computational-chemistry

Documents about computational-chemistry

• Computational Studies of Molecular Motion and Chemical Reactivity Across Crystalline and Solution-Phase Environments#651635eScholarship
• <b>SPARC</b> AL Package#220436Figshare
• Pond skippers and proteins: A quantum mechanical approach to intermolecular interactions#685214Iowa State University Digital Repository
• Interview with ORCA Winner Xiao Cheng Zeng; UNL Chemistry; Computational/Theoretical; Nebraska Ice & Gold Nanocages#294183DigitalCommons@University of Nebraska
• Modelado y Estabilización de Elementos Masa 125 a 450 Propuesta Neutron2 y Neutron3#191672Figshare
• Development and understanding of catalytic functionalization of amides and other organic molecules#247967Ora Oxford University Research
• SOC parentage python script and database#309718RODARE
• Computational Nanobody Design for Oligomeric Amyloid-beta#673222İzmir Yüksek Teknoloji Enstitüsü
• Development of novel chloride-selective membrane carriers#211645Ora Oxford University Research
• Five phases of formamide formed from 0.1 to 1.8 GPa#192163Springer Nature OA
• Multimetallic Nanomaterials for Electrocatalytic Oxygen Evolution Reaction#634789eScholarship
• Machine Learning for Simulating Photophysics in Nanomaterials#634890eScholarship
• General, Data-Driven Representations and Algorithms for Catalyst Design and Discovery#634804eScholarship
• Utility-scale quantum computational chemistry#628080arXiv (OAI Expanded)
• Utility-scale quantum computational chemistry#629942arXiv (All)
• Delocalization and geometries in the P-function of thiophosphinic derivatives: tautomerism and supramolecular interactions#192164Springer Nature OA
• Computational approaches to chemical hazard assessment#679072OpenAlex
• DIHEDRAL ANGLE DISTRIBUTION ANALYSIS: THERMODYNAMICS, STATISTICS, AND IMPLEMENTATION#200253Digital Commons @ Michigan Tech
• Density embedding and other electronic structure methods for condensed phase chemistry#228563RUcore, Rutgers University Community Repository
• Computational Biology and Chemistry with AI and ML#722624PhilArchive
• Nonlinear Algebra in Quantum Chemistry#634787eScholarship
• Unraveling Electron Density Reorganization: Energy Decomposition Analysis for Intermolecular Interactions and Electronic Excitations#634972eScholarship
• Accelerating Computational Chemistry Algorithms: towards Accurate Binding Free Energies#232630Open Research
• Symmetry and automation in computational chemistry#241309UR Research
• Catalytic Mechanisms of Non-Heme Fe(II) and 2-Oxoglutarate-Dependent Enzymes: A Computational Perspective#325464Digital Commons @ Michigan Tech
• Models, Parameterization, and Software: Epistemic Opacity in Computational Chemistry#777129PhilArchive
• Mechanistic insights into Organoboron chemistry from a computational perspective#978772DIALNET OAI Articles
• MULTI-MODAL CHARACTERIZATION OF ALPHA-SYNUCLEIN AND ITS BINDING PARTNERS ACROSS CONFORMATIONAL STATES#929469ScholarlyCommons
• <b>A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules</b>#337303Figshare
• Electronic supporting information to Ebbert et al. - Solvent-controlled separation of integratively self-sorted Pd2LA2LB2 coordination cages#466456TUDOdata Dataverse OAI Archive
• Appendix: Examination of the Employment Environment for Computational Chemistry#285477OpenAlex
• Computational data as the fuel for AI in chemistry.#923405NCBI PubMed Central
• High Performance Computing in Chemistry : report of the joint research project: High Performance Computing in Chemistry - HPC-Chem ; funded by the Federal Ministry for Education and Research (BMBF) ; period: 1 March 2001 - 29 February 2004#129677DataCite
• Computational Quantum Mechanics of Molecular and Extended Systems#3202MIT OpenCourseWare
• Streamlining Drug Discovery with the Aid of Artificial Intelligence and Physics-Based Modeling#220308EliScholar
• Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT#683954eScholarship
• Comparison of multiple Amber force fields and development of improved protein backbone parameters#7047OpenAlex
• Calculating Kinetic Barriers for Electrocatalytic Reactions Using a Hybrid Implicit/Explicit Electrolyte Model#625701LSU Digital Commons
• Advancing Atomistic Simulations of Solid Materials via Data-Driven Approaches#634774eScholarship
• Photochemistry of (‐)‐Levoglucosenone: Norrish Type I Reaction and Photoinduced Electron Transfer Processes#153842HAL (France)
• Electronic appendix to thesis: Disentangling solvation and structural response in quantitative calculations of spectroscopic parameters#286306TUDOdata Dataverse OAI Archive
• Involvement of Nickel Carbonites in the Formation of Oxalate: a Combined Experimental and Computational Study#365178Radar OAI Repository
• Training and test dataset for Cu-C-O EMLP#661912Figshare
• Computational screening of MOFs for acetylene separation#955247Koc University Digital Collections
• Molecular Simulation Frameworks for Mechanistic Investigation of Complex Nanomaterials#983499eScholarship
• Intramolecular sensitization of americium luminescence in solution: shining light on short-lived forbidden 5f transitions#612047eScholarship
• Chemistry on quantum computers with virtual quantum subspace expansion#620012eScholarship
• Ammonia Electrooxidation Reaction using Transition Metal based Catalysts Towards Hydrogen Production: An Experimental and Computational Approach#280691KFUPM ePrints
• Identification of novel CLK1 inhibitors by computational fragment-based ligand design, co-crystallization, chemical synthesis and structure activity relationships#436226HAL (France)
• Computational applications in secondary metabolite discovery (CAiSMD) 2026: focus on secondary metabolites towards drug discovery#676177Europe PMC