검색결과 : 26건
| No. | Article |
|---|---|
| 1 |
Properties of Conjugated Materials from Quantum Chemistry Coupled to Molecular Dynamics Generated Ensembles Prentice AW, Wildman J, Galbraith I, Paterson MJ Journal of Physical Chemistry A, 124(51), 10667, 2020 |
| 2 |
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 |
| 3 |
Systematic Study of the Effect of Lower-Rim Methylation on Small Guest Binding within the Host Cavity of Calix[4]arene Murphy P, Dalgamo SJ, Paterson MJ Journal of Physical Chemistry A, 121(41), 7986, 2017 |
| 4 |
Positronic molecule calculations using Monte Carlo configuration interaction Coe JP, Paterson MJ Chemical Physics Letters, 645, 106, 2016 |
| 5 |
Transition Metal Complexes of Calix[4]arene: Theoretical Investigations into Small Guest Binding within the Host Cavity Murphy P, Dalgarno SJ, Paterson MJ Journal of Physical Chemistry A, 120(5), 824, 2016 |
| 6 |
Excited States of the Nickel Carbonyls Ni(CO) and Ni(CO)(4): Challenging Molecules for Electronic Structure Theory McKinlay RG, Almeida NMS, Coe JP, Paterson MJ Journal of Physical Chemistry A, 119(39), 10076, 2015 |
| 7 |
Toward Understanding of the Lower Rim Binding Preferences of Calix[4]arene Murphy P, McKinlay RG, Dalgamo SJ, Paterson MJ Journal of Physical Chemistry A, 119(22), 5804, 2015 |
| 8 |
Gelation Landscape Engineering Using a Multi-Reaction Supramolecular Hydrogelator System Foster JS, Zurek JM, Almeida NMS, Hendriksen WE, le Sage VAA, Lakshminarayanan V, Thompson AL, Banerjee R, Eelkema R, Mulvana H, Paterson MJ, van Esch JH, Lloyd GO Journal of the American Chemical Society, 137(45), 14236, 2015 |
| 9 |
Applying Monte Carlo configuration interaction to transition metal dimers: Exploring the balance between static and dynamic correlation Coe JP, Murphy P, Paterson MJ Chemical Physics Letters, 604, 46, 2014 |
| 10 |
Elucidating the Ring Inversion Mechanism(s) for Biscalixarenes Murphy P, Dalgarno SJ, Paterson MJ Journal of Physical Chemistry A, 118(36), 7986, 2014 |