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The Journal of Physical Chemistry Letters|July 27, 2023
Quantum Machine Learning in Materials Prediction: A Case Study on ABO<sub>3</sub> Perovskite StructuresMosayeb Naseri, Sergey Gusarov, D R SalahubPhysical Chemistry Chemical Physics : PCCP|June 2, 2025
First-principles investigation of a two-dimensional magnesium carbide monolayer: tunable bandgap, light carriers, and strain-induced topological and semiconductor-to-metal transitionsMosayeb Naseri, Shahram Yalameha, Sergey GusarovPhysical Chemistry Chemical Physics : PCCP|April 3, 2025
Janus group V1B-based pnictogen-halide monolayers: a new class of multifunctional quantum materials from first-principles predictionsSergey Gusarov, Chinedu E Ekuma, Gap Soo Chang, et al.Physical Chemistry Chemical Physics : PCCP|July 22, 2024
A new highly stable multifunctional two-dimensional Si<sub>2</sub>BN monolayer quantum material with a direct bandgap predicted by density functional theoryBezzerga Djamel, Naouel Chelil, Sahnoun Mohammed, et al.Physical Chemistry Chemical Physics : PCCP|October 21, 2025
Seeking metal-organic frameworks for hydrogen storage using classical and quantum active learningMaicon Pierre Lourenço, Rishabh Shukla, Mosayeb Naseri, et al.Physical Chemistry Chemical Physics : PCCP|December 13, 2023
Perovskenes: two-dimensional perovskite-type monolayer materials predicted by first-principles calculationsMosayeb Naseri, Shirin Amirian, Mehrdad Faraji, et al.Journal of Molecular Graphics & Modelling|August 19, 2019
First principles investigation on elastic, optoelectronic and thermoelectric properties of KYX (X = Ge, Sn and Pb) half-heusler compoundsMosayeb Naseri, D M HoatMaterials (Basel, Switzerland)|May 11, 2024
Advances in Computational Methods for Modeling Photocatalytic Reactions: A Review of Recent DevelopmentsSergey GusarovJournal of Molecular Modeling|November 6, 2021
Comment on "Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO<sub>2</sub> reduction on Cu-, Cu<sub>2</sub>O-, Fe-, and Fe<sub>3</sub>O<sub>4</sub>-based nanocatalysts"Sergey GusarovPhysical Chemistry Chemical Physics : PCCP|October 3, 2017
Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamicsAndriy Kovalenko, Sergey GusarovPageof 6