Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
A theoretical insight into the role of counter anions and their interactions in nitropentaamminecobalt(III) toward linkage isomerism-induced photochemical motion
来源期刊:International Journal of Quantum ChemistryDOI:10.1002/QUA.25929
Atomic pseudopotentials for reproducing π-orbital electron behavior in sp 2 carbon atoms
来源期刊:International Journal of Quantum ChemistryDOI:10.1002/QUA.25914
Carbene triel bonds between TrR3 (Tr = B, Al) and N‐heterocyclic carbenes
来源期刊:International Journal of Quantum ChemistryDOI:10.1002/QUA.25867
Charged-cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water
来源期刊:International Journal of Quantum ChemistryDOI:10.1002/QUA.25801
Chemical machine learning with kernels: The impact of loss functions
来源期刊:International Journal of Quantum ChemistryDOI:10.1002/QUA.25872