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2024

Journal Article

Local temperature measurement in molecular dynamics simulations with rigid constraints

Sanderson, Stephen, Tee, Shern R. and Searles, Debra J. (2024). Local temperature measurement in molecular dynamics simulations with rigid constraints. Journal of Chemical Theory and Computation, 20 (23), 10615-10624. doi: 10.1021/acs.jctc.4c00957

Local temperature measurement in molecular dynamics simulations with rigid constraints

2024

Journal Article

A Method for Efficiently Predicting the Radial Distribution Function and Osmotic Coefficients of Aqueous Electrolyte Solutions

Zhang, Junji, Searles, Debra J. and Duignan, Timothy (2024). A Method for Efficiently Predicting the Radial Distribution Function and Osmotic Coefficients of Aqueous Electrolyte Solutions. Journal of Chemical Theory and Computation, 20 (15), 6957-6970. doi: 10.1021/acs.jctc.4c00363

A Method for Efficiently Predicting the Radial Distribution Function and Osmotic Coefficients of Aqueous Electrolyte Solutions

2024

Journal Article

Reaction dynamics of CO2 hydrogenation on iron catalysts using ReaxFF molecular dynamics simulation

Loi, Quang K. and Searles, Debra J. (2024). Reaction dynamics of CO2 hydrogenation on iron catalysts using ReaxFF molecular dynamics simulation. Langmuir, 40 (35), 18430-18438. doi: 10.1021/acs.langmuir.4c01212

Reaction dynamics of CO2 hydrogenation on iron catalysts using ReaxFF molecular dynamics simulation

2024

Journal Article

Mechanism of electrocatalytic H2 evolution, carbonyl hydrogenation, and carbon–carbon coupling on Cu

Chen, Hongwen, Iyer, Jayendran, Liu, Yue, Krebs, Simon, Deng, Fuli, Jentys, Andreas, Searles, Debra J., Haider, M. Ali, Khare, Rachit and Lercher, Johannes A. (2024). Mechanism of electrocatalytic H2 evolution, carbonyl hydrogenation, and carbon–carbon coupling on Cu. Journal of the American Chemical Society, 146 (20), 13949-13961. doi: 10.1021/jacs.4c01911

Mechanism of electrocatalytic H2 evolution, carbonyl hydrogenation, and carbon–carbon coupling on Cu

2024

Journal Article

Interfacial thermal transport and electrical performances of supercapacitors with graphene/carbon nanotube composite electrodes

Alosious, Sobin, Tee, Shern R. and Searles, Debra J. (2024). Interfacial thermal transport and electrical performances of supercapacitors with graphene/carbon nanotube composite electrodes. The Journal of Physical Chemistry C, 128 (5), 2190-2204. doi: 10.1021/acs.jpcc.3c07299

Interfacial thermal transport and electrical performances of supercapacitors with graphene/carbon nanotube composite electrodes

2024

Journal Article

Development of heteroatomic constant potential method with application to MXene-based supercapacitors

Lin, Xiaobo, Tee, Shern R., Kent, Paul R. C., Searles, Debra J. and Cummings, Peter T. (2024). Development of heteroatomic constant potential method with application to MXene-based supercapacitors. Journal of Chemical Theory and Computation, 20 (2), 651-664. doi: 10.1021/acs.jctc.3c00940

Development of heteroatomic constant potential method with application to MXene-based supercapacitors

2024

Journal Article

Molecular insights on optimizing nanoporous carbon-based supercapacitors with various electrolytes

Lin, Xiaobo, Tee, Shern R., Searles, Debra J. and Cummings, Peter T. (2024). Molecular insights on optimizing nanoporous carbon-based supercapacitors with various electrolytes. Electrochimica Acta, 474 143500, 1-9. doi: 10.1016/j.electacta.2023.143500

Molecular insights on optimizing nanoporous carbon-based supercapacitors with various electrolytes

2024

Journal Article

Cathode atomic structures and their electrolyte interfaces in lithium‐sulfur batteries

Duivenvoorden, Tanika, Sanderson, Stephen and Searles, Debra J. (2024). Cathode atomic structures and their electrolyte interfaces in lithium‐sulfur batteries. Batteries and Supercaps, 7 (1) e202300324, 1-13. doi: 10.1002/batt.202300324

Cathode atomic structures and their electrolyte interfaces in lithium‐sulfur batteries

2023

Journal Article

Local surface dynamics in the adsorbed film of pentane isomers on graphite

Loi, Quang K. and Searles, Debra J. (2023). Local surface dynamics in the adsorbed film of pentane isomers on graphite. Chemical Engineering Science, 282 119359. doi: 10.1016/j.ces.2023.119359

Local surface dynamics in the adsorbed film of pentane isomers on graphite

2023

Journal Article

Machine learning a time-local fluctuation theorem for nonequilibrium steady states

Sanderson, Stephen, Petersen, Charlotte F. and Searles, Debra J. (2023). Machine learning a time-local fluctuation theorem for nonequilibrium steady states. Progress of Theoretical and Experimental Physics, 2023 (8) ptad102. doi: 10.1093/ptep/ptad102

Machine learning a time-local fluctuation theorem for nonequilibrium steady states

2023

Journal Article

Effect of fluoro and hydroxy analogies of diglyme on sodium-ion storage in graphite: a computational study

Rathnayake, R. M. N. M., Searles, Debra J., Duignan, Timothy T. and Zhao, X. S. (2023). Effect of fluoro and hydroxy analogies of diglyme on sodium-ion storage in graphite: a computational study. Physical Chemistry Chemical Physics, 25 (28), 19106-19115. doi: 10.1039/d3cp00903c

Effect of fluoro and hydroxy analogies of diglyme on sodium-ion storage in graphite: a computational study

2023

Journal Article

Relationship between graphene nucleation density and epitaxial growth orientation on Cu(111) surfaces

Bu, Saiyu, Chen, Yao, Searles, Debra J. and Yuan, Qinghong (2023). Relationship between graphene nucleation density and epitaxial growth orientation on Cu(111) surfaces. Materials Today Chemistry, 31 101612, 1-8. doi: 10.1016/j.mtchem.2023.101612

Relationship between graphene nucleation density and epitaxial growth orientation on Cu(111) surfaces

2023

Journal Article

Fluoropolymer-MOF hybrids with switchable hydrophilicity for 19F MRI-monitored cancer therapy

Wang, Qiaoyun, Yu, Ye, Chang, Yixin, Xu, Xin, Wu, Min, Ediriweera, Gayathri R., Peng, Hui, Zhen, Xu, Jiang, Xiqun, Searles, Debra J., Fu, Changkui and Whittaker, Andrew K. (2023). Fluoropolymer-MOF hybrids with switchable hydrophilicity for 19F MRI-monitored cancer therapy. ACS Nano, 17 (9), 8483-8498. doi: 10.1021/acsnano.3c00694

Fluoropolymer-MOF hybrids with switchable hydrophilicity for 19F MRI-monitored cancer therapy

2023

Journal Article

Constant potential and constrained charge ensembles for simulations of conductive electrodes

Tee, Shern R. and Searles, Debra J. (2023). Constant potential and constrained charge ensembles for simulations of conductive electrodes. Journal of Chemical Theory and Computation, 19 (10), 2758-2768. doi: 10.1021/acs.jctc.3c00153

Constant potential and constrained charge ensembles for simulations of conductive electrodes

2022

Journal Article

Ultra-stable all-solid-state sodium metal batteries enabled by perfluoropolyether-based electrolytes

Wang, Xiaoen, Zhang, Cheng, Sawczyk, Michal, Sun, Ju, Yuan, Qinghong, Chen, Fangfang, Mendes, Tiago C., Howlett, Patrick C., Fu, Changkui, Wang, Yiqing, Tan, Xiao, Searles, Debra J., Král, Petr, Hawker, Craig J., Whittaker, Andrew K. and Forsyth, Maria (2022). Ultra-stable all-solid-state sodium metal batteries enabled by perfluoropolyether-based electrolytes. Nature Materials, 21 (9), 1057-1065. doi: 10.1038/s41563-022-01296-0

Ultra-stable all-solid-state sodium metal batteries enabled by perfluoropolyether-based electrolytes

2022

Journal Article

Back Cover: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. Int. Ed. 25/2022)

Peng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Back Cover: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. Int. Ed. 25/2022). Angewandte Chemie International Edition, 61 (25) e202206432. doi: 10.1002/anie.202206432

Back Cover: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. Int. Ed. 25/2022)

2022

Journal Article

New framework for computing a general local self-diffusion coefficient using statistical mechanics

Hunter, Michelle A., Demir, Baris, Petersen, Charlotte F. and Searles, Debra J. (2022). New framework for computing a general local self-diffusion coefficient using statistical mechanics. Journal of Chemical Theory and Computation, 18 (6), 3357-3363. doi: 10.1021/acs.jctc.2c00207

New framework for computing a general local self-diffusion coefficient using statistical mechanics

2022

Journal Article

Rücktitelbild: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. 25/2022)

Peng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Rücktitelbild: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. 25/2022). Angewandte Chemie, 134 (25) e202206432. doi: 10.1002/ange.202206432

Rücktitelbild: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. 25/2022)

2022

Journal Article

Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors

Tee, Shern Ren and Searles, Debra J. (2022). Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors. The Journal of Chemical Physics, 156 (18) 184101, 1-12. doi: 10.1063/5.0086986

Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors

2022

Journal Article

Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries

Peng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries. Angewandte Chemie, 134 (25). doi: 10.1002/ange.202203646

Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries