March - 2020

Analytical calculation of the solvent‐accessible surface area and its nuclear gradients by stereogra

DOI: 10.1002/jcc.26191 Journal of Computational Chemistry In this article, we explore an alternative to the analytical Gauss–Bonnet...

Rationally Designed Long-Wavelength Absorbing Ru(II) Polypyridyl Complexes as Photosensitizers for P

DOI: 10.1021/jacs.9b13620 Journal of the American Chemical Society The utilization of photodynamic therapy (PDT) for the treatment of...

Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic

DOI: 10.1002/qua.26193 International journal of Quantum chemistry We investigate here the lowest‐energy (spin‐conserving) excitation...

Understanding the properties of dithienylethenes functionalized for supramolecular self-assembly: a

DOI:10.1039/C9CP06590C Physical Chemistry Chemical Physics A dithienylethene (DTE) photochromic compound functionalized by...

Toward the Mechanistic Understanding of the Additives’ Role on Ammonium Nitrate Decomposition: Calci

DOI: 10.1021/acsomega.9b03964 Journal of the American Chemical Society The reaction mechanism involved in the decomposition of ammonium...

Chemical Theory and Modelling Group