Recent developments and applications of reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid …
K Imamura, D Yokogawa, H Sato - The Journal of Chemical Physics, 2024 - pubs.aip.org
The significance of solvent effects in electronic structure calculations has long been noted,
and various methods have been developed to consider this effect. The reference interaction …
and various methods have been developed to consider this effect. The reference interaction …
TAO-DFT with the polarizable continuum model
For the ground-state properties of gas-phase nanomolecules with multi-reference character,
thermally assisted occupation (TAO) density functional theory (DFT) has recently been found …
thermally assisted occupation (TAO) density functional theory (DFT) has recently been found …
Vibrational Self-Consistent Field (VSCF) and Post-VSCF Method Calculations Combined with the Reference Interaction Site Model Self-Consistent Field Method …
K Suda, D Yokogawa - Journal of Chemical Theory and …, 2024 - ACS Publications
Investigating vibrational behavior in solution is crucial for understanding molecular
dynamics within a solvent environment. Notably, the analysis of Raman spectra for …
dynamics within a solvent environment. Notably, the analysis of Raman spectra for …
Analytic First-Order Derivatives of CASPT2 Combined with the Polarizable Continuum Model
Y Nishimoto - Journal of Chemical Theory and Computation, 2024 - ACS Publications
The complete active space second-order perturbation theory (CASPT2) is valuable for
accurately predicting electronic structures and transition energies. However, optimizing …
accurately predicting electronic structures and transition energies. However, optimizing …
A novel nanoparticle fluorescent probe based on a water-soluble conjugated polymer for real-time monitoring of ATP fluctuation and configuration of the Golgi …
Z Geng, M Zhang, B Huang, X Zhang, Z Wang - Analytica Chimica Acta, 2024 - Elsevier
Abstract Background Adenosine 5′-triphosphate (ATP) plays an important role in cell
metabolism and has been regarded as an indicator of cell survival and damage. Golgi …
metabolism and has been regarded as an indicator of cell survival and damage. Golgi …
Quasi-degenerate extension of local N-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals
M Hayashi, M Saitow, K Uemura… - The Journal of Chemical …, 2024 - pubs.aip.org
Chemical phenomena involving near-degenerate electronic states, such as conical
intersections or avoided crossing, can be properly described using quasi-degenerate …
intersections or avoided crossing, can be properly described using quasi-degenerate …
The highly selective and sensitive fluorescent detection of SO2 based on an emissive quinoline derivative probe
J Yang, Q Huang, H Yuan, L Song, X Chen, P Shang… - Dyes and …, 2023 - Elsevier
Sulfur dioxide (SO 2) is a common global air pollutant that can cause serious air pollution
and lead to a variety of severe diseases. In this study, a tripodal quinoline-based derivative T …
and lead to a variety of severe diseases. In this study, a tripodal quinoline-based derivative T …
A Venue for Advances in Experimental and Theoretical Methods in Physical Chemistry
Since 2018, The Journal of Physical Chemistry has published over 470 articles describing
the cutting-edge development of new experimental, theoretical, and computational methods …
the cutting-edge development of new experimental, theoretical, and computational methods …