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GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
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January 2019 |
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Ground and Excited States Of OH–(H2O)n Clusters
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July 2015 |
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An Approach to Estimate the Binding Energy of Interstellar Species
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July 2018 |
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Automated exploration of the low-energy chemical space with fast quantum chemical methods
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January 2020 |
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Binding energies: New values and impact on the efficiency of chemical desorption
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March 2017 |
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Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide
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January 2018 |
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Cassini Ion and Neutral Mass Spectrometer: Enceladus Plume Composition and Structure
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March 2006 |
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Considerations Regarding Interstellar Molecules
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July 1937 |
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Ab Initio Study of the Isomeric Equilibrium of the HCN···H2O and H2O···HCN Hydrogen-Bonded Clusters
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August 2006 |
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Application of the Electrostatically Embedded Many-Body Expansion to Microsolvation of Ammonia in Water Clusters
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April 2008 |
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Electron Binding Energies of Aqueous Alkali and Halide Ions: EUV Photoelectron Spectroscopy of Liquid Solutions and Combined Ab Initio and Molecular Dynamics Calculations
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May 2005 |
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Binding Energies of Hexahydrated Alkaline Earth Metal Ions, M 2+ (H 2 O) 6 , M = Mg, Ca, Sr, Ba: Evidence of Isomeric Structures for Magnesium
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March 1999 |
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Quantum Mechanical Simulations of the Radical–Radical Chemistry on Icy Surfaces
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March 2022 |
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Small Charged Water Clusters: Cations
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April 1999 |
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Microwave Detection of Interstellar Formaldehyde
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March 1969 |
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Binding Energies of Interstellar Molecules on Crystalline and Amorphous Models of Water Ice by Ab Initio Calculations
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November 2020 |
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Unusual Chemical Processes in Interstellar Chemistry: Past and Present
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December 2021 |
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ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
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January 2014 |
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Interaction of the NH 2 Radical with the Surface of a Water Droplet
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September 2015 |
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Ab initio studies of cyclic water clusters (H 2 O) n , n =1–6. I. Optimal structures and vibrational spectra
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December 1993 |
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Mechanisms of the Formation of Adenine, Guanine, and Their Analogues in UV-Irradiated Mixed NH 3 :H 2 O Molecular Ices Containing Purine
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August 2017 |
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Structure and Stability of Water Clusters (H 2 O) n , n = 8−20: An Ab Initio Investigation
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November 2001 |
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Low-mass nitrogen-, oxygen-bearing, and aromatic compounds in Enceladean ice grains
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October 2019 |
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The Molpro quantum chemistry package
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April 2020 |
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High level ab initio binding energy distribution of molecules on interstellar ices: Hydrogen fluoride
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December 2020 |
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Quantum Chemical Investigations on Molecular Clusters
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October 2014 |
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Detection of Water in Interstellar Regions by its Microwave Radiation
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February 1969 |
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A Computational and Experimental View of Hydrogen Bonding in Glycerol Water Clusters
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March 2022 |
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Macromolecular organic compounds from the depths of Enceladus
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June 2018 |
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Evidence for the Molecular Origin of Some Hitherto Unidentified Interstellar Lines
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June 1940 |
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Atlas of putative minima and low-lying energy networks of water clusters n = 3–25
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December 2019 |
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Insights into the Structures, Energetics, and Vibrations of Monovalent Cation−(Water) 1 - 6 Clusters †
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April 2004 |
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Thymine and Other Prebiotic Molecules Produced from the Ultraviolet Photo-Irradiation of Pyrimidine in Simple Astrophysical Ice Analogs
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October 2013 |
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
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August 2021 |
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Accurate Predictions of Water Cluster Formation, (H 2 O) n =2−10
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November 2010 |
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Mechanisms for the formation of thymine under astrophysical conditions and implications for the origin of life
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April 2016 |
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Water clusters: Contributions of binding energy and entropy to stability
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November 1993 |
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Cation, Anion, and Radical Isomers of C 4 H 4 N: Computational Characterization and Implications for Astrophysical and Planetary Environments
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February 2020 |
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The Rotational Spectrum of the Water-Hydroperoxy Radical (H2O-HO2) Complex
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March 2006 |
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Formation of the methyl cation by photochemistry in a protoplanetary disk
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June 2023 |
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Photochemistry and Photophysics of n -Butanal, 3-Methylbutanal, and 3,3-Dimethylbutanal: Experimental and Theoretical Study
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November 2011 |
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Theoretical study of HCN–water interaction: five dimensional potential energy surfaces
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January 2017 |
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Spectroscopic studies of anion complexes and clusters: A microscopic approach to understanding anion solvation
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January 2003 |
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Mechanism for the abiotic synthesis of uracil via UV-induced oxidation of pyrimidine in pure H2O ices under astrophysical conditions
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September 2010 |
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Binding in Radical-Solvent Binary Complexes: Benchmark Energies and Performance of Approximate Methods
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February 2013 |
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Do Hydroxyl Radical−Water Clusters, OH(H 2 O) n , n = 1−5, Exist in the Atmosphere?
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December 2006 |
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Detection of N H 3 Molecules in the Interstellar Medium by Their Microwave Emission
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December 1968 |
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Radical hydrogen bonding: Origin of stability of radical-molecule complexes
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October 2007 |
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The condensation and vaporization behavior of H2O: CO ices and implications for interstellar grains and cometary activity
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November 1988 |
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On the Nature of Interactions of Radicals with Polar Molecules
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November 2013 |
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Prebiotic Astrochemistry and the Formation of Molecules of Astrobiological Interest in Interstellar Clouds and Protostellar Disks
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March 2020 |
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Chemistry and charge transfer phenomena in water cluster cations
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November 1997 |
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Binding Energy of Molecules on Water ice: Laboratory Measurements and Modeling
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July 2016 |
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Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods
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May 2012 |
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Theoretical Study of Microscopic Solvation of Ammonia in Water Clusters: NH3(H2O)n,n= 3, 4
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October 2002 |
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Binding Energy of the Benzene−Water Cluster Cation: An Ar-Mediated IR Photodissociation Study
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October 2004 |
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A Three-phase Approach to Grain Surface Chemistry in Protoplanetary Disks: Gas, Ice Surfaces, and Ice Mantles of Dust Grains
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November 2019 |
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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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April 2017 |
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Spectroscopy of Radicals, Clusters, and Transition States Using Slow Electron Velocity-Map Imaging of Cryogenically Cooled Anions
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April 2023 |
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Global minima of water clusters (H2O)n, n≤21, described by an empirical potential
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April 1998 |
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Ammonia−Water Cation and Ammonia Dimer Cation
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June 2009 |
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Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C 4 H 2 + , C 6 H 2 + and C 6 H 4 + and their formation paths from acetylene and its fragments
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January 2015 |