Density Functional Theory II: Applications in Molecules and Catalysis

Presentations

• Basis set incompleteness-corrected Random Phase Approximation correlation energy combining ph and pp channels

  ORAL · Invited

  March 19, 2025, 3:00 PM – March 19, 2025, 3:36 PM

  Publication: K. Pernal, Phys. Rev. Lett. 9, 5534 (2018)
  P. Beran et al., J. Chem. Theory Comput. 17, 7575 (2021)
  A. Tucholska, Y. Guo, K. Pernal, J. Phys. Chem. Lett. 15, 12001 (2024)

  Presenters

  • Katarzyna Pernal

    • Tech Univ of Lodz

  Authors

  • Katarzyna Pernal

    • Tech Univ of Lodz

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• Investigating Catalytic Properties of Transition-Metal Compounds Using Tailored DFT Methods

  ORAL

  March 19, 2025, 3:36 PM – March 19, 2025, 3:48 PM

  Presenters

  • Cody H Woods

    • Tulane University

  Authors

  • Cody H Woods

    • Tulane University

  • Rohan Maniar

    • Tulane University

  • John P. P Perdew

    • Tulane University

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• Molecular catalysts for the hydrogen evolution reaction: a first-principles study

  ORAL

  March 19, 2025, 3:48 PM – March 19, 2025, 4:00 PM

  Presenters

  • Gabriel Antonius

    • Universite du Quebec a Trois-Rivieres

  Authors

  • Gabriel Antonius

    • Universite du Quebec a Trois-Rivieres

  • Samuel Lemay

    • Universite du Quebec

  • Felix Paradis

    • Universite du Quebec a Trois-Rivieres

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• Extended Hubbard modelling of metal-organic-frameworks

  ORAL

  March 19, 2025, 4:00 PM – March 19, 2025, 4:12 PM

  Presenters

  • Pamela C Carvalho

    • IBM Research - Brazil
    • IBM Research

  Authors

  • Pamela C Carvalho

    • IBM Research - Brazil
    • IBM Research

  • Federico Zipoli

    • IBM Research Europe; National Center for Competence in Research-Catalysis (NCCR-Catalysis)
    • IBM Research

  • Alan C Duriez

    • IBM Research - Brazil
    • IBM Research

  • Marco Antonio Barroca

    • IBM Research - Brazil
    • IBM Research

  • Rodrigo Neumann

    • IBM Research - Brazil
    • IBM Research

  • Barbara A Jones

    • IBM Thomas J. Watson Research Center

  • Benjamin Wunsch

    • IBM Research - Yorktown Heights
    • IBM Research

  • 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

  March 19, 2025, 4:12 PM – March 19, 2025, 4:24 PM

  Presenters

  • Hansini Abeysinghe

    • University of Akron

  Authors

  • Hansini Abeysinghe

    • University of Akron

  • Xingmao Ma

    • Texas A&M University

  • Mesfin Tsige

    • University of Akron

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• Photocatalysts for water splitting using Koopmans spectral functionals: The case of $TiO_2$

  ORAL

  March 19, 2025, 4:24 PM – March 19, 2025, 4:36 PM

  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

  • Marija Radomir Stojkovic

    • Federal Institute of Technology (EPFL)

  Authors

  • Marija Radomir Stojkovic

    • Federal Institute of Technology (EPFL)

  • Edward Linscott

    • Paul Scherrer Institute (PSI)

  • 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

  March 19, 2025, 4:36 PM – March 19, 2025, 4:48 PM

  Presenters

  • Gastón A González

    • University de Santiago de Chile

  Authors

  • 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

  March 19, 2025, 4:48 PM – March 19, 2025, 5:00 PM

  Presenters

  • Ashesh Giri

    • Tulane University

  Authors

  • Ashesh Giri

    • Tulane University

  • Hong Tang

    • Tulane University

  • Adrienn Ruzsinszky

    • Tulane University

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• Ab initio study of solid-state nuclear magnetic and nuclear quadrupole resonance of fentanyl compounds

  ORAL

  March 19, 2025, 5:00 PM – March 19, 2025, 5:12 PM

  Presenters

  • Kamal Wagle

    • Los Alamos National Laboratory (LANL)

  Authors

  • Kamal Wagle

    • Los Alamos National Laboratory (LANL)

  • Daniel A Rehn

    • Los Alamos National Laboratory (LANL)

  • Ann E Mattsson

    • Los Alamos National Laboratory (LANL)

  • Harris E Mason

    • los alamos national laboratory

  • Michael W Malone

    • Los Alamos National Laboratory (LANL)

  • Adam R Altenhof

    • los alamos national laboratory

  • 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

  March 19, 2025, 5:12 PM – March 19, 2025, 5:24 PM

  Presenters

  • Miku Furushima

    • Kobe University

  Authors

  • Miku Furushima

    • Kobe University

  • Mitsuharu Uemoto

    • Kobe University

  • Kotaro Kajikawa

    • Institute of Science Tokyo

  • Ryo Shintani

    • OSAKA UNIVERSITY

  • Yutaka Majima

    • Institute of Science Tokyo

  • Tomoya Ono

    • Kobe University

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• Ab-initio study of silicon carbide flakes and quantum dots

  ORAL

  March 19, 2025, 5:24 PM – March 19, 2025, 5:36 PM

  Presenters

  • Eric Roeschlein

    • North Dakota State University

  Authors

  • Eric Roeschlein

    • North Dakota State University

  • dmitri kilin

    • North Dakota State University

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• Studies based on density functional theory of CO₂ molecule adsorption on graphene and graphene oxide structures

  ORAL

  March 19, 2025, 5:36 PM – March 19, 2025, 5:48 PM

  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

  • Erica Valencia Gomez

    • Interdisciplinary Institute of Sciences, Doctoral program in Sciences, Universidad del Quindío, Armenia, Colombia.

  Authors

  • Erica Valencia Gomez

    • Interdisciplinary Institute of Sciences, Doctoral program in Sciences, Universidad del Quindío, Armenia, Colombia.

  • 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

  • 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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