The Materials Data Facility

Discover Data

Search Results

Dataset for "The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations"

Dumi, Amanda; Upadhyay, Shiv; Bernasconi, Leonardo; Shin, Hyeondeok; Benali, Anouar; Jordan, Kenneth D.
Organizations: MDF Open
DOI: 10.18126/s1wc-tyac
Year: 2022

Dataset for "Many - body Electronic Structure of LaScO3 by Real Space Quantum Monte Carlo Methods"

Melton, Cody A.; Mitas, Lubos
Organizations: MDF Open
DOI: 10.18126/p35v-tgst
Year: 2020

Dataset for "Accurate atomic total energies for correlation consistent effective core potentials"

Annaberdiyev, Abdulgani; Melton, Cody A.; Bennett, M. Chandler; Wang, Guangming; Mitas, Lubos
Organizations: MDF Open
DOI: 10.18126/rubn-1mnf
Year: 2019

Dataset for "Diffusion Monte Carlo Study of the O2 Adsorption on a Single Layer Graphene"

Shin, Hyeondeok; Luo, Ye; Benali, Anouar; Kwon, Yongkyung
Organizations: MDF Open
DOI: 10.18126/s1l5-jnfm
Year: 2019

Dataset for "A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions"

Wang, Guangming; Annaberdiyev, Abdulgani; Melton, Cody A.; Bennett, M. Chandler; Shulenburger, Luke; Mitas, Lubos
Organizations: CPSFM
DOI: 10.18126/RHKUIQMGZMAL
Year: 2019

Dataset for "New Generation of Effective Core Potentials from Correlated Calculations: 3d Transition Metal Series"

Abdulgani, Annaberdiyev; Wang, Guangming; Melton, Cody A.; Shulenburger, Luke; Mitas, Lubos
DOI: 10.18126/M23W7S
Year: 2018

Dataset for A New Generation of Effective Core Potentials for Correlated Calculations

Bennett, M. Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani; Wang, Guangming; Shulenburger, Luke; Mitas, Lubos
Organizations: CPSFM
DOI: 10.18126/M2DK97
Year: 2017