quantum-chemistry

Documents about quantum-chemistry

• Excited-state vibronic coherences and intramolecular charge transfer dynamics of the photoinactive cyanobacteriochrome NpF2164g5#612238eScholarship
• Gas-phase structure and conformational flexibility of nitroguaiacols: Rotational spectroscopy and quantum chemistry investigations#124321HAL (France)
• Rapid Hepatobiliary Excretion of Micelle-Encapsulated/Radiolabeled Upconverting Nanoparticles as an Integrated Form#450646S-Space: Seoul National University
• Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes#463880Digital Commons @ Michigan Tech
• The quantum structure of anionic hydrogen clusters#955330Koc University Digital Collections
• Acoustic Cavitation-Induced Unfolding and Solubilization of Velvet Antler Protein for Antioxidant Peptide Release: Substrate Modification Kinetics, Quantum Chemistry, and Keap1/Nrf2-Associated Cellular Responses.#295166NCBI PubMed Central
• Raw data for: "Nuclear Quantum Effects Have a Significant Impact on UV/Vis Absorption Spectra of Chromophores in Water"#466462TUDOdata Dataverse OAI Archive
• Theoretical and Experimental Exploration of the Physico-Chemical and Spectroscopic Properties of Protactinium (V)#635123HAL (France)
• NH2- in a cold ion trap with He buffer gas: Ab initio quantum modeling of the interaction potential and of state-changing multichannel dynamics#955391Koc University Digital Collections
• Temperature control in dissipative cavities by entangled dimers#955808Koc University Digital Collections
• Modelling of excited state proton transfer in in fluorescent dyes#68276HAL (France)
• State- and Property-Specific Quantum Chemistry and Physics I : Framework for the Many-Electron Calculation of Properties of Discrete and of Resonance States / by Cleanthes A. Nicolaides#658389Deutsche Nationalbibliothek
• Cooling and quenching of (MgH+)-Mg-24(X-1 Sigma(+)) by He-4(S-1) in a Coulomb trap: A quantum study of the dynamics#934858Koc University Digital Collections
• Bosonic helium droplets with cationic impurities: onset of electrostriction and snowball effects from quantum calculations#954403Koc University Digital Collections
• Activation of methane by U+ studied by guided ion beam tandem mass spectrometry and quantum chemistry#612217eScholarship
• Novel and Convenient Synthesis of 2,7-Dialkyl-1,8-dihydro- A s-indacenesÂ-#948037Repositorio de Universidad Autónoma de Chile.
• In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back#203244OpenAlex
• Meso-2,3-dimercaptosuccinic acid: from heavy metal chelation to CdS quantum dots#954530Koc University Digital Collections
• Highly luminescent and cytocompatible cationic Ag2S NIR-emitting quantum dots for optical imaging and gene transfection#954774Koc University Digital Collections
• Tracking Thermal Transport in Colloidal Quantum Dot Films Using <em>in Situ</em> Time-Resolved X-ray Diffraction#495544OSTI.gov
• Natural chlocarbazomycins as potential adenosine A1 receptor antagonists: ligand-based and structure-based virtual screening, quantum chemical analysis and CNS MPO study#341614Springer Nature OA
• Ab initio quantum dynamics with very weak van der Waals interactions: structure and stability of small Li-2((1)Sigma(+)(g))-(He)(n) clusters#954412Koc University Digital Collections
• Modeling Xanthophyll Excited States via Cost-Effective Quantum Chemistry methods and Property-Based Diabatization#294291Figshare
• Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package#996338eScholarship
• Molecular layering and CO₂ selectivity in graphene-supported natural deep eutectic solvent films: An in-silico investigation#263456Repositorio Institucional de la Universidad de Burgos (RIUBU)
• Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)$$_3$$3(Dmp)(His124)(Trp122)]$$^+$$+ in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study#274347HAL (France)
• Cation-cation contact pairing in water: Guanidinium#612151eScholarship
• Vibrational cooling of spin-stretched dimer states by He buffer gas: quantum calculations for Li(2)(a (3)Sigma(+)(u)) at ultralow energies#954432Koc University Digital Collections
• Emission tunable, cyto/hemocompatible, near-IR-emitting Ag2S quantum dots by aqueous decomposition of DMSA#954629Koc University Digital Collections
• Intramolecular Hydrogen Bond in Pyridine Schiff Bases as Ancillary Ligands of Re(I) Complexes Is a Switcher between Visible and NIR Emissions: A Relativistic Quantum Chemistry Study#225248Repositorio UNAB
• Seawater carbonate chemistry and effective photochemical quantum yield, calcification, photosynthesis and UV inhibition of Emiliania huxleyi (CS-369) during experiments, 2011#245915DataCite
• Impact of reaction variables and PEI/L-cysteine ratio on the optical properties and cytocompatibility of cationic Ag2S quantum dots as NIR bio-imaging probes#934987Koc University Digital Collections
• Propriedades estruturais e eletrônicas de cianopoliinos no meio interestelar: um estudo teórico-computacional aplicado à Astroquímica e à Eletrônica Molecular#672233Repositório da UFES
• Ultrafast Nanoimaging of Carrier Funneling in Composition-Graded Semiconductor Nanowires#624354eScholarship
• Nanoscale Compositional and Strain Gradients Enable High‐Speed and Amplitude‐Resolved Pyroelectric Sensing#624341eScholarship
• Low-temperature spin dynamics in lithium aluminum ferrite thin films: From cubic anisotropy to TLS-limited coherence#675820eScholarship
• Circumventing the phonon bottleneck by multiphonon-mediated hot exciton cooling at the nanoscale#492119eScholarship
• Seawater carbonate chemistry, calcification rate, oxygen production, maximum quantum yield, symbiont density, chlorophyll concentration and crystal width of Halimeda macroloba, Halimeda cylindracea and Marginopora vertebralis during experiments, 2011#230690DataCite