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The design and development of GPU accelerated algorithms for ab initio integrals and integral derivatives illustrated on ab initio quantum and hybrid QM/MM dynamics
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An Ab Initio density functional study of the structure and stability of transition metal ozone complexes
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Borophene and Graphene for Non-Enzymatic Biosensor- ab-initio study
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Ab-initio investigation of the antimony-vacancy complex and related defects in germanium
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Molecular selectivity by host-guest methods
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Molecular mechanism of action of tyrocidine antimicrobial peptides using NMR spectroscopy and computational techniques
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Molecular dynamics simulations of the electrical conductivities of high temperature metallurgical slags
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Investigating the Interaction of Chitin in Organic Electrolyte Solutions Using Molecular Dynamics
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Molecular Dynamics Investigation of Interfacial Interactions and Wettability in Coal–SiO2–Water Three-Phase Systems
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The development of hybrid quantum classical computational methods for carbohydrate and hypervalent phosphoric systems
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In Silico Molecular Docking of Marine Drugs Against Cancer Proteins
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In Silico Molecular Docking Analysis of Natural Pyridoacridines as Anticancer Agents
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Comprehensive Analysis Reveals Potential Molecular Targets in Juvenile Dermatomyositis
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Ab-initio study of the beryllium-sulphur and beryllium-nitrogen co-doped graphene for nanoelectronic and optoelectronic devices
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Correction to: Encapsulation of interstellar molecules inside fullerenes: A molecular capture perspective
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A BTT-Based Colorimetric Dual Sensor for Hg(II) and Selected Anions with Molecular Logic Operations
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AI-Enhanced Design of Nitro-Pyrimidine-Loaded SLNs: Integrating Molecular Modeling, and Biological Characterization for Cancer Therapy
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Synthesis, X‐Ray Analysis, Anticancer Activity, Computational, and in Silico Studies of New Thiophene Pyrazole Conjugates
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Accurate Evaluation of the Direction-Dependent Mechanical Properties of Ideal Single Crystals: A Comparative Ab Initio Study
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Assessment of Antimicrobial Activity, Membrane Integrity, and Oxidative Stress of Green Synthesized Silver Nanoparticles: In Vitro and Molecular Docking Studies
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A Computational and Experimental Study of the Conformers of Pyrrolidinium Ionic Liquid Cations Containing an Ethoxy Group in the Alkyl Side Chain
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Evaluation of the Phytochemical Composition, Antioxidant Activity, and Enzyme Inhibitory Potential of Salvia heldreichiana Within the Framework of Molecular Docking and CAVER Tunnel Analysis
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Correction: Efficient dye degradation, antimicrobial behavior and molecular docking analysis of gold (Au) and cellulose nanocrystals (CNC)-doped strontium oxide nanocomposites
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Molecular engineering of diphenylamine-based co-sensitizers for enhanced photovoltaic performance in DSSCs: Achieving a 33 percent improvement over N719
