computational-chemistry

Documents about computational-chemistry

• Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.#933147QsarDB
• Extending the Limits of Quantitative Proteome Profiling with Data-Independent Acquisition and Application to Acetaminophen-Treated Three-Dimensional Liver Microtissues#403259OpenAlex
• Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory#676042eScholarship
• A Fixed-Charge Model for Alcohol Polarization in the Condensed Phase, and Its Role in Small Molecule Hydration#983597eScholarship
• Rigid-Flexible Dual-Network Aerogel Microfiber/Nanofiber Sponge with Warmth Retention and Electromagnetic Shielding#192968Figshare
• Rigid-Flexible Dual-Network Aerogel Microfiber/Nanofiber Sponge with Warmth Retention and Electromagnetic Shielding#192969Figshare
• Rigid-Flexible Dual-Network Aerogel Microfiber/Nanofiber Sponge with Warmth Retention and Electromagnetic Shielding#192970Figshare
• Schiff-Base-Bridged Cyclodextrin-Modified Carbon Nitride for Efficient Sacrificial-Agent-Free Photocatalytic H₂O₂ Production#620227Figshare
• Effect of filler dispersion on microwave properties of carbon fiber–polyurethane composites in the X-band#664991Figshare
• Large-scale computational screening of MOF membranes and MOF-based polymer membranes for H2/N2 separations#955696Koc University Digital Collections
• RECENT ADVANCES IN STRUCTURE-BASED DRUG DESIGN AND COMPUTATIONAL APPROACHES IN MEDICINAL CHEMISTRY FOR NOVEL THERAPEUTIC DEVELOPMENT#20952DataCite
• RECENT ADVANCES IN STRUCTURE-BASED DRUG DESIGN AND COMPUTATIONAL APPROACHES IN MEDICINAL CHEMISTRY FOR NOVEL THERAPEUTIC DEVELOPMENT#20953DataCite
• Carbonate Protection Regulates Effective Preservation of Labile Active Substances over a Centennial Time Scale in a Carbonate-Type Lake#458420Figshare
• Deep-seated Gravitational Slope Deformations of the Friuli Venezia Giulia region (Southern Alps, Italy)#635019Figshare
• Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.#933043QsarDB
• Development of hypersonic flow solver with an open-source software#269384OpenMETU
• Propriedades estruturais e eletrônicas de cianopoliinos no meio interestelar: um estudo teórico-computacional aplicado à Astroquímica e à Eletrônica Molecular#672233Repositório da UFES
• Integrating Flame Retardancy and Recyclability through Molecularly Synergistic Design: Dual-Dynamic Thermosetting Polymers Based on Diels–Alder Chemistry#273674Figshare
• Integrating Flame Retardancy and Recyclability through Molecularly Synergistic Design: Dual-Dynamic Thermosetting Polymers Based on Diels–Alder Chemistry#273675Figshare
• Reactive Chemistry at the Unrestricted Coupled Cluster Level: High-Throughput Calculations for Training Machine Learning Potentials#363807Figshare
• Probing multi-dimensional composition spaces in search of strong metallic alloys#612198eScholarship
• <b>LoRTIA Plus: a chemistry-agnostic, feature-first software package for long-read transcriptome annotation</b>Item#658788Figshare
• Classification of drug molecules considering their IC(50) values using mixed-integer linear programming based hyper-boxes method#934620Koc University Digital Collections
• Design and Development of Peptide Inhibitors Targeting Alpha-Synuclein for Parkinson’s Disease#246148DigitalCommons@Kennesaw State University
• Green bond proceeds and environmental project portfolio alignment: an auditable evidence-mapping framework for impact assessment follow-up using World Bank Finances one and projects data#298347Figshare
• Molecular modeling and ligand docking for Solute Carrier (SLC) transporters#996253eScholarship
• Heterointerface-Induced Charge Transfer Kinetics in Sputtered MoTe₂–MoS₂ Nanocomposite for High-Performance Ambient NO₂ Detection#300599Figshare
• One Topological Operator, One Exactness Parameter: Unifying Active Biological Nematics and Black-Hole Horizons#438682Figshare
• Computational screening of metal-organic frameworks for membrane-based CO2/N-2/H2O separations: best materials for flue gas separation#955336Koc University Digital Collections
• Chemistry of Class 1 CRISPR-Cas effectors: Binding, editing, and regulation#619952eScholarship
• Acceleration of finite rate chemistry in laminar reacting flow simulations using an artificial neural network#679496OpenMETU
• Circumventing the phonon bottleneck by multiphonon-mediated hot exciton cooling at the nanoscale#492119eScholarship
• Accelerating electron diffraction analysis using graph neural networks and attention mechanisms#624294eScholarship
• Leveraging unlabeled SEM datasets with self-supervised learning for enhanced particle segmentation#983601eScholarship
• Dataset connected to the project "Cross-species bioanalytical assessment of the oxidative stress and xenobiotic metabolism modes of action for environmental water samples – a multi-layered approach to testing and modelling"#407461api.researchdata.se
• Robust electron counting for direct electron detectors with the Back-propagation counting method#970610eScholarship
• Supplementary Dataset and Computational Details Supporting the Main Article Entitled: Microscopic Mechanisms and Dual Pathways of 5f Electron Itinerancy Tuned by Ligand Chemistry and Pressure in Paramagnetic Uranium Dipnictides#402180Figshare
• Single-Phase White Phosphor via Energy Transfer from Ce³⁺ to Sm³⁺/Tb³⁺ in Ca₃LuAl₃B₄O₁₅ for High-Quality UV LEDs#320109Figshare