Density Functional Theory II: Applications in Molecules and Catalysis
FOCUS · MAR-N67 · ID: 3087765
Presentations
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Basis set incompleteness-corrected Random Phase Approximation correlation energy combining ph and pp channels
ORAL · Invited
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Publication: K. Pernal, Phys. Rev. Lett. 9, 5534 (2018)<br>P. Beran et al., J. Chem. Theory Comput. 17, 7575 (2021)<br>A. Tucholska, Y. Guo, K. Pernal, J. Phys. Chem. Lett. 15, 12001 (2024)
Presenters
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Katarzyna Pernal
Tech Univ of Lodz
Authors
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Katarzyna Pernal
Tech Univ of Lodz
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Investigating Catalytic Properties of Transition-Metal Compounds Using Tailored DFT Methods
ORAL
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Presenters
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Cody H Woods
Tulane University
Authors
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Cody H Woods
Tulane University
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Rohan Maniar
Tulane University
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John P. P Perdew
Tulane University
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Molecular catalysts for the hydrogen evolution reaction: a first-principles study
ORAL
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Presenters
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Gabriel Antonius
Universite du Quebec a Trois-Rivieres
Authors
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Gabriel Antonius
Universite du Quebec a Trois-Rivieres
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Samuel Lemay
Universite du Quebec
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Felix Paradis
Universite du Quebec a Trois-Rivieres
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Extended Hubbard modelling of metal-organic-frameworks
ORAL
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Presenters
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Pamela C Carvalho
IBM Research - Brazil, IBM Research
Authors
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Pamela C Carvalho
IBM Research - Brazil, IBM Research
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Federico Zipoli
IBM Research Europe; National Center for Competence in Research-Catalysis (NCCR-Catalysis), IBM Research
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Alan C Duriez
IBM Research - Brazil, IBM Research
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Marco Antonio Barroca
IBM Research - Brazil, IBM Research
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Rodrigo Neumann
IBM Research - Brazil, IBM Research
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Barbara A Jones
IBM Thomas J. Watson Research Center
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Benjamin Wunsch
IBM Research - Yorktown Heights, IBM Research
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Mathias B Steiner
IBM Research - Brazil, IBM Research
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DFT-based First-Principle Investigation on Tailoring Adsorbent Surfaces for Effective PFAS Removal
ORAL
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Presenters
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Hansini Abeysinghe
University of Akron
Authors
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Hansini Abeysinghe
University of Akron
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Xingmao Ma
Texas A&M University
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Mesfin Tsige
University of Akron
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Photocatalysts for water splitting using Koopmans spectral functionals: The case of $TiO_2$
ORAL
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Publication: M.Stojkovic , E. Linscott and N. Marzari Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of $TiO_2$ polymorphs
Presenters
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Marija Radomir Stojkovic
Federal Institute of Technology (EPFL)
Authors
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Marija Radomir Stojkovic
Federal Institute of Technology (EPFL)
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Edward Linscott
Paul Scherrer Institute (PSI)
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Nicola Marzari
Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne (EPFL), Ecole Polytechnique Federale de Lausanne (EPFL), Paul Scherrer Institut (PSI)
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Influence of Ligand Orientation on the Absorption Spectra in MOF
ORAL
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Presenters
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Gastón A González
University de Santiago de Chile
Authors
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Gastón A González
University de Santiago de Chile
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Iso Structural Phase Transition in Cerium using the Exact Exchange-Like (EEL) meta-generalized gradient approximation
ORAL
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Presenters
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Ashesh Giri
Tulane University
Authors
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Ashesh Giri
Tulane University
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Hong Tang
Tulane University
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Adrienn Ruzsinszky
Tulane University
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Ab initio study of solid-state nuclear magnetic and nuclear quadrupole resonance of fentanyl compounds
ORAL
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Presenters
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Kamal Wagle
Los Alamos National Laboratory (LANL)
Authors
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Kamal Wagle
Los Alamos National Laboratory (LANL)
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Daniel A Rehn
Los Alamos National Laboratory (LANL)
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Ann E Mattsson
Los Alamos National Laboratory (LANL)
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Harris E Mason
los alamos national laboratory
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Michael W Malone
Los Alamos National Laboratory (LANL)
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Adam R Altenhof
los alamos national laboratory
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Madelyn G Crotzer
Los alamos national laboratory
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Electronic transport property of a single-molecule transistor in its radical cation state
ORAL
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Presenters
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Miku Furushima
Kobe University
Authors
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Miku Furushima
Kobe University
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Mitsuharu Uemoto
Kobe University
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Kotaro Kajikawa
Institute of Science Tokyo
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Ryo Shintani
OSAKA UNIVERSITY
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Yutaka Majima
Institute of Science Tokyo
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Tomoya Ono
Kobe University
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Ab-initio study of silicon carbide flakes and quantum dots
ORAL
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Presenters
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Eric Roeschlein
North Dakota State University
Authors
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Eric Roeschlein
North Dakota State University
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dmitri kilin
North Dakota State University
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Studies based on density functional theory of CO<sub>2</sub> molecule adsorption on graphene and graphene oxide structures
ORAL
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Publication: 1. Arango Hoyos, B.E., Osorio, H.F., Valencia Gómez, E.K. et al. Exploring the capture and desorption of CO2 on graphene oxide foams supported by computational calculations. Sci Rep 13, 14476 (2023). https://doi.org/10.1038/s41598-023-41683-4
Presenters
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Erica Valencia Gomez
Interdisciplinary Institute of Sciences, Doctoral program in Sciences, Universidad del Quindío, Armenia, Colombia.
Authors
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Erica Valencia Gomez
Interdisciplinary Institute of Sciences, Doctoral program in Sciences, Universidad del Quindío, Armenia, Colombia.
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J. J. Prias-Barragan
Interdisciplinary Institute of Sciences, Doctoral program in Physical Science and EITP, Universidad del Quindío, Armenia, Colombia, Universidad del Quindio, University of Quindio
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Jonathan Guerrero-Sanchez
Centro de Nanociencias y Nanotecnologia (CNyN-UNAM), National Autonomous University of Mexico, Universidad Nacional Autonoma de Mexico UNAM, Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología UNAM (CNyN), Virtual Materials Modeling Laboratory, Center for Nanoscience and Nanotechnology, Universidad Nacional Autónoma de México, Ensenada, Mexico
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