Emerson (United States)

Recent papers from Emerson (United States)

1. Noncovalent Interaction Energies with Phaseless Auxiliary-Field Quantum Monte CarloJournal of Chemical Theory and Computation · 2025
2. Thermal Weight Determination and Interstate Coupling in State-Averaged ADAPT-VQEJournal of Chemical Theory and Computation · 2025
3. “Gold-Standard” Δ-Machine Learned Transferable Potential for Linear AlkanesThe Journal of Physical Chemistry Letters · 2025
4. Enantioselective and Diastereoselective Synthesis of Azaspiro[n.2]alkanes by Rhodium-Catalyzed CyclopropanationsACS Catalysis · 2025
5. Multireference Equation-of-Motion Driven Similarity Renormalization Group: Theoretical Foundations and Applications to Ionized States.2025
6. Polaritonic Control of Blackbody Infrared Radiative DissociationThe Journal of Physical Chemistry Letters · 2025
7. Divergent Kinetic/Thermodynamic Selectivity in Palladium(II)-Mediated C–H Activation to Form 5- and 6-Membered PalladacyclesJournal of the American Chemical Society · 2025
8. A Survey and Experimental Study of Real-Time Scheduling Methods for 802.1Qbv TSN NetworksACM Computing Surveys · 2025
9. A perspective marking 20 years of using permutationally invariant polynomials for molecular potentialsThe Journal of Chemical Physics · 2025
10. Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C₁₄H₃₀ and Tested for C₄H₁₀ to C₃₀H₆₂Journal of Chemical Theory and Computation · 2025
11. Stable isotope equilibria in the dihydrogen-water-methane-ethane-propane system. Part 1: Path-integral calculations with CCSD(T) quality potentialsGeochimica et Cosmochimica Acta · 2025
12. Electron-Donating para-Substituent (X) Enhances the Water Oxidation Activity of the Catalyst Ru(4′-X-terpyridine)(phenanthroline-SO₃)⁺Inorganic Chemistry · 2025
13. Dynamics Calculations of the Flexibility and Vibrational Spectrum of the Linear Alkane C₁₄H₃₀, Based on Machine-Learned PotentialsThe Journal of Physical Chemistry A · 2024
14. Cobalt-Hydride-Catalyzed Alkene-Carboxylate Transposition (ACT) of Allyl CarboxylatesJournal of the American Chemical Society · 2024
15. On the nature of hydrogen bonding in the H2S dimerNature Communications · 2024
16. Resilience‐oriented load restoration method for power‐gas‐water systems considering public safety impactIET Generation Transmission & Distribution · 2024
17. Transformative ligand effects in Fe-photocatalyzed Giese-type additionsChem Catalysis · 2024
18. DFT-Based Permutationally Invariant Polynomial Potentials Capture the Twists and Turns of C₁₄H₃₀Journal of Chemical Theory and Computation · 2024
19. Δ-Machine Learning to Elevate DFT-Based Potentials and a Force Field to the CCSD(T) Level Illustrated for EthanolJournal of Chemical Theory and Computation · 2024
20. Calculations of Dissociation Dynamics of CH₃OH on a Global Potential Energy Surface Reveal the Mechanism for the Formation of HCOH; Roaming Plays a RoleThe Journal of Physical Chemistry Letters · 2024