화학공학소재연구정보센터
검색결과 : 142건
No. Article
1 Next-generation quantum theory of atoms in molecules for the ground and excited state of DHCL
Tian T, Xu TL, Kirk SR, Filatov M, Jenkins S
Chemical Physics Letters, 717, 91, 2019
2 Next generation QTAIM for the design of quinone-based switches
Tian T, Xu T, van Mourik T, Fruchtl H, Kirk SR, Jenkins S
Chemical Physics Letters, 722, 110, 2019
3 Explanation of the role of hydrogen bonding in the structural preferences of small molecule conformers
Wang LL, Azizi A, Xu TL, Kirk SR, Jenkins S
Chemical Physics Letters, 730, 206, 2019
4 The directional bonding of [1.1.1]propellane with next generation QTAIM
Bin X, Xu T, Kirk SR, Jenkins S
Chemical Physics Letters, 730, 506, 2019
5 Stress Tensor Eigenvector Following with Next-Generation Quantum Theory of Atoms in Molecules: Excited State Photochemical Reaction Path from Benzene to Benzvalene
Malcomson T, Azizi A, Momen R, Xu TL, Kirk SR, Paterson MJ, Jenkins S
Journal of Physical Chemistry A, 123(38), 8254, 2019
6 Chirality-Helicity Equivalence in the S and R Stereoisomers: A Theoretical Insight
Xu TL, Li JH, Momen R, Huang WJ, Kirk SR, Shigeta Y, Jenkins S
Journal of the American Chemical Society, 141(13), 5497, 2019
7 Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer
Li JH, Xu TL, Ping Y, van Mourik T, Fruchtl H, Kirk SR, Jenkins S
Chemical Physics Letters, 696, 42, 2018
8 A vector-based representation of the chemical bond for the substituted torsion of biphenyl
Li JH, Huang WJ, Xu TL, Kirk SR, Jenkins S
Chemical Physics Letters, 702, 32, 2018
9 The 3-D bonding morphology of the infra-red active normal modes of benzene
Huang WJ, Xu TL, Kirk SR, Jenkins S
Chemical Physics Letters, 710, 31, 2018
10 QTAIM and stress tensor bond-path framework sets for the ground and excited states of fulvene
Huang WJ, Xu T, Kirk SR, Filatov M, Jenkins S
Chemical Physics Letters, 713, 125, 2018