Theoretical & computational chemistry
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208 studies
- Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension
- HyGAL: Characterizing the Galactic ISM with observations of hydrides and other small molecules
- Characterization of Thermal Recovery Activation in Fast Photochromic Flavoprotein Charge-Transfer Complexes.
- Contrasting Lone-Pair Stereochemistry in Sb³⁺ and Bi³⁺ Chalcogenides: Implications for Structure and Phonon Transport
- Mag4: An Automated First-Principles Workflow to Extract Magnetic Interactions, from Pair Couplings to Four-Spin Ring Exchange
- A Bio‐Based Chiroptical Overcrowded Alkene From Flavanone: Photoreactivity and Theoretical Investigation
- A multiscale study to characterize SHAPE probe/ RNA molecules pre-reactive complex and its role in initiating the SHAPE reaction
- Leveraging bioinformatics approaches for drug repositioning in space radiation protection
- meso -Tetra(bifluorenyl)porphyrins functionalized with Ru(dppe) 2 Cl alkynyl complexes: remarkable organometallic photosensitizers with strong nonlinear absorption properties
- FastNano Liquid: An Automated Platform for Small‐Angle X‐ray Scattering‐Based Materials Discovery
- Probing radiation forces acting on acoustic bubbles using digital in-line holography
- Space‐Based Observation of Decadal Variations of Ammonium Sulfate Aerosols Over Northern China
- More is not always better: Dissociative photoionization limits the EUV absorbing photoacid generator pentafluorophenyl triflate in photolithography
- Mono-substituted isotopologues of HC₃N: characterization of the resonance systems for the ¹³C-and ¹⁵N-species
- Gas-Phase Far-Infrared and Rotational Spectroscopy of 1-and 2-Cyanonaphthalene: Experiment and Theory
- Unexpected Shortening of the Excited State Lifetime of Oxybenzone Radical Cation upon Excitation of the Band Origin
- An 18-year record of atmospheric sulphur dioxide (SO₂) derived from IASI measurements
- Photoisomerisable zero-field Co(II) single-ion magnets with azo-functionalized sulfonamide ligands: synthesis, crystal structure, magnetism and light-induced switching
- Assessment of CO₂ adsorption capacity in Wollastonite using atomistic simulation
- A comparison of the binding of linear chain-linked nitroxides to cyclodextrins and cucurbiturils
- Differentiation of β-phosphorylated nitroxide diastereoisomers by complexation with cyclodextrins: an EPR and cyclic voltammetry study
- Strategy For Steganography and Information Encryption-Decryption Using Fs Laser-Created Luminescence in Organic Solids
- Uptake of CO₂ by choline acetate under ambient conditions: an NMR study and the role of hydration
- Exploitation of Complex Abelian Point Groups in Quantum-Chemical Calculations
- Swift heavy ion processing of CH₃CN ices: Structure and implications for Titan’s lower atmosphere nitrile chemistry