The Journal of Chemical Physics is an international journal that publishes cutting edge research in all areas of modern physical chemistry and chemical physics. The Journal also publishes brief communications of significant new findings, perspectives on the latest advances in the field, and Special Topics.
We have investigated the impact of microsolvation on shape-type resonance states of nucleobases, taking cytosine as a case study. To characterize the resonance position and decay width of the ...
We have reanalyzed the rich plethora of ground state configurations of the asymmetric Wigner bilayer system that we had recently published in a related diagram of states [Antlanger et al., Phys. Rev. ...
The cooperative emission of interacting nanocrystals is an exciting topic fueled by recent reports of superfluorescence and superradiance in assemblies of perovskite nanocubes. Several studies ...
The fewest switches surface hopping (FSSH) method proposed by Tully in 1990 [Tully, J. Chem. Phys. 93 , 1061 (1990)]—along with its many later variations—forms the basis for most practical ...
Alec E. Sigurdarson, Yorick L. A. Schmerwitz et al.
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on ...
Conventional theories of weak polyelectrolytes are either computationally prohibitive to account for the multidimensional inhomogeneity of polymer ionization in a liquid environment or oversimplistic ...
Tensor networks have historically proven to be of great utility in providing compressed representations of wave functions that can be used for the calculation of eigenstates. Recently, it has been ...
We present a novel approach for systematically exploring the conformational space of small molecules with multiple internal torsions. Identifying unique conformers through a systematic conformational ...
This study investigated the improvement of the electro-optical properties of a liquid crystal (LC) cell fabricated through brush coating using graphene oxide (GO) doping. The physical deformation of ...
