann, Thomas Bligaard
The Journal of Physical Chemistry. A
|
February 26, 2019
Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation
Jacob R Boes, Osman Mamun, Kirsten Winther, et al.
Scientific Data
|
May 30, 2019
High-throughput calculations of catalytic properties of bimetallic alloy surfaces
Osman Mamun, Kirsten T Winther, Jacob R Boes, et al.
The Journal of Chemical Physics
|
June 26, 2024
Benchmarking water adsorption on metal surfaces with ab initio molecular dynamics
Mianle Xu, Sihang Liu, Sudarshan Vijay, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 30, 2013
Platinum redispersion on metal oxides in low temperature fuel cells
Vladimir Tripković, Isotta Cerri, Tetsuo Nagami, et al.
The Journal of Chemical Physics
|
April 17, 2014
mBEEF: an accurate semi-local Bayesian error estimation density functional
Jess Wellendorff, Keld T Lundgaard, Karsten W Jacobsen, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
January 12, 2011
Density functional theory in surface chemistry and catalysis
Jens K Nørskov, Frank Abild-Pedersen, Felix Studt, et al.
Journal of Computational Chemistry
|
August 18, 2021
MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation
Kristopher Brown, Yasheng Maimaiti, Kai Trepte, et al.
Nature Communications
|
March 7, 2017
To address surface reaction network complexity using scaling relations machine learning and DFT calculations
Zachary W Ulissi, Andrew J Medford, Thomas Bligaard, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 4, 2020
DFT simulation of the X-ray diffraction pattern of aluminum-ion-intercalated graphite used as the cathode material of the aluminum-ion battery
Jiang Li, Qinghua Liu, Raul Abram Flores, et al.
Page
of 3