THE COMPUTATIONAL NANOMATERIALS LABORATORY
2022
Evaporation of Water Nanodroplets on Heated Surfaces: Does Nano Matter?
L. Ruiz Pestana, T. Head-Gordon
ACS Nano, 16 (3), 3563-3572
Reaction Kinetics of Supplementary Cementitious Materials in Reactivity Tests
S. Ramanathan, L. Ruiz Pestana, P. Suraneni
Cement, 8, 100022
2020
Strong Anisotropy in Liquid Water Upon Librational Excitation Using Terahertz Laser Fields
F. Novelli, L. Ruiz Pestana, K.C. Bennett, F. Sebastiani, E.M. Adams, N. Stavrias, T. Ockelmann, A. Colchero, C. Hoberg, G. Schwaab, T. Head-Gordon, and M. Havenith
The Journal of Physical Chemistry B, 124 (24), 4989-5001
Trials and Tribulations of a "Rookie" Assistant Professor
L. Ruiz Pestana
Matter, 2 (3), 511-513
2019
Diels-Alder Reactions in Water Are Determined by Microsolvation
L. Ruiz Pestana, H. Hao, T. Head-Gordon
Nano Letters, 20 (1), 606-611
2018
Computational optimization of electric fields for better catalysis design
V.V. Welborn, L. Ruiz Pestana, T. Head-Gordon
Nature Catalysis, 1, 649-655
The Quest for Accurate Liquid Water Properties from First Principles
L. Ruiz Pestana, O. Marsalek, T.E. Markland, T. Head-Gordon
The journal of physical chemistry letters, 9 (17), 5009-5016
A structural coarse-grained model for clays using simple iterative Boltzmann inversion
K. Schaettle, L. Ruiz Pestana, T. Head-Gordon, L.N. Lammers
The Journal of chemical physics, 148 (22), 222809
Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces
L. Ruiz Pestana, L.E. Felberg, T. Head-Gordon
ACS Nano, 12 (1), 448-454
L. Ruiz Pestana, N. Minnetian, L.N. Lammers, T. Head-Gordon
Chemical science, 9 (6), 1640-1646
2017
A coarse-grained model for the mechanical behavior of graphene oxide
Z. Meng, R.A. Soler-Crespo, W. Xia, W. Gao, L. Ruiz Pestana, H.D. Espinosa, S. Keten
Carbon, 117, 476-487
Ab initio molecular dynamics simulations of liquid water using high-quality meta-GGA functionals
L. Ruiz Pestana, N. Mardirossian, M. Head-Gordon, T. Head-Gordon
Chemical Science, 8 (5), 3554-3565
2016
Direct exchange mechanism for interlayer ions in non-swelling clays
L. Ruiz Pestana, K. Kolluri, T. Head-Gordon, L.N. Lammers
Environmental Science & Technology, 51 (1), 393-400
Use of the rVV10 nonlocal correlation functional in the B97M-V density functional: defining B97M-rV and related functionals
N. Mardirossian, L. Ruiz Pestana, J.C. Womack, C.K. Skylaris, T. Head-Gordon, M. Head-Gordon
The journal of physical chemistry letters, 8 (1), 35-40
Recoverable slippage mechanism in multilayer graphene leads to repeatable energy dissipation
X. Wei, Z. Meng, L. Ruiz Pestana, W. Xia, C.Lee, J.W. Kysar, J.C. Hone, S. Keten, H.D. Espinosa
ACS Nano, 10 (2), 1820-1828
Critical length scales and strain localization govern the mechanical performance of multi-layer graphene assemblies
W. Xia, L. Ruiz Pestana, N.M. Pugno, S Keten
Nanoscale, 8 (12), 6456-6462
2015
Regulating ion transport in peptide nanotubes by tailoring the nanotube lumen chemistry
L. Ruiz Pestana, A. Benjamin, M. Sullivan, S. Keten
The journal of physical chemistry letters, 6 (9), 1514-1520
A coarse-grained model for the mechanical behavior of multi-layer graphene
L. Ruiz Pestana, W. Xia, Z. Meng, S. Keten
Carbon, 82, 103-115
Tailoring the water structure and transport in nanotubes with tunable interiors
L. Ruiz Pestana, Y. Wu, S. Keten
Nanoscale, 7 (1), 121-132
2014
Thermodynamics versus kinetics dichotomy in the linear self-assembly of mixed nanoblocks
L. Ruiz Pestana, S. Keten
The journal of physical chemistry letters, 5 (11), 2021-2026
Directing the self-assembly of supra-biomolecular nanotubes using entropic forces
L. Ruiz Pestana, S. Keten
Soft Matter, 10 (6), 851-861
2013
Dimensions of biological cellulose nanocrystals maximize fracture strength
R. Sinko, S. Mishra, L. Ruiz Pestana, N. Brandis, S. Keten
ACS Macro Letters, 3 (1), 64-69
Persistence length and stochastic fragmentation of supramolecular nanotubes under mechanical force
L. Ruiz Pestana, P. VonAchen, T.D. Lazzara, T. Xu, S. Keten
Nanotechnology, 24 (19), 195103
2011
Processable cyclic peptide nanotubes with tunable interiors
R. Hourani, C. Zhang, R. Van Der Weegen, L. Ruiz Pestana, C. Li, S. Keten, B.A. Helms, T. Xu
Journal of the American Chemical Society, 133 (39), 15296-15299
Atomistic modeling and mechanics of self-assembled organic nanotubes
L. Ruiz Pestana, S. Keten
International Journal of Applied Mechanics, 3 (04), 667-684