Schran C - Search Results

1

Introduction to machine learning potentials for atomistic simulations.

Thiemann FL, O'Neill N, Kapil V, Michaelides A, Schran C. Thiemann FL, et al. Among authors: schran c. J Phys Condens Matter. 2024 Dec 6;37(7). doi: 10.1088/1361-648X/ad9657. J Phys Condens Matter. 2024. PMID: 39577092 Review.

2

Crumbling crystals: on the dissolution mechanism of NaCl in water.

O'Neill N, Schran C, Cox SJ, Michaelides A. O'Neill N, et al. Among authors: schran c. Phys Chem Chem Phys. 2024 Oct 30;26(42):26933-26942. doi: 10.1039/d4cp03115f. Phys Chem Chem Phys. 2024. PMID: 39417378 Free PMC article.

3

The wetting of H2O by CO2.

Brookes SGH, Kapil V, Schran C, Michaelides A. Brookes SGH, et al. Among authors: schran c. J Chem Phys. 2024 Aug 28;161(8):084711. doi: 10.1063/5.0224230. J Chem Phys. 2024. PMID: 39193944

4

Quasi-one-dimensional hydrogen bonding in nanoconfined ice.

Ravindra P, Advincula XR, Schran C, Michaelides A, Kapil V. Ravindra P, et al. Among authors: schran c. Nat Commun. 2024 Aug 24;15(1):7301. doi: 10.1038/s41467-024-51124-z. Nat Commun. 2024. PMID: 39181894 Free PMC article.

5

Theoretical infrared spectroscopy of protonated methane isotopologues.

Beckmann R, Schran C, Brieuc F, Marx D. Beckmann R, et al. Among authors: schran c. Phys Chem Chem Phys. 2024 Sep 11;26(35):22846-22852. doi: 10.1039/d4cp02295e. Phys Chem Chem Phys. 2024. PMID: 39171731

6

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water.

O'Neill N, Shi BX, Fong K, Michaelides A, Schran C. O'Neill N, et al. Among authors: schran c. J Phys Chem Lett. 2024 Jun 13;15(23):6081-6091. doi: 10.1021/acs.jpclett.4c01030. Epub 2024 May 31. J Phys Chem Lett. 2024. PMID: 38820256 Free PMC article.

7

The Interplay of Solvation and Polarization Effects on Ion Pairing in Nanoconfined Electrolytes.

Fong KD, Sumić B, O'Neill N, Schran C, Grey CP, Michaelides A. Fong KD, et al. Among authors: schran c. Nano Lett. 2024 Apr 9;24(16):5024-30. doi: 10.1021/acs.nanolett.4c00890. Online ahead of print. Nano Lett. 2024. PMID: 38592099 Free PMC article.

8

Origin of dielectric polarization suppression in confined water from first principles.

Dufils T, Schran C, Chen J, Geim AK, Fumagalli L, Michaelides A. Dufils T, et al. Among authors: schran c. Chem Sci. 2023 Dec 4;15(2):516-527. doi: 10.1039/d3sc04740g. eCollection 2024 Jan 3. Chem Sci. 2023. PMID: 38179530 Free PMC article.

9

Quantum Nuclear Delocalization and its Rovibrational Fingerprints.

Simkó I, Schran C, Brieuc F, Fábri C, Asvany O, Schlemmer S, Marx D, Császár AG. Simkó I, et al. Among authors: schran c. Angew Chem Int Ed Engl. 2023 Oct 9;62(41):e202306744. doi: 10.1002/anie.202306744. Epub 2023 Aug 31. Angew Chem Int Ed Engl. 2023. PMID: 37561837

10

Onset of Rotational Decoupling for a Molecular Ion Solvated in Helium: From Tags to Rings and Shells.

Davies JA, Schran C, Brieuc F, Marx D, Ellis AM. Davies JA, et al. Among authors: schran c. Phys Rev Lett. 2023 Feb 24;130(8):083001. doi: 10.1103/PhysRevLett.130.083001. Phys Rev Lett. 2023. PMID: 36898117

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