DFT2024

Lobna SAEED ABDELRAZIK ALY, Crystallography & Geomaterials Research, Faculty of Geosciences, University of Bremen, Klagenfurter Straße 2-4, 28359 Bremen, Bremen, Germany

Poster_152

Effects of inserted methylenes on yields and properties of a molecule transistor

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Miku FURUSHIMA, Department of Electrical and Electronic Engineering, Graduate School of Engineering, Kobe University, Kobe, Japan

Poster_161

Hybrid functionals for ABX₃ halide perovskites: Influence of Spin-Orbit Coupling

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Antoine GISSLER, EDF R&D, Department SYSTEME, EDF Lab Paris-Saclay, 7 boulevard Gaspard Monge, Palaiseau, France | Institut Photovoltaïque d'Ile-de-France (IPVF), 18 boulevard Thomas Gobert, Palaiseau, France

Poster_166

DFT calculation for electronic structure of SiC-MOS after NO annealing.

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Kosei SUGIYAMA, Department of Electrical and Electronic Engineering, Graduate School of Engineering, Kobe University, Hyogo, Japan

Poster_167

DFT study on atomic structures of FeNi/2D materials

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Naohiro MATSUMOTO, Graduate School of Engineering, Kobe University, Kobe, Japan

Poster_174

New findings on Zintl phased K₃Ag₃As₂ ternary semiconductor compound

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Robinson MUSEMBI, University of Nairobi, Nairobi, Kenya

Poster_190

Black Phosphorus and Phosphorene Properties from DFT and TD-DFT

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Yu ZHANG, Chimie ParisTech, PSL University, CNRS UMR 8060, Institute of Chemistry for Life and Health Sciences, Theoretical Chemistry and Modeling Group, F-75005, Paris, France, PARIS, France

Poster_191

Modeling the optical properties of biogenic crystals

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Parfaite SENOU, Chimie ParisTech, PSL University, CNRS, Institute of Chemistry for Life and Health Sciences, Chemical Theory and Modelling Group, Paris, 75005, France

Poster_197

Combined periodic/embedded cluster protocol for modeling adsorption

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Pietro Maria CURZIETTI, Scuola Normale Superiore, Pisa, Italy

Poster_199

DFT investigation of Janus MoSSe/Ga2SSe heterostructures for photocatalysis

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Fan YANG, Aix-Marseille Université, CNRS, IM2NP, Marseille, France

Poster_005

Deciphering Regioselective meta-Olefination in Biaryl Systems with DFT Insights

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Nikunj KUMAR, Indian Institute of Technology Roorkee, Uttarakhand, India, Roorkee, India

Poster_115

DFT Study of Substituents Effect on Pincer Ligands for CO2 Hydrogenation

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Ana GUIMARÃES, Chemistry Institute of University of São Paulo (USP), São Paulo, Brazil

Poster_131

Theoretical Study of Nitrogen Reduction over MXenes

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Diwakar SINGH, University of Duisburg-Essen, Essen, Germany

Poster_139

Unveiling the OER Mechanism on IrO₂(110) – Analysis Beyond Traditional Pathways

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Muhammad USAMA, University of Duisburg-Essen, Faculty of Chemistry, Theoretical Inorganic Chemistry, Universitätsstraße 5, 45141, Essen, Germany

Poster_140

Assessing the self-polymerization hazards of substances by theoretical chemistry

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Daniele MACCARONE, Ineris, Verneuil-en-Halatte, France | ChimieParisTech, Paris, France

Poster_142

Early Stages of Diamond Rain formation in Icy Giants.

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Thomas THEVENET, Laboratoire de Chimie Théorique, Sorbonne Université, Paris, France

Poster_147

DFT Study of P-Doped Bilayer Graphene Configuration on the ORR in Acidic Solution

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SEUNG GEOL LEE, Ulsan National Institute of Science and Technology, Ulsan, Korea, Republic of (South)

Poster_148

Electro-oxidation of glucose on n-doped graphene over CrMnFeCoNi HEA

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Pooja GAKHAD, Materials Research Centre, Indian Institute of Science, Bangalore, India

Poster_149

Modeling of Carbonation and Neutralization Reaction for Reinforced Concrete

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SOHDAM JEONG, Dong-eui University, Busan, Korea, Republic of (South)

Poster_153

CO₂ electrochemical reduction catalyzed by a manganese corrole complex

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Gabriela GARCIA, Institute of Chemistry of the University of São Paulo, São Paulo, Brazil | Hylleraas Centre for Quantum Molecular Sciences - University of Oslo, Oslo, Norway

Poster_157

Bi-Layer Single Atom Catalysts Boosted Nitrate-to-Ammonia Electroreduction

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Xue YONG, Department of Electrical Engineering and Electronics, University of Liverpool, Liverpool, United Kingdom

Poster_163

Degree of Span Control to Determine the Impact of OER Mechanisms on Co₃O₄

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Kapil DHAKA, University Duisburg-Essen, 45141 Essen, Germany, Essen, Germany

Poster_177

Computational study of pentlandites for the oxygen evolution reaction

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Maksim SOKOLOV, University of Duisburg-Essen, Essen, Germany | Cluster of Excellence RESOLV, Bochum, Germany

Poster_178

DFT Study of the Steric Effect on Some Methyl Pyridines Adsorption in Zeolite

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Martine CASTELLA-VENTURA, Laboratoire de Chimie Théorique, UMR 7616 CNRS, Sorbonne Université, Paris, France

Poster_179

Inter-ionic hydrogen bonds and challenging dimers

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M Merced MONTERO-CAMPILLO, Dpto. de Química, Universidad Autónoma de Madrid, 28049, Madrid, Spain

Poster_192

Mechanistic study of a 6-7 switchable acid-catalyzed COT oxide contraction

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Manuel PEDRÓN, Centre national de la recherche scientifique (CNRS), Paris, France

Poster_194

G-C₃N₄/anatase (101) interface for photocatalytic applications: hybrid DFT

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Zihan WANG, Chimie ParisTech, PSL University, CNRS UMR 8060, Institute of Chemistry for Life and Health Sciences, Theoretical Chemistry and Modeling Group, F-75005, PARIS, France

Poster_010

Exploiting the Hessian for a better convergence of the SCF RDMFT procedure

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Nicolas CARTIER, Vrije Universiteit Amsterdam, Amsterdam, Netherlands

Poster_069

Modern density functionals are ill-designed to compute molecular properties

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Eduard MATITO, Donostia International Physics Center (DIPC), San Sebastian, Spain

Poster_110

Improved Design of Semi-Empirical Density Functional Approximations

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Andrei PAULAU, Donostia International Physics Center (DIPC), Donostia, Spain

Poster_111

One-dimensional model for relativistic DFT

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Timothee AUDINET, Laboratoire de Chimie Theorique, Sorbonne Universite, Paris, Paris, France

Poster_137

Ferro and Antiferro couplings in Trinuclear M^II-U^IV-M^II Complexes.

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Abdou BOUCEKKINE, Univ Rennes, ISCR, UMR CNRS 6226, Rennes, France

Poster_154

An assessment of XC potentials among hybrid functionals

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Vignesh KUMAR, Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toru\'n, Torun, Poland

Poster_160

Dispersion-corrected r²SCAN based double-hybrid functionals

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Lukas WITTMANN, Mulliken Center for Theoretical Chemistry, Beringstraße 4, D-53115 Bonn, Germany, Bonn, Germany

Poster_195

Charge Transfer Imposing Restrictions on the Components of the Dipole Moment

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Eduardo ZÚÑIGA RIVERA, Universidad Autónoma Metropolitana, CDMX, Mexico

Poster_196

Excited-State Spherical DFT of Coulomb Systems

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Agnes NAGY, Department of Theoretical Physics, University of Debrecen, Debrecen, Hungary

Lecture_203

Multipole Expansion in Density-Functional Tight-Binding

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Van-Quan VUONG, Department of Chemistry, Boston University, Boston, Massachusetts, United States | Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee, Knoxville, Tennessee, United States | Institute of Physical Chemistry, Karlsruhe Institute of Technology, Karlsruhe, Germany

Poster_113

Benchmarking study of the (X)sTD-DFT methods to compute 1^st hyerpolarizabilities

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Verònica POSTILS RIBÓ, Institut of Condensed Matter and Nanosciences (IMCN). Molecular, Solids, and Reactivity (MOST) group. University of Louvain (UCLouvain), Louvain-la-Neuve, Belgium | Institut des Sciences Moléculaires (ISM) Université de Bordeaux (UBx), Talence, France

Poster_121

Emergence of Localized Surface Plasmon Resonance in Noble Metal Nanoclusters

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Éric BRÉMOND, Université Paris Cité, Paris, France

Poster_127

Tribo-piezoelectric Nanogenerators for Energy Harvesting: first-principles study

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Jemal Yimer DAMTE, Department of Applied Physics, University of West Bohemia, Univerzitní 2732/8 301 00 Plzen., plzen, Czech Republic

Poster_130

Terahertz Laser Pulse Boosts Interlayer Spin Transfer in Heterostructures

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min LI, Charles university, prague, Czech Republic

Poster_145

Resonance-assisted hydrogen bond on 2^nd order NLO properties of photoswitches

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Henry CHERMETTE, Institut des Sciences Analytiques, Université Claude Bernard Lyon 1, UMR CNRS 5280, Villeurbanne, France, et al.

Poster_162

ESA: Benchmarking Quadratic Response TD-DFT against Higher Levels of Theory

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Jakub SIRUCEK, Universite de Rennes, CNRS, ISCR UMR 6226, F-35042, Rennes, France | Nantes Université, CNRS, CEISAM UMR 6230, F-44000, Nantes, France

Poster_189

Electrostatic embedding for excited-state modeling: the case of 2D TMD

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Alexandre HUGUET, Chimie ParisTech, PSL University, CNRS, Institute of Chemistry for Life and Health Sciences, Chemical Theory and Modelling Group, PARIS, France

Poster_193

DFT based AIMD of a chiral perovskite's spectroscopic properties

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Amina ALEHYANE, Laboratoire ITODYS, Paris, France | Università "Magna Graecia" di Catanzaro, Catanzaro, Italy

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