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Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
TM McDonald, JA Mason, X Kong, ED Bloch, D Gygi, A Dani, V Crocella, ...
Nature 519 (7543), 303-308, 2015
12392015
Tailoring electrolyte solvation for Li metal batteries cycled at ultra-low temperature
J Holoubek, H Liu, Z Wu, Y Yin, X Xing, G Cai, S Yu, H Zhou, TA Pascal, ...
Nature Energy 6 (3), 303-313, 2021
5592021
The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy
JJ Velasco-Velez, CH Wu, TA Pascal, LF Wan, J Guo, D Prendergast, ...
Science 346 (6211), 831-834, 2014
5472014
Electronic-mechanical coupling in graphene from in situ nanoindentation experiments and multiscale atomistic simulations
M Huang, TA Pascal, H Kim, WA Goddard III, JR Greer
Nano letters 11 (3), 1241-1246, 2011
3772011
Entropy and the driving force for the filling of carbon nanotubes with water
TA Pascal, WA Goddard, Y Jung
Proceedings of the National Academy of Sciences 108 (29), 11794-11798, 2011
3642011
An All-Fluorinated Ester Electrolyte for Stable High-Voltage Li Metal Batteries Capable of Ultra-Low-Temperature Operation
J Holoubek, M Yu, S Yu, M Li, Z Wu, D Xia, P Bhaladhare, MS Gonzalez, ...
ACS Energy Letters 5 (5), 1438-1447, 2020
2672020
Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics
TA Pascal, ST Lin, WA Goddard III
Physical Chemistry Chemical Physics 13 (1), 169-181, 2011
2042011
Polysulfide-Blocking Microporous Polymer Membrane Tailored for Hybrid Li-Sulfur Flow Batteries
C Li, AL Ward, SE Doris, TA Pascal, D Prendergast, BA Helms
Nano letters 15 (9), 5724-5729, 2015
1952015
X-ray absorption spectra of dissolved polysulfides in lithium–sulfur batteries from first-principles
TA Pascal, KH Wujcik, J Velasco-Velez, C Wu, AA Teran, M Kapilashrami, ...
The Journal of Physical Chemistry Letters 5 (9), 1547-1551, 2014
1732014
New insights into the structure of the vapor/water interface from large-scale first-principles simulations
TD Kühne, TA Pascal, E Kaxiras, Y Jung
The journal of physical chemistry letters 2 (2), 105-113, 2011
1652011
Electrolyte design implications of ion-pairing in low-temperature Li metal batteries
J Holoubek, K Kim, Y Yin, Z Wu, H Liu, M Li, A Chen, H Gao, G Cai, ...
Energy & Environmental Science 15 (4), 1647-1658, 2022
1482022
Molecular understanding of polyelectrolyte binders that actively regulate ion transport in sulfur cathodes
L Li, TA Pascal, JG Connell, FY Fan, SM Meckler, L Ma, YM Chiang, ...
Nature communications 8 (1), 2277, 2017
1442017
Characterization of Polysulfide Radicals Present in an Ether‐Based Electrolyte of a Lithium–Sulfur Battery During Initial Discharge Using In Situ X‐Ray Absorption Spectroscopy …
KH Wujcik, TA Pascal, CD Pemmaraju, D Devaux, WC Stolte, NP Balsara, ...
Advanced Energy Materials 5 (16), 1500285, 2015
1402015
Design of covalent organic frameworks for methane storage
JL Mendoza-Cortes, TA Pascal, WA Goddard III
The Journal of Physical Chemistry A 115 (47), 13852-13857, 2011
1322011
Soft X-Ray Second Harmonic Generation as an Interfacial Probe
RK Lam, SL Raj, TA Pascal, CD Pemmaraju, L Foglia, A Simoncig, ...
Physical Review Letters 120 (2), 023901, 2018
1032018
Chemistries for patterning robust DNA microbarcodes enable multiplex assays of cytoplasm proteins from single cancer cells
YS Shin, H Ahmad, Q Shi, H Kim, TA Pascal, R Fan, WA Goddard III, ...
Chemphyschem: a European journal of chemical physics and physical chemistry …, 2010
972010
Fingerprinting lithium-sulfur battery reaction products by X-ray absorption spectroscopy
KH Wujcik, J Velasco-Velez, CH Wu, T Pascal, AA Teran, MA Marcus, ...
Journal of The Electrochemical Society 161 (6), A1100, 2014
902014
Lithium Polysulfide Radical Anions in Ether-Based Solvents
KH Wujcik, DR Wang, A Raghunathan, M Drake, TA Pascal, ...
The Journal of Physical Chemistry C 120 (33), 18403-18410, 2016
862016
The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a function of crossover number
PK Maiti, TA Pascal, N Vaidehi, WA Goddard III
Nucleic acids research 32 (20), 6047-6056, 2004
812004
On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields
TA Pascal, D Schärf, Y Jung, TD Kühne
The Journal of chemical physics 137 (24), 2012
772012
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