Results 31 to 40 of about 6,048 (214)
NNAIMQ: A neural network model for predicting QTAIM charges
The Journal of Chemical Physics, 2022 Atomic charges provide crucial information about the electronic structure of a molecular system. Among the different definitions of these descriptors, the one proposed by the Quantum Theory of Atoms in Molecules (QTAIM) is particularly attractive given its invariance against orbital transformations although the computational cost associated with their ...
Miguel Gallegos +2 more
openaire +3 more sources
Angewandte Chemie, EarlyView.Discovery of polymorphism in solid tris(p‐tolyl)antimony(III) highlighted short, direct antimony‐antimony contacts, with interatomic separation shorter than the sum of the van der Waals radii, and calculated interaction energy of ca. 26 kJ mol−1 that includes a significant dispersion component.
Imogen Suh +12 more
wiley +2 more sources
7-Norbornyl Cation Fact or Fiction? A QTAIM-DI-VISAB Computational Study
, 2016 QTAIM-DI-VISAB analyses were used to characterize the bonding of the ‘nonclassical' 7-norbornyl cation and its rearrangement transitions states.
Nick H. Werstiuk (1899952)
core +2 more sources
Chemical Physics Impact, 2023 Nitrogen and hydrogen binding in three types of Peters systems (borane, alkyl, and silyl) is investigated in this work. Peters systems are studied in the perspective of an environmentally friendly ammonia synthesis alternative to the Haber-Bosch process.
Andrej Hlinčík +2 more
doaj +1 more source
Ambiphilic Ligand Stabilization of Aluminum(I) Fragments: Halides, Cations, and a Hydride
Angewandte Chemie, EarlyView.Stabilization of elusive aluminum(I) halides in the framework of an ambiphilic ligand is reported. The unique bonding situation at the trigonal‐bipyramidal aluminum center is analyzed, and the coordination chemistry and Al(I)Br transfer reactivity of the complexes are presented.
Charlotte S. V. Weiß +1 more
wiley +2 more sources
Prediction of Redox Potentials, Electronic Properties, and Spectroscopic Characteristics of Hydrogen Atoms Covalently Bonded to Palladium [PDF]
Hydrogen, Fuel Cell & Energy StorageVarious properties of hydrogen atoms covalently bonded to palladium are predicted for four states of molecular palladium hydride including singlet neutral, triplet neutral, cation, and anion PdH2.
Azadeh Khademi +2 more
doaj +1 more source
Crystals, 2020 The Zn(II) complex of salen-like scaffold [Zn(sal)](H2O) was synthesized and characterized by elemental analysis, IR, UV–Vis, and 1H-NMR spectroscopic techniques. The structure of complex was confirmed by single crystal X-ray diffraction studies.
Mohammad Usman +7 more
doaj +1 more source
Next generation QTAIM for scoring molecular wires in E-fields for molecular electronic devices [PDF]
, 2019 The National Natural Science Foundation of China is acknowledged, project approval number: 21673071. The One Hundred Talents Foundation of Hunan Province are gratefully acknowledged for the support of S.J. and S.R.K. The Royal Society is thanked by S.J.,
van Mourik, Tanja +11 more
core +1 more source
Example data set for NG-QTAIM eigenvector-following trajectories: rotary f-NAIBP motor
, 2023 Example dataset for NG-QTAIM eigenvector following trajectories: the F-NAIBP molecular rotary motor.Full details of dataset in README ...
Kirk, Steven Robert, Jenkins, Samantha
core +1 more source
Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM
Molecules, 2019 Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH3 complex. Differences between using the SR-ZORA
Shuman Li +5 more
doaj +1 more source