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Journal of Chemical Theory and Computation
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May 28, 2026
A Flexible and Generalized Constant-Potential Framework in i-PI
Chenyu Zhang, Ruoting Zhao, Zhengda He, et al.
The Journal of Physical Chemistry. B
|
October 22, 2016
Isomerism of Trimeric Aluminum Complexes in Aqueous Environments: Exploration via DFT-Based Metadynamics Simulation
Giorgio Lanzani, Ari P Seitsonen, Marcella Iannuzzi, et al.
ACS Catalysis
|
July 11, 2024
Structure and Reactivity of Active Oxygen Species on Silver Surfaces for Ethylene Epoxidation
Man Guo, Nanchen Dongfang, Marcella Iannuzzi, et al.
Nano Letters
|
April 5, 2013
Immobilizing individual atoms beneath a corrugated single layer of boron nitride
Huanyao Cun, Marcella Iannuzzi, Adrian Hemmi, et al.
The Journal of Chemical Physics
|
December 24, 2008
Modeling bulk and surface Pt using the "Gaussian and plane wave" density functional theory formalism: validation and comparison to k-point plane wave calculations
Gianluca Santarossa, Angelo Vargas, Marcella Iannuzzi, et al.
Nature Communications
|
February 4, 2021
Simulating the ghost: quantum dynamics of the solvated electron
Jinggang Lan, Venkat Kapil, Piero Gasparotto, et al.
Nature Communications
|
February 23, 2021
Author Correction: Simulating the ghost: quantum dynamics of the solvated electron
Jinggang Lan, Venkat Kapil, Piero Gasparotto, et al.
The Journal of Physical Chemistry Letters
|
September 9, 2021
Nitrogen <i>K</i>-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods
Peter Reinholdt, Marta L Vidal, Jacob Kongsted, et al.
Small (Weinheim an Der Bergstrasse, Germany)
|
December 16, 2024
Reaction Intermediates Involved in the Epoxidation of Ethylene Over Silver Revealed by In Situ Photoelectron Spectroscopy
Man Guo, Nanchen Dongfang, Qiang Liu, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
July 20, 2022
In situ spectroelectrochemical probing of CO redox landscape on copper single-crystal surfaces
Feng Shao, Jun Kit Wong, Qi Hang Low, et al.
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of 11
Search research articles
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Showing results (51-60 of 103) with videos related to
Sort By:
Page
of 11
Journal of Chemical Theory and Computation
|
May 28, 2026
A Flexible and Generalized Constant-Potential Framework in i-PI
Chenyu Zhang, Ruoting Zhao, Zhengda He, et al.
The Journal of Physical Chemistry. B
|
October 22, 2016
Isomerism of Trimeric Aluminum Complexes in Aqueous Environments: Exploration via DFT-Based Metadynamics Simulation
Giorgio Lanzani, Ari P Seitsonen, Marcella Iannuzzi, et al.
ACS Catalysis
|
July 11, 2024
Structure and Reactivity of Active Oxygen Species on Silver Surfaces for Ethylene Epoxidation
Man Guo, Nanchen Dongfang, Marcella Iannuzzi, et al.
Nano Letters
|
April 5, 2013
Immobilizing individual atoms beneath a corrugated single layer of boron nitride
Huanyao Cun, Marcella Iannuzzi, Adrian Hemmi, et al.
The Journal of Chemical Physics
|
December 24, 2008
Modeling bulk and surface Pt using the "Gaussian and plane wave" density functional theory formalism: validation and comparison to k-point plane wave calculations
Gianluca Santarossa, Angelo Vargas, Marcella Iannuzzi, et al.
Nature Communications
|
February 4, 2021
Simulating the ghost: quantum dynamics of the solvated electron
Jinggang Lan, Venkat Kapil, Piero Gasparotto, et al.
Nature Communications
|
February 23, 2021
Author Correction: Simulating the ghost: quantum dynamics of the solvated electron
Jinggang Lan, Venkat Kapil, Piero Gasparotto, et al.
The Journal of Physical Chemistry Letters
|
September 9, 2021
Nitrogen <i>K</i>-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods
Peter Reinholdt, Marta L Vidal, Jacob Kongsted, et al.
Small (Weinheim an Der Bergstrasse, Germany)
|
December 16, 2024
Reaction Intermediates Involved in the Epoxidation of Ethylene Over Silver Revealed by In Situ Photoelectron Spectroscopy
Man Guo, Nanchen Dongfang, Qiang Liu, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
July 20, 2022
In situ spectroelectrochemical probing of CO redox landscape on copper single-crystal surfaces
Feng Shao, Jun Kit Wong, Qi Hang Low, et al.
Page
of 11