quantum-chemistry

Documents about quantum-chemistry

• Data of "Disubstituted Ferrocenyl Iodo- and Chalcogenoalkynes as Chiral Halogen and Chalcogen Bond Donors"#499386Recherche Data Gouv Dataverse OAI Archive
• Adding a Hypothetical Novel Element 0 to the Periodic Table of Elements as Alpha - Considering a Dual Particle with 137#238705Figshare
• No P-Polymer, No Genome, No Virus: Chemistry-First RNA Carrier Diagnostics Across Non-Viral and Viral Coordinates.#191712Figshare
• Computational Quantum Mechanics of Molecular and Extended Systems#3202MIT OpenCourseWare
• Optimizing photon conversion routes in cinnamate derivatives#135311HAL (France)
• Quantum scattering pathway of the cofactorless spin-forbidden O2 addition to DPA-CoA#408525Gestión del Repositorio Documental de la Universidad de Salamanca
• Thermodynamics of protein assemblies : a contribution from new quantum and simulation tools#274077HAL (France)
• Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies#374205Gestión del Repositorio Documental de la Universidad de Salamanca
• Boron-noble gas covalent bonds in borenium and boronium compounds#947622Repositorio de Universidad Autónoma de Chile.
• Electronic supporting information to Maste et al. - The Accuracy Limit of Chemical Shift Predictions for Species in Aqueous Solution#466458TUDOdata Dataverse OAI Archive
• Accelerating Locality-Driven Integration in Quantum Chemistry with Block-Structured Matrix Multiplication#175202arXiv CS
• Spectral Quantum Chemistry and Infrared Resonance Library for Data-Driven Molecular Spectroscopy.#67451NCBI PubMed Central
• Engineering Electronic Properties of Novel Quantum Nanomaterials and Heterostructures#634788eScholarship
• Molecular Simulation Frameworks for Mechanistic Investigation of Complex Nanomaterials#983499eScholarship
• Effect of pH on optical and physicochemical properties of green synthesized carbon quantum dots (CQDs) for dye-sensitized solar cell#428836Universiti Putra Malaysia Institutional Repository
• Chemistry beyond the scale of exact diagonalization on a quantum-centric supercomputer.#135952NCBI PubMed Central
• Replication Data for: El Agente Forjador: Task-driven Agent Generation for Quantum Simulation#660959Borealis Dataverse OAI Archive
• Ultrahigh Carrier Density via Gate-Driven Band Modulation in 2D Heterostructure FETs#996312eScholarship
• Quantum Chemistry-Driven Molecular Inverse Design of Stable Isomers with Data-Free Reinforcement Learning.#25642NCBI PubMed Central
• Dataset for Multiple quantum 19F electron-nuclear double resonance (ENDOR) for distance measurements with multifluorinated spin probes#205698GRO.data Dataverse OAI Archive
• <scp>MolSym</scp>: A Python package for handling symmetry in molecular quantum chemistry#495663OSTI.gov
• Supporting Data for "Inverted Singlet-Triplet Gaps Reduce Radiative Exciton Processing Times in TADF and Hyperfluorescence Applications"#414748Figshare
• Experimental Data for: Light-induced quantum friction of carbon nanotubes in water#278176TUDOdata Dataverse OAI Archive
• Dipole moments and molecular energies of QM9, peptides, water and small molecules for MOB-ML#432762CaltechDATA
• From The Principle Of Least Action To The Conservation Of Quantum Information In Chemistry: Can One Generalize The Periodic Table?#759759PhilArchive
• Ultrafast Spectroscopy in Chemistry#495662OSTI.gov
• Development of highly luminescent and cytocompatible near-IR-emitting aqueous Ag2S quantum dots#954576Koc University Digital Collections
• Electronic supporting information to Galazzo et al. - Origin of the pH dependency of EPR parameters: The case of a protonatable nitroxide in aqueous solution#466471TUDOdata Dataverse OAI Archive
• Quantum dynamics study on the effects of vibration, translational energy and incident angle on H2 adsorption on a defective Pt(111) surface#471118Animo Repository
• Macrocycle conformational flexibility as a key to enantioselective NMR recognition#219449Repositório de Dados de Pesquisa da Unicamp Dataverse OAI Archive
• Tryptophan-gold nanoparticle interaction: A first-principles quantum mechanical study#460160Digital Commons @ Michigan Tech
• Gate Efficient Composition of Hamiltonian Simulation and Block-Encoding with its Application on HUBO, Chemistry and Finite Difference Method#789397arXiv (OAI Expanded)
• Gate Efficient Composition of Hamiltonian Simulation and Block-Encoding with its Application on HUBO, Chemistry and Finite Difference Method#793401arXiv (All)
• Multiscale mechanistic design of hydrophobic natural DES for PFAS extraction: from quantum chemistry to high-throughput screening#654532Repositorio Institucional de la Universidad de Burgos (RIUBU)
• xyz structure files of the most stable monomers of TEMPOL, 4-hydroxy-2,2,6,6-tetramethylpiperidin, cylcohexanol and the dimers of TEMPOL, TEMPO + TEMPOL and TEMPO + cyclohexanol#405720GRO.data Dataverse OAI Archive
• The Role of Entropy in Hydrogen Abstraction by tert-Butoxy Radicals: A Quantum Chemistry and Continuum Solvation Study#254042HAL (France)
• Dynamic quantum crystallography of MOFs and minerals#809993Dane Badawcze UW Dataverse OAI Archive
• CdTe quantum dot sensitized hexaniobate nanoscrolls and their photoelectrochemical properties#954620Koc University Digital Collections
• The Italian pathfinding strategy for RISC-V-based HPC: Progress within DARE-SGA1 project#464456IRIS
• Quantum fluid dynamics in the Lagrangian representation and applications to photodissociation problems#954411Koc University Digital Collections
• The convergent laboratory: when AI reasoning, autonomous experiments, high performance and quantum computing reshape chemistry#972694arXiv (All)
• Core-Excited States of Linear and Bent Uranyl Complexes: Insights from High-Energy Resolution X-ray Spectroscopy and Relativistic Quantum Chemistry#171584HAL (France)
• Density functional study of chromium oxide clusters: Structures, bonding, vibrations, and stability#463890Digital Commons @ Michigan Tech
• Computational modelling of 2D carbon-based materials with tunable electronic properties#661483Dipòsit Digital de la Universitat de Barcelona
• Calculs de chimie quantique assistés par l'apprentissage automatique#175656HAL (France)
• Effect of Microviscosity on Photostability and Singlet Oxygen Generation Quantum Yield of meso-Tetraarylporphyrins Embedded in Pluronic F127 Micelles#233004RepOD Dataverse OAI Archive
• A theoretical study of the cluster vibrations in Cr2O2 , Cr2O3 , and Cr2O4#463895Digital Commons @ Michigan Tech
• Data driven high quantum yield halide perovskite phosphors design and fabrication#784686Figshare
• Synthesis and characterization of atomically flat Cu2-xSe nanoplatelets and Ag2Se quantum dots#137487HAL (France)
• Quenching vibrations by collisions in cold traps: A quantum study for MgH+ (X-1 Sigma(+)) with He-4(S-1)#954535Koc University Digital Collections