Ultra-broadband absorber and perfect thermal emitter for high-efficiency solar energy absorption and conversion
H Yuan, Y Yi, Q Song, Z Yi, T Sun, C Tang, Q Zeng… - Renewable Energy, 2024 - Elsevier
This study proposes a pyramid-shaped solar absorber designed with multi-layered Ti-SiO 2
ring stacked. The structure achieves an average absorption efficiency of 98.03% over the …
ring stacked. The structure achieves an average absorption efficiency of 98.03% over the …
Dynamic vertical triplet energies: Understanding and predicting triplet energy transfer
A computational approach for modeling and predicting triplet energy sensitization of organic
molecules is described, which involves sampling the instantaneous, vertical energy gaps …
molecules is described, which involves sampling the instantaneous, vertical energy gaps …
Mechanistic Investigation, Wavelength-Dependent Reactivity, and Expanded Reactivity of N–Aryl Azacycle Photomediated Ring Contractions
Under mild blue-light irradiation, α-acylated saturated heterocycles undergo a
photomediated one-atom ring contraction that extrudes a heteroatom from the cyclic core …
photomediated one-atom ring contraction that extrudes a heteroatom from the cyclic core …
Evidence for Dearomatizing Spirocyclization and Dynamic Effects in the Quasi-stereospecific Nitrogen Deletion of Tetrahydroisoquinolines
Selectivity in organic chemistry is generally presumed to arise from energy differences
between competing selectivity-determining transition states. However, in cases where static …
between competing selectivity-determining transition states. However, in cases where static …
Synthetically Relevant Post-Transition State Bifurcation Leading to Diradical and Zwitterionic Intermediates: Controlling Nonstatistical Kinetic Selectivity through …
A post-transition state surface intersection (PTSSI) between radical and zwitterionic states
that causes a bifurcation in the reaction pathway was discovered through density functional …
that causes a bifurcation in the reaction pathway was discovered through density functional …
Prediction of collector flotation performance based on machine learning and quantum chemistry: A case of sulfide minerals
Flotation, as one of the most important separation technologies in the 21st century, enables
the large-scale utilization of mineral resources. The development of high-performance …
the large-scale utilization of mineral resources. The development of high-performance …
Evaluating Cost and Accuracy in Two-Point Complete Basis Set Extrapolation Schemes Using Efficient Diffuse Basis Sets
A widely used procedure for obtaining the complete basis set (CBS) limit of an electronic
structure method is to extrapolate results from a sequence of correlation-consistent basis …
structure method is to extrapolate results from a sequence of correlation-consistent basis …
Rearrangement, Elimination, and Ring-Opening Reactions of Cyclopropyl-Substituted Nitrenium Ions: A Computational and Experimental Investigation
D Hong, DE Falvey - The Journal of Organic Chemistry, 2024 - ACS Publications
N-(4-Biphenylyl)-N-cyclopropyl nitrenium ion 5 and N-benzyl-N-cyclopropyl nitrenium ion (6)
were generated through photolysis of their corresponding N-aminopyridinium ion …
were generated through photolysis of their corresponding N-aminopyridinium ion …
Post‐Transition State Bifurcation Controls Torsional Selectivity in Radical Addition of Allenes
RK Wu, SQ Zhang, X Hong - Chemistry–A European Journal, 2024 - Wiley Online Library
Post‐transition state bifurcation (PTSB) has received wide attention in the field of reaction
mechanism research due to its role in producing nonstatistical reaction selectivity, which …
mechanism research due to its role in producing nonstatistical reaction selectivity, which …
Building a New Platform for Significantly Improving Performance of Hartree–Fock and CCSD (T) Correlation Energy Based on Two-Point Complete Basis Set …
Z **, Y Ding, X Tian - The Journal of Physical Chemistry A, 2024 - ACS Publications
The leading cause of high expense in gold standard coupled cluster theory is that
calculations of electronic energies converge exceedingly slowly with an increased basis set …
calculations of electronic energies converge exceedingly slowly with an increased basis set …