Paterson MJ - Search Results

1

Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone.

Hutton L, Moreno Carrascosa A, Prentice AW, Simmermacher M, Runeson JE, Paterson MJ, Kirrander A. Hutton L, et al. Among authors: paterson mj. J Chem Phys. 2024 May 28;160(20):204307. doi: 10.1063/5.0203667. J Chem Phys. 2024. PMID: 38814011

2

A systematic construction of configuration interaction wavefunctions in the complete CI space.

Prentice AW, Coe JP, Paterson MJ. Prentice AW, et al. Among authors: paterson mj. J Chem Phys. 2019 Oct 28;151(16):164112. doi: 10.1063/1.5123129. J Chem Phys. 2019. PMID: 31675885

3

Towards high-resolution X-ray scattering as a probe of electron correlation.

Moreno Carrascosa A, Coe JP, Simmermacher M, Paterson MJ, Kirrander A. Moreno Carrascosa A, et al. Among authors: paterson mj. Phys Chem Chem Phys. 2022 Oct 12;24(39):24542-24552. doi: 10.1039/d2cp02933b. Phys Chem Chem Phys. 2022. PMID: 36193799

4

Efficient Computation of Two-Electron Reduced Density Matrices via Selected Configuration Interaction.

Coe JP, Moreno Carrascosa A, Simmermacher M, Kirrander A, Paterson MJ. Coe JP, et al. Among authors: paterson mj. J Chem Theory Comput. 2022 Nov 8;18(11):6690-6699. doi: 10.1021/acs.jctc.2c00738. Epub 2022 Oct 5. J Chem Theory Comput. 2022. PMID: 36198067 Free PMC article.

5

Modular Approach to Selected Configuration Interaction in an Arbitrary Spin Basis: Implementation and Comparison of Approaches.

Prentice AW, Coe JP, Paterson MJ. Prentice AW, et al. Among authors: paterson mj. J Chem Theory Comput. 2023 Dec 26;19(24):9161-9176. doi: 10.1021/acs.jctc.3c00897. Epub 2023 Dec 7. J Chem Theory Comput. 2023. PMID: 38061390 Free PMC article.

6

Excited-state van der Waals potential energy surfaces for the NO A2Σ+ + CO2X1Σg+ collision complex.

Craciunescu L, Liane EM, Kirrander A, Paterson MJ. Craciunescu L, et al. Among authors: paterson mj. J Chem Phys. 2023 Sep 28;159(12):124303. doi: 10.1063/5.0165769. J Chem Phys. 2023. PMID: 38127380

7

Properties of Conjugated Materials from Quantum Chemistry Coupled to Molecular Dynamics Generated Ensembles.

Prentice AW, Wildman J, Galbraith I, Paterson MJ. Prentice AW, et al. Among authors: paterson mj. J Phys Chem A. 2020 Dec 24;124(51):10667-10677. doi: 10.1021/acs.jpca.0c07213. Epub 2020 Dec 15. J Phys Chem A. 2020. PMID: 33320005

8

Intramolecular Nitrofuran Diels-Alder Reactions: Extremely Substituent-Tolerant Cycloadditions via Asynchronous Transition States.

Cowie TY, Veguillas M, Rae RL, Rougé M, Żurek JM, Prentice AW, Paterson MJ, Bebbington MWP. Cowie TY, et al. Among authors: paterson mj. J Org Chem. 2017 Jul 7;82(13):6656-6670. doi: 10.1021/acs.joc.7b00781. Epub 2017 Jun 20. J Org Chem. 2017. PMID: 28574257

9

Targetable Mechanical Properties by Switching between Self-Sorting and Co-assembly with In Situ Formed Tripodal Ketoenamine Supramolecular Hydrogels.

Foster JS, Prentice AW, Forgan RS, Paterson MJ, Lloyd GO. Foster JS, et al. Among authors: paterson mj. ChemNanoMat. 2018 Aug;4(8):853-859. doi: 10.1002/cnma.201800198. Epub 2018 Jun 22. ChemNanoMat. 2018. PMID: 31032176 Free PMC article.

10

A Concerted Redox- and Light-Activated Agent for Controlled Multimodal Therapy against Hypoxic Cancer Cells.

Liu J, Prentice AW, Clarkson GJ, Woolley JM, Stavros VG, Paterson MJ, Sadler PJ. Liu J, et al. Among authors: paterson mj. Adv Mater. 2023 May;35(19):e2210363. doi: 10.1002/adma.202210363. Epub 2023 Mar 22. Adv Mater. 2023. PMID: 36787500

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