computational-chemistry

Documents about computational-chemistry

• Correction to Cerium Tetrakis(tropolonate) and Cerium Tetrakis(acethylacetonate) Are Not Diamagnetic but Temperature-Independent Paramagnets#1015691eScholarship
• Ab Initio Insights into Molecular Magnetism#300547edoc-Server
• XChem_v1#367011e-cienciaDatos Dataverse OAI Archive
• Reproducible Polymer Simulations with the Multiscale Polymer Toolkit (MuPT)#780696Figshare
• Evaluating the Chemical Reactivity of DFT-Simulated Liquid Water with Hydrated Electrons via the Dual Descriptor#495660OSTI.gov
• CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields#7032OpenAlex
• First principles methods using CASTEP#6943OpenAlex
• COMPUTATIONAL DESIGN OF INNOVATIVE INTERLAYERS TO ENHANCE ELECTROLYTE ELECTRODE INTERFACE STABILITY IN LITHIUM METAL BATTERIES#191240KFUPM ePrints
• Sulfation enabled dynamic activation and single-atom extraction against SO₂ poisoning#614863Figshare
• Design, synthesis, and reactivity of a boron-based Lewis superacid: a combined computational and experimental study#680952UBIRA ETheses
• Redox Chemistry and Photophysics of the [V(dgpy)₂]^3+/2+ Redox Pair#220426Figshare
• Redox Chemistry and Photophysics of the [V(dgpy)₂]^3+/2+ Redox Pair#220427Figshare
• Supporting Data for "Inverted Singlet-Triplet Gaps Reduce Radiative Exciton Processing Times in TADF and Hyperfluorescence Applications"#414748Figshare
• Solvent Assisted Excited State Proton Transfer in Indigo Carmine Investigated by Two-Dimensional Electronic-Vibrational Spectroscopy#619863eScholarship
• Carrying a Generative Peptide Design Workflow to Measurement at the Keap1–Nrf2 Interface#624470Figshare
• Spiro-Confined Brønsted Acid Catalyst for Stereoselective Cationic Polymerization of Vinyl Ethers (ACS Catalysis)#337304Figshare
• Computational workflow: molecular dynamics and ECD calculations of Naproxen#469612Repositório de Dados de Pesquisa da Unicamp Dataverse OAI Archive
• Mapping the Franck-Condon Active Modes of Flavin#492191ScholarWorks@GSU
• Computational studies of ion transport in polymer electrolytes#957936Louisiana Tech Digital Commons
• Proton Adsorption on Single-Atom Catalysts: Insights from Electrostatic Interaction Decomposition#207978Yoda MOAI Feed
• Supporting Data for: Insights into the Degradation Mechanism of Aqueous LiMn2O4-Cathode Interfaces by Computational Vibrational Spectroscopy#990122TUDOdata Dataverse OAI Archive
• Computational dataset for Trm5 methyltransferase dynamics and catalysis#307491Dane Badawcze UW Dataverse OAI Archive
• Quantum scattering pathway of the cofactorless spin-forbidden O2 addition to DPA-CoA#408525Gestión del Repositorio Documental de la Universidad de Salamanca
• CHARMM36m: an improved force field for folded and intrinsically disordered proteins#7033OpenAlex
• A Simulation-Based Analysis of Dolomite, Lactic Acid, and Carbon Dioxide for Potential Carbon Sequestration Application#319612Animo Repository
• COMPASS: A Computational Pipeline to Identify Linkers Predicting Ubiquitinable PROTAC‐Induced Ternary Complexes#670047HAL (France)
• Isomeric Product Detection in the Heterogeneous Reaction of Hydroxyl Radicals with Aerosol Composed of Branched and Linear Unsaturated Organic Molecules#612144eScholarship
• Next-generation Janus kinase inhibitors: Integrating synthetic innovation, structural biology, and computational design for precision drug discovery#4503Europe PMC
• Gelation and aqueous solubility of small molecules with excipients: prediction using fluorimetric and computational methods#928699University of Nottingham Repository
• Machine learning for catalyst and reaction media optimization#254142HAL (France)
• Nature Counts to Three: Universal Mg-Pinch Motif Polarizes the Cleaved Bond in NTP-Processing Enzymes#482319Gestión del Repositorio Documental de la Universidad de Salamanca
• Computational modelling of 2D carbon-based materials with tunable electronic properties#661483Dipòsit Digital de la Universitat de Barcelona
• Structure–property correlations in ester- and carboxyl–functionalized curcuminoids: A combined experimental and theoretical study#248366Repositorio UNAB
• Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes#973154arXiv (All)
• Energy-level alignment of vacancy-ordered halide double perovskites#670123HAL (France)
• N5-Scaling Excited-State-Specific Perturbation Theory.#814587eScholarship
• Supporting data for “Data-Driven Revision of the Exchange-Correlation Energy and Potential in Density Functional Theory”#311431Figshare
• Excited-state vibronic coherences and intramolecular charge transfer dynamics of the photoinactive cyanobacteriochrome NpF2164g5#612238eScholarship
• Dataset for "Accelerating High-Throughput Catalyst Screening by Direct Generation of Equilibrium Adsorption Structures"#210826Figshare
• Electronic Structure and Symmetry: Impact on Vibrational Spectra of Small Clusters#387416DigitalCommons@Kennesaw State University
• CDK12 Inhibitors in Myotonic Dystrophy Type I#614846Figshare
• Effects of timolol treatment on pancreatic antioxidant enzymes in streptozotocin-induced diabetic rats: an experimental and computational study#955455Koc University Digital Collections
• Serial-femtosecond crystallography reveals how a phytochrome variant couples chromophore and protein structural changes#634706eScholarship
• Chapter 3 Variants of Gentlest Ascent Dynamics for Transition States#486519Directory of Open Access Books
• Advanced Nb-Based MOF-Supported Co/Pt Nanocatalyst for Sustainable Hydrogen Production from Sodium Borohydride#192988Figshare
• In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back#203244OpenAlex
• Inter-Droplet Electric Fields Drive Water Redox Chemistry in Microdroplets#427082Figshare
• Inter-Droplet Electric Fields Drive Water Redox Chemistry in Microdroplets#427083Figshare
• Oxidative Deboronation of Organic Boron-Containing Molecules by Oxidants HOX or Oxygen: Computational Mapping of Mechanistic Alternatives#445421Figshare
• Structural and antigen-binding surface definition of an anti-CD93 monoclonal antibody for the treatment of degenerative vascular eye diseases#676952HAL (France)