99 papers found
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Isomers in Interstellar Environments. I. The Case of Z- and E-cyanomethanimine
Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression
Efficient Production of S8 in Interstellar Ices: The Effects of Cosmic-Ray-driven Radiation Chemistry and Nondiffusive Bulk Reactions
Adsorption of H2 on amorphous solid water studied with molecular dynamics simulations
Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search
Low-Temperature Kinetic Isotope Effects in CH3OH + H → CH2OH + H2 Shed Light on the Deuteration of Methanol in Space
The Case of H2C3O Isomers, Revisited: Solving the Mystery of the Missing Propadienone
Alcohols on the Rocks: Solid-State Formation in a H3CC≡CH + OH Cocktail under Dark Cloud Conditions
Formation of Acetaldehyde on CO-Rich Ices
Copper coordination in formylglycine generating enzymes
Unfolding of DNA by co-solutes: insights from Kirkwood–Buff integrals and transfer free energies
Particle methods in natural science and engineering
Vibrational analysis of methyl cation—Rare gas atom complexes: CH3+—Rg (Rg = He, Ne, Ar, Kr)
Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates
Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design
Asymmetric Carboxycyanation of Aldehydes by Cooperative AlF/Onium Salt Catalysts: from Cyanoformate to KCN as Cyanide Source
Silicate-mediated interstellar water formation: a theoretical study
Free energy reaction root mapping of alanine tripeptide in water
Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble
Gaussian Process Regression for Transition State Search
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