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W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry Approaches

W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry Approaches
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Wiley Interdiscip , Group Elements , Gaussian Inc , Argonne National Laboratory , Be An Exchange , Thermochemical Network , Wonderful Chemical , Computer Aided Chemical Engineering , Active Thermochemical Tables , Values Based , Cost Effective Approximations , Main Group Elements , Practical Guide , Larger Basis Sets , Explicitly Correlated Coupled Cluster Theory , Dixon Composite , Chapter One , Thermochemical Properties Across , Periodic Table , Composite Approach , Chemically Diverse Training Sets , Are They More Accurate , Based Composite Wavefunction Methods Parametrized , Chemically Diverse Training , Correlation Consistent Basis Sets , Valence Correlation ,

Geminal-atom catalysis for cross-coupling

Single-atom catalysts (SACs) have well-defined active sites, making them of potential interest for organic synthesis1–4. However, the architecture of these mononuclear metal species stabilized on solid supports may not be optimal for catalysing complex molecular transformations owing to restricted spatial environment and electronic quantum states5,6. Here we report a class of heterogeneous geminal-atom catalysts (GACs), which pair single-atom sites in specific coordination and spatial proximity. Regularly separated nitrogen anchoring groups with delocalized π-bonding nature in a polymeric carbon nitride (PCN) host7 permit the coordination of Cu geminal sites with a ground-state separation of about 4 Å at high metal density8. The adaptable coordination of individual Cu sites in GACs enables a cooperative bridge-coupling pathway through dynamic Cu–Cu bonding for diverse C–X (X = C, N, O, S) cross-couplings with a low activation barrier. In si ....

Faust Akl , Ra Van Bekkum , S Development , Gaussian Inc , International Organization For Standardization , Rg Development Of The Colle Salvetti , Organic Synthesis , Transition Metal Catalysts , Catalyzed Cross Coupling Reactions , Van Bekkum , Chemicals Through Heterogeneous Catalysis , Del Zotto , Infrared Spectroscopy , Synchrotron Radiat , Cycle Assess ,

Multistate Energy Decomposition Analysis of Molecular Excited States

Multistate Energy Decomposition Analysis of Molecular Excited States
acs.org - get the latest breaking news, showbiz & celebrity photos, sport news & rumours, viral videos and top stories from acs.org Daily Mail and Mail on Sunday newspapers.

El Salvador , South Korea , United States , City Of , United Kingdom , Van Gisbergen , Diabatic States , J Diabatic States , Fonseca Guerra , Theory Of Intermolecular , Gaussian Inc , K Molecular Orbital Studies Of Hydrogen Bonds , Oxford University Press , Oh Energy , Energy Splittings , Energy Partitioning Procedure For Molecular , K New Energy Decomposition Scheme For Molecular , Weak Hydrogen , Lg Energy , Shenzhen Bay Laboratory , A Natural Energy Decomposition Analysis , A Tale Of Variational Energy Decomposition Analysis , Intermolecular Energy Decomposition Analysis , K Dispersion Energy , Mj Development , Dj Energy ,

OpenEye Scientific and Gaussian Collaboration Expands Quantum Chemistry Calculations

SANTA FE, N.M., and WALLINGFORD, Conn., March 9, 2022 OpenEye Scientific and Gaussian – both of which are leading computational chemistry software ....

Michael Frisch , Openeye Orion , Anthony Nicholls , Amazon Web Service , Gaussian Inc , Openeye Scientific , Orion Gaussian Module ,

OpenEye Scientific and Gaussian Collaboration Expands Quantum Chemistry Calculations

/PRNewswire/ OpenEye Scientific and Gaussian – both of which are leading computational chemistry software companies – today announced that OpenEye s Orion®. ....

United States , Michael Frisch , Josh Segal , Openeye Orion , James Hess , Anthony Nicholls , Gaussian Inc , Orion Gaussian Module , Eye Scientific , Openeye Scientific ,