Articles

Journal Papers
Title DOI Date type
Driven charge density modulation by spin density wave and their coexistence interplay in SmFeAsO: A first-principles study 10.1016/j.physb.2023.415603 Journal
Predicting superconducting transition temperature through advanced machine learning and innovative feature engineering 10.1038/s41598-024-54440-y Journal
Benchmarking density functional theory on the prediction of antiferromagnetic transition temperatures 10.1103/PhysRevB.108.144413 Journal
A deep investigation of NiO and MnO through the first principle calculations and Monte Carlo simulations 10.1088/2516-1075/acbff8 Journal
Novel first-principles insights into graphene fluorination 10.1063/5.0091279 Journal
ESpinS: A program for classical Monte-Carlo simulations of spin systems 10.1016/j.commatsci.2021.110947 Journal
Machine learning for compositional disorder: A comparison between different descriptors and machine learning frameworks 10.1016/j.commatsci.2022.111284 Journal
Band structure engineering in gallium sulfide nanostructures 10.1007/s00339-020-04184-z Journal
Ab-initio search for efficient red thermally activated delayed fluorescence molecules for organic light emitting diodes 10.1016/j.saa.2020.118952 Journal
Ab initio determination of the magnetic ground state of pyrochlore Y2Mn2O7 10.1103/PhysRevB.102.125105 Journal
Devil's staircase transition of the electronic structures in CeSb 10.1038/s41467-020-16707-6 Journal
Magnetic and structural properties of Ni-substituted magnetoelectric Co4Nb2O9 10.1103/PhysRevB.100.134408 Journal
Crossover between tricritical and Lifshitz points in pyrochlore FeF3 10.1103/PhysRevB.100.054441 Journal
Effects of strain on electronic and magnetic properties of Co/WS2 nanolayer: A density functional and Monte Carlo study 10.1103/PhysRevB.100.085423 Journal
Ab initio investigation of magnetic ordering in the double perovskite Sr2NiWO6 10.1103/PhysRevB.99.104411 Journal
New candidates for the global minimum of medium-sized silicon clusters: A hybrid DFTB/DFT genetic algorithm applied to Si n , n = 8-80 10.1063/1.5037159 Journal
Origin of magnetic frustration in Bi3Mn4O12(NO3) # Journal
Calculated structural and electronic interactions of the nano dye molecule Ru(4 4COOH2 2bpy) 2 (NCS) 2 (N3) with a iodide/triiodide redox shuttle 10.1016/j.cap.2017.04.013 Journal
Calculated structural and electronic interactions of the nano dye molecule Ru(4 4 -COOH - 2 2 - bpy)2(NCS)2( N3) with a iodide/triiodide redox shuttle # Journal
Stable isomers and electronic vibrational and optical properties of WS2 nano-clusters A first-principles study 10.1063/1.4968038 Journal