Cox Group Publications

A unified machine-learning framework for ab initio multiscale modeling of liquids

AT Bui, SJ Cox

Proc. Natl. Acad. Sci. USA 123, e2610049123 (2026)

Molecular interpretability of the bulk electrochemical impedance of concentrated electrolytes

CJ Fairchild, SJ Cox, B Rotenberg, T Sayer

arXiv:2607.02316 (2026)

Wetting transparency of graphene across length scales: Macroscopic transparency but nanoscopic mirror-like behavior

Y Wang, Y Litman, M Cho, SJ Cox, M Bonn

Chem 12, 103023 (2026)

Nanoconfined superionic water is a molecular superionic

SW Coles, A Hajibabaei, V Kapil, XR Advincula, C Schran, SJ Cox, A Michaelides

Sci. Adv. 12, eadz6392 (2026)

Roles of Bulk and Surface Thermodynamics in the Selective Adsorption of a Confined Azeotropic Mixture

KLY Zhou, AT Bui, SJ Cox

J. Phys. Chem. B 130, 4455 (2026)

Dielectrocapillarity for exquisite control of fluids

AT Bui, SJ Cox

Nat. Commun. 17, 2661 (2026)

A first-principles approach to electromechanics in liquids

AT Bui, SJ Cox

J. Phys: Condens. Matter 37, 285101 (2025)

Momentum tunnelling between nanoscale liquid flows

B Coquinot, AT Bui, D Toquer, A Michaelides, N Kavokine, SJ Cox, L Bocquet

Nature Nanotech. 20, 397 (2025)

Learning classical density functionals for ionic fluids

AT Bui, SJ Cox

Phys. Rev. Lett. 134, 148001 (2025)

Symmetry Breaking in the Superionic Phase of Silver Iodide

A Hajibabaei, WJ Baldwin, G Csányi, SJ Cox

Phys. Rev. Lett. 134, 026306 (2025)

Crumbling Crystals: On the Dissolution Mechanism of NaCl in Water

N O'Neill, C Schran, SJ Cox, A Michaelides

Phys. Chem. Chem. Phys. 26, 42 (2024)

Revisiting the Green–Kubo relation for friction in nanofluidics

AT Bui, SJ Cox

J. Chem. Phys. 161, 201102 (2024)

A classical density functional theory for solvation across length scales

AT Bui, SJ Cox

J. Chem. Phys. 161, 104103 (2024)

Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes

G Pireddu, C Fairchild, S Niblett, SJ Cox, B Rotenberg

Proc. Natl. Acad. Sci. USA 121, e2318157121 (2024)

The limit of macroscopic homogeneous ice nucleation at the nanoscale

JA Hayton, MB Davies, TF Whale, A Michaelides, SJ Cox

Faraday Discuss. 249, 210 (2024)

Remembering the Work of Phillip L. Geissler: A Coda to His Scientific Trajectory

GR Bowman, SJ Cox, C Dellago, KH DuBay, JD Eaves, DA Fletcher, LB Frechette, M Grünwald, K Klymko, J Ku, AK Omar, E Rabani, DR Reichman, JR Rogers, AM Rosnik, GM Rotskoff, AR Schneider, N Schwierz, DA Sivak, S Vaikuntanathan, S Whitelam, A Widmer-Cooper

Annu. Rev. Phys. Chem. 74, 1 (2023)

Classical Quantum Friction at Water-Carbon Interfaces

AT Bui, FL Thiemann, A Michaelides, SJ Cox

Nano Letters 23, 580 (2023)

A theory for the stabilization of polar crystal surfaces by a liquid environment

SJ Cox

J. Chem. Phys. 157, 094701 (2022)

Dielectric response of thin water films: a thermodynamic perspective

SJ Cox, PL Geissler

Chem. Sci. 13, 9102 (2022)

Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?

D Atherton, A Michaelides, SJ Cox

J. Chem. Phys. 156, 164501 (2022)

How do interfaces alter the dynamics of supercooled water?

P Gasparotto, M Fitzner, SJ Cox, GC Sosso, A Michaelides

Nanoscale 14, 4254 (2022)

Quadrupole-mediated dielectric response and the charge-asymmetric solvation of ions in water

SJ Cox, KK Mandadapu, PL Geissler

J. Chem. Phys. 154, 244502 (2021)

Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries

L Wang, J Chen, SJ Cox, L Liu, GC Sosso, N Li, P Gao, A Michaelides, E Wang, X Bai

Phys. Rev. Lett. 126, 136001 (2021)

Macroscopic surface charges from microscopic simulations

T Sayer, SJ Cox

J. Chem. Phys. 153, 164709 (2020)

Dielectric response with short-ranged electrostatics

SJ Cox

Proc. Natl. Acad. Sci. USA 117, 19746 (2020)

Computing Surface Acidity Constants of Proton Hopping Groups from Density Functional Theory-Based Molecular Dynamics: Application to the SnO2(110)/H2O Interface

M Jia, C Zhang, SJ Cox, M Sprik, J Cheng

J. Chem. Theor. Comput. 16, 6520 (2020)

Assessing long-range contributions to the charge asymmetry of ion adsorption at the air–water interface

SJ Cox, DG Thorpe, PR Shaffer, PL Geissler

Chem. Sci. 11, 11791 (2020)

Finite field formalism for bulk electrolyte solutions

SJ Cox, M Sprik

J. Chem. Phys. 151, 064506 (2019)

Stabilization of AgI's polar surfaces by the aqueous environment, and its implications for ice formation

T Sayer, SJ Cox

Phys. Chem. Chem. Phys. 21, 14546 (2019)

Ice is born in low-mobility regions of supercooled liquid water

M Fitzner, GC Sosso, SJ Cox, A Michaelides

Proc. Natl. Acad. Sci. USA 116, 2009 (2019)