Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

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Items 601–700 of 1,008

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5. Highly enantioselective construction of tertiary thioethers and alcohols via phosphine-catalyzed asymmetric γ-addition reactions of 5H-thiazol-4-ones and 5H-oxazol-4-ones: scope and mechanistic understandings
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6. Universality of photoelectron circular dichroism in the photoionization of chiral molecules
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7. Sulfoxide Synthase versus Cysteine Dioxygenase Reactivity in a Nonheme Iron Enzyme
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8. Control over Charge Separation by Imine Structural Isomerization in Covalent Organic Frameworks with Implications on CO 2 Photoreduction
   Daniel Streater, Eric R. Kennehan, Denan Wang, Christian Fiankor, Liangji Chen, Chongqing Yang, Bo Li, Daohua Liu, Faysal Ibrahim, Ive Hermans et al. · 2024 · Journal of the American Chemical Society
9. Dinuclear Cu(I) molecular electrocatalyst for CO2-to-C3 product conversion
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10. On the Mechanism of (PCP)Ir-Catalyzed Acceptorless Dehydrogenation of Alkanes: A Combined Computational and Experimental Study
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11. Aromaticity of Distorted Benzene Rings: Exploring the Validity of Different Indicators of Aromaticity
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14. Theoretical investigation of substituted anthraquinone dyes
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15. Transferable Potentials for Phase Equilibria. 10. Explicit-Hydrogen Description of Substituted Benzenes and Polycyclic Aromatic Compounds
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16. A Model for the pH-Dependent Selectivity of the Oxygen Reduction Reaction Electrocatalyzed by N-Doped Graphitic Carbon
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17. Protodeboronation of (Hetero)Arylboronic Esters: Direct versus Prehydrolytic Pathways and Self-/Auto-Catalysis
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18. What Can Tell the Topological Analysis of ELF on Hydrogen Bonding?
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19. Assessment of noncollinear spin-flip Tamm–Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane
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20. Calculation of the Si–H bond energies for the monohydride phase of Si(100)
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21. Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states
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22. Natures of optical absorption transitions and excitation energy dependent photostability of diketopyrrolopyrrole (DPP)-based photovoltaic copolymers
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31. The Interaction of Benzene with Chloro- and Fluoromethanes: Effects of Halogenation on CH/π Interaction
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32. Accurate static polarizabilities by density functional theory: assessment of the PBE0 model
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37. Substituent Effects on the [N–I–N]+ Halogen Bond
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38. DFT Study of Quercetin Activated Forms Involved in Antiradical, Antioxidant, and Prooxidant Biological Processes
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39. Hydrogen-bonded acetic acid dimers: Anharmonic coupling and linear infrared spectra studied with density-functional theory
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40. Relative Stabilities of Three Low-Energy Tautomers of Cytosine: A Coupled Cluster Electron Correlation Study
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41. Reactivity of Cr+(6S,4D), Mn+(7S,5S), and Fe+(6D,4F): Reaction of Cr+, Mn+, and Fe+ with Water
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42. Density Functional Theory Treatment of Electron Correlation in the Nuclear−Electronic Orbital Approach
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43. Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds
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44. Effect of homonuclear boron bonds in the adsorption of DNA nucleobases on boron nitride nanosheets
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45. Double-substitution-based diagnostics for coupled-cluster and Møller–Plesset perturbation theory
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46. Polarization Consistent Basis Sets. 4: The Elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar
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47. Si3Oy ( y=1–6 ) Clusters: Models for Oxidation of Silicon Surfaces and Defect Sites in Bulk Oxide Materials
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48. Force field parameters for carbohydrates
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49. Trapping White Phosphorus within a Purely Organic Molecular Container Produced by Imine Condensation
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50. Mechanism of the Ullmann Biaryl Ether Synthesis Catalyzed by Complexes of Anionic Ligands: Evidence for the Reaction of Iodoarenes with Ligated Anionic CuI Intermediates
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51. Effects of basis set and electron correlation on the calculated interaction energies of hydrogen bonding complexes: MP2/cc-pV5Z calculations of H2O–MeOH, H2O–Me2O, H2O–H2CO, MeOH–MeOH, and HCOOH–HCOOH complexes
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54. Mechanistic Study on the Production of Hydrogen Peroxide in the Anthraquinone Process
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59. Theoretical Analysis of Concerted and Stepwise Mechanisms of Diels−Alder Reaction between Butadiene and Ethylene
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60. Density functional description of transition structures using nonlocal corrections. Silylene insertion reactions into the hydrogen molecule
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61. Barrier heights for H‐atom abstraction by HȮ2 from n‐butanol—A simple yet exacting test for model chemistries?
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