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Cover Image, Volume 40, Issue 14
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25479
Subject(s) - computer science , citation , atomic orbital , formalism (music) , cover (algebra) , information retrieval , library science , physics , art , quantum mechanics , engineering , mechanical engineering , musical , visual arts , electron
Exploring potential energy surfaces of excited states (ESs) is necessary for a full understanding of photochemical reactions. Although this task has become a standard practice for organic molecules, it is still very challenging when it comes to the study of transition metal complexes (TMCs). Juan Sanz García and colleagues on page 1420 present a new formalism based on the computation of the overlap between natural transition orbitals (NTOs.) The NTO‐based approach proves to follow, unambiguously, a state of interest during ES optimizations of coordination complexes, even in cases that are problematic for standard methods. (DOI: 10.1002/jcc.25800 )