Periodic F-defects on the MgO surface as potential single-defect catalysts with non-linear optical properties

Reply to the Comment on “Realization of Lewis Basic Sodium Anion in the NaBH3− Cluster”

“…Correspondence deciphering chemical bonding in non-trivial clusters, [34][35][36][37][38][39][40][41][42][43][44][45][46][47] molecules [48,49] and solids. [50][51][52][53][54] Advantage of the AdNDP method is in its capability to reproduce illustrative Lewis-like structure accepted by broad chemical audience while QTAIM approach is meaningful for those having solid background in theoretical chemistry.T herefore,weemphasize that AdNDP is more appropriate for studying the bonding picture in such compounds.I ta lso worth mentioning that that AdNDP results are also almost independent of method and basis set.…”

Boron‐Made N2: Realization of a B≡B Triple Bond in the B2Al3− Cluster

“…To understand the nature of the B-B interaction and test the presence of the triple bond in the GM structure, we turn to an in-depth analysis of its bonding using Adaptive Natural Density Partitioning (AdNDP) method [41] which was designed to produce illustrative Lewis-like bonding patterns in molecules [42][43] , clusters [44][45][46][47][48][49][50] and solids [51][52] . It was previously found that AdNDP is basis-set and method independent.…”

Reply to the Comment on “Realization of Lewis Basic Sodium Anion in the NaBH3− Cluster”

“…In our original work, we corroborated the Na − :→B assignment, which was based on the minimum‐energy rupture analysis, with both QTAIM and AdNDP analysis. The AdNDP (Adaptive Natural Density Partitioning) method has been very successful in deciphering chemical bonding in non‐trivial clusters, molecules and solids . Advantage of the AdNDP method is in its capability to reproduce illustrative Lewis‐like structure accepted by broad chemical audience while QTAIM approach is meaningful for those having solid background in theoretical chemistry.…”

“…deciphering chemical bonding in non-trivial clusters, [34][35][36][37][38][39][40][41][42][43][44][45][46][47] molecules [48,49] and solids. [50][51][52][53][54] Advantage of the AdNDP method is in its capability to reproduce illustrative Lewis-like structure accepted by broad chemical audience while QTAIM approach is meaningful for those having solid background in theoretical chemistry.T herefore,weemphasize that AdNDP is more appropriate for studying the bonding picture in such compounds.I ta lso worth mentioning that that AdNDP results are also almost independent of method and basis set.…”