David Keffer - Related publications

The University of Tennessee 
Chemical Engineering
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50 most relevant papers in past 60 days:
Year Citation  Score
2019 Hardikar RP, Mondal U, Thakkar FM, Roy S, Ghosh P. Theoretical investigations of a platinum-water interface using quantum-mechanics-molecular-mechanics based molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. PMID 31663549 DOI: 10.1039/c9cp03558c   
2019 Rieth AJ, Hunter KM, Dincă M, Paesani F. Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites. Nature Communications. 10: 4771. PMID 31628319 DOI: 10.1038/s41467-019-12751-z   
2019 Koskamp JA, Ruiz-Hernandez SE, Di Tommaso D, Elena AM, De Leeuw NH, Wolthers M. Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 123: 26895-26903. PMID 31737161 DOI: 10.1021/acs.jpcc.9b06403   
2019 Lbadaoui-Darvas M, Takahama S. Water Activity from Equilibrium MD Simulations and Kirkwood-Buff Theory. The Journal of Physical Chemistry. B. PMID 31730746 DOI: 10.1021/acs.jpcb.9b06735   
2019 Collins KD. The behavior of ions in water is controlled by their water affinity. Quarterly Reviews of Biophysics. 52: e11. PMID 31735174 DOI: 10.1017/S0033583519000106   
2019 Li Z, Bouchal R, Méndez-Morales T, Rollet AL, Rizzi C, Le Vot S, Favier F, Rotenberg B, Borodin O, Fontaine O, Salanne M. On the Transport Properties of Li-TFSI Water-in-Salt Electrolytes. The Journal of Physical Chemistry. B. PMID 31726827 DOI: 10.1021/acs.jpcb.9b08961   
2019 Zubatiuk T, Hill G, Leszczynski J. How water affects mercury-halogen interaction in the atmosphere. Journal of Molecular Modeling. 25: 357. PMID 31768766 DOI: 10.1007/s00894-019-4212-3   
2019 Hughes ZE, Ren E, Thacker JCR, Symons BCB, Silva AF, Popelier PLA. A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics. Journal of Computational Chemistry. PMID 31747059 DOI: 10.1002/jcc.26111   
2019 LaCount MD, Gygi F. Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional. The Journal of Chemical Physics. 151: 164101. PMID 31675852 DOI: 10.1063/1.5124957   
2019 Zhao X, Li W, Zhang H, Li X, Fan W. Reaction-diffusion approach to modeling water diffusion in glutinous rice flour particles during dynamic vapor adsorption. Journal of Food Science and Technology. 56: 4605-4615. PMID 31686692 DOI: 10.1007/s13197-019-03925-0   
2019 Zhao X, Li W, Zhang H, Li X, Fan W. Reaction-diffusion approach to modeling water diffusion in glutinous rice flour particles during dynamic vapor adsorption. Journal of Food Science and Technology. 56: 4605-4615. PMID 31686692 DOI: 10.1007/s13197-019-03925-0   
2019 Migliorati V, Caruso A, D'Angelo P. Unraveling the Hydration Properties of the Ba Aqua Ion: the Interplay of Quantum Mechanics, Molecular Dynamics, and EXAFS Spectroscopy. Inorganic Chemistry. PMID 31626538 DOI: 10.1021/acs.inorgchem.9b02204   
2019 Xu ZH, Meuwly M. Multi-State Reactive Molecular Dynamics Simulations of Proton Diffusion in Water Clusters and in Bulk. The Journal of Physical Chemistry. B. PMID 31647873 DOI: 10.1021/acs.jpcb.9b03258   
2019 Liu F, Sun D. Ion Distribution and Hydration Structure at Solid-Liquid Interface between NaCl Crystal and Its Solution. Acs Omega. 4: 18692-18698. PMID 31737830 DOI: 10.1021/acsomega.9b02620   
2019 Tsagkaropoulou G, Allen FJ, Clarke SM, Camp PJ. Self-assembly and adsorption of cetyltrimethylammonium bromide and didodecyldimethylammonium bromide surfactants at the mica-water interface. Soft Matter. PMID 31608355 DOI: 10.1039/c9sm01464k   
2019 Moberg DR, Becker D, Dierking CW, Zurheide F, Bandow B, Buck U, Hudait A, Molinero V, Paesani F, Zeuch T. The end of ice I. Proceedings of the National Academy of Sciences of the United States of America. PMID 31685641 DOI: 10.1073/pnas.1914254116   
2019 Sun Y, Zhan C, Kent PRC, Naguib M, Gogotsi Y, Jiang DE. Proton Redox and Transport in MXene-Confined Water. Acs Applied Materials & Interfaces. PMID 31799823 DOI: 10.1021/acsami.9b18139   
2019 Zeron IM, Abascal JLF, Vega C. A force field of Li, Na, K, Mg, Ca, Cl, and SO in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions. The Journal of Chemical Physics. 151: 134504. PMID 31594349 DOI: 10.1063/1.5121392   
2019 Burtch NC, Walton IM, Hungerford JT, Morelock CR, Jiao Y, Heinen J, Chen YS, Yakovenko AA, Xu W, Dubbeldam D, Walton KS. In situ visualization of loading-dependent water effects in a stable metal-organic framework. Nature Chemistry. PMID 31792386 DOI: 10.1038/s41557-019-0374-y   
2019 Das S, Chakrabarty S, Chattopadhyay N. Origin of Unusually High Fluorescence Anisotropy of 3-Hydroxyflavone in Water: Formation of Probe-Solvent Cage-like Cluster. The Journal of Physical Chemistry. B. PMID 31622100 DOI: 10.1021/acs.jpcb.9b07526   
2019 Gautam S, Le TTB, Rother G, Jalarvo N, Liu T, Mamontov E, Dai S, Qiao ZA, Striolo A, Cole D. Effects of water on the stochastic motions of propane confined in MCM-41-S pores. Physical Chemistry Chemical Physics : Pccp. PMID 31690917 DOI: 10.1039/c9cp04741g   
2019 Buxton SJ, Quigley D, Habershon S. The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice. The Journal of Chemical Physics. 151: 144503. PMID 31615225 DOI: 10.1063/1.5123992   
2019 Singh H, Vasa SK, Jangra H, Rovó P, Päslack C, Das CK, Zipse H, Schäfer LV, Linser R. Fast-microsecond dynamics of the protein-water network in the active site of human carbonic anhydrase II by solid-state NMR spectroscopy. Journal of the American Chemical Society. PMID 31647225 DOI: 10.1021/jacs.9b05311   
2019 Derbali I, Zins EL, Alikhani ME. What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study. Journal of Molecular Modeling. 25: 363. PMID 31773281 DOI: 10.1007/s00894-019-4217-y   
2019 Mehnaz, Yang LH, Zou YB, Da B, Mao SF, Li HM, Zhao YF, Ding ZJ. A Comparative Study on Monte Carlo Simulations of Electron Emission from Liquid Water. Medical Physics. PMID 31702062 DOI: 10.1002/mp.13913   
2019 Black Ii WL, Santiago M, Zhu S, Stroock AD. Ex-situ and in-situ measurement of water activity with a MEMS tensiometer. Analytical Chemistry. PMID 31760742 DOI: 10.1021/acs.analchem.9b02647   
2019 Groom TB, Gabl JR, Pourpoint TL. Portable Power Generation for Remote Areas Using Hydrogen Generated via Maleic Acid-Promoted Hydrolysis of Ammonia Borane. Molecules (Basel, Switzerland). 24. PMID 31717273 DOI: 10.3390/molecules24224045   
2019 Lee OS. Dynamic Properties of Water Confined in Graphene-Based Membrane: A Classical Molecular Dynamics Simulation Study. Membranes. 9. PMID 31817137 DOI: 10.3390/membranes9120165   
2019 Galicia-Andrés E, Petrov D, Gerzabek MH, Oostenbrink C, Tunega D. Polarization effects in simulations of kaolinite-water interfaces. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 31663747 DOI: 10.1021/acs.langmuir.9b02945   
2019 Dubey V, Erimban S, Indra S, Daschakraborty S. Understanding the Origin of the Breakdown of the Stokes-Einstein Relation in Supercooled Water at Different Temperature-Pressure Conditions. The Journal of Physical Chemistry. B. PMID 31702917 DOI: 10.1021/acs.jpcb.9b08309   
2019 Deng GH, Shen Y, Chen H, Chen Y, Jiang B, Wu G, Yang X, Yuan K, Zheng J. Ordered to Disordered Transformation of Enhanced Water Structure on Hydrophobic Surfaces in Concentrated Alcohol-Water Solutions. The Journal of Physical Chemistry Letters. PMID 31794227 DOI: 10.1021/acs.jpclett.9b03429   
2019 Pan YR, Wang X, Ren ZJ, Hu C, Liu J, Butler D. Characterization of implementation limits and identification of optimization strategies for sustainable water resource recovery through life cycle impact analysis. Environment International. 133: 105266. PMID 31655277 DOI: 10.1016/j.envint.2019.105266   
2019 Gurera D, Bhushan B. Multistep Wettability Gradient on Bioinspired Conical Surfaces for Water Collection from Fog. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 31804834 DOI: 10.1021/acs.langmuir.9b02997   
2019 Seki T, Sun S, Zhong K, Yu CC, Machel K, Dreier LB, Backus EHG, Bonn M, Nagata Y. Unveiling Heterogeneity of Interfacial Water through the Water Bending Mode. The Journal of Physical Chemistry Letters. PMID 31647677 DOI: 10.1021/acs.jpclett.9b02748   
2019 Silvestri A, Ataman E, Budi A, Stipp SSL, Gale JD, Raiteri P. Wetting Properties of the CO-Water-Calcite System via Molecular Simulations: Shape and Size Effects. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 31714788 DOI: 10.1021/acs.langmuir.9b02881   
2019 Zhuge C, Yu M, Wang C, Cui Y, Liu Y. An agent-based spatiotemporal integrated approach to simulating in-home water and related energy use behaviour: A test case of Beijing, China. The Science of the Total Environment. 135086. PMID 31806314 DOI: 10.1016/j.scitotenv.2019.135086   
2019 Moid M, Finkelstein Y, Moreh R, Maiti PK. Microscopic Study of Proton Kinetic Energy Anomaly for Nanoconfined Water. The Journal of Physical Chemistry. B. PMID 31804825 DOI: 10.1021/acs.jpcb.9b08667   
2019 Kurnia KA, Fernandes AM, Pinho SP, Coutinho JAP. Ion speciation: a key for the understanding of the solution properties of ionic liquid mixtures. Physical Chemistry Chemical Physics : Pccp. 21: 21626-21632. PMID 31549125 DOI: 10.1039/c9cp04533c   
2019 Cao W, Wang J, Ma M. Water Diffusion in Wiggling Graphene Membranes. The Journal of Physical Chemistry Letters. PMID 31698898 DOI: 10.1021/acs.jpclett.9b02774   
2019 Li W, Maris A, Calabrese C, Usabiaga I, Geppert WD, Evangelisti L, Melandri S. Atmospherically relevant acrolein-water complexes: spectroscopic evidence of aldehyde hydration and oxygen atom exchange. Physical Chemistry Chemical Physics : Pccp. PMID 31620739 DOI: 10.1039/c9cp04910j   
2019 Xing S, Wang D, Xu Q, Lin Y, Li P, Jiao L, Zhang X, Liu C. A Depth-Adaptive Waveform Decomposition Method for Airborne LiDAR Bathymetry. Sensors (Basel, Switzerland). 19. PMID 31757030 DOI: 10.3390/s19235065   
2019 Gijón A, Lasanta A, Hernández ER. Paths towards equilibrium in molecular systems: The case of water. Physical Review. E. 100: 032103. PMID 31639902 DOI: 10.1103/PhysRevE.100.032103   
2019 Zhou X, Guo Y, Zhao F, Yu G. Hydrogels as an Emerging Material Platform for Solar Water Purification. Accounts of Chemical Research. PMID 31633912 DOI: 10.1021/acs.accounts.9b00455   
2019 Zhao Y, He G, Wang J, Gao X, Li H, Zhu Y, Jiang S. Water stress assessment integrated with virtual water trade and physical transfer water: A case study of Beijing, China. The Science of the Total Environment. 134578. PMID 31753497 DOI: 10.1016/j.scitotenv.2019.134578   
2019 Yu X, Schwarz P, Nefedov A, Meyer B, Wang Y, Wöll C. Structural Evolution of Water on ZnO(10 0): From Isolated Monomers via Anisotropic H-Bonded 2D and 3D Structures to Isotropic Multilayers. Angewandte Chemie (International Ed. in English). PMID 31637780 DOI: 10.1002/anie.201910191   
2019 Li S, Duan Q, Chu X, Yang C. Fluviograph Design Based on an Ultra-Small Pressure Sensor. Sensors (Basel, Switzerland). 19. PMID 31652845 DOI: 10.3390/s19214615   
2019 Hanikel N, Prévot MS, Fathieh F, Kapustin EA, Lyu H, Wang H, Diercks NJ, Glover TG, Yaghi OM. Rapid Cycling and Exceptional Yield in a Metal-Organic Framework Water Harvester. Acs Central Science. 5: 1699-1706. PMID 31660438 DOI: 10.1021/acscentsci.9b00745   
2019 Celebi AT, Nguyen CT, Hartkamp R, Beskok A. The role of water models on the prediction of slip length of water in graphene nanochannels. The Journal of Chemical Physics. 151: 174705. PMID 31703484 DOI: 10.1063/1.5123713   
2019 Šoltésová M, Elicharová H, Srb P, Růžička M, Janisova L, Sychrová H, Lang J. Nuclear magnetic resonance investigation of water transport through the plasma membrane of various yeast species. Fems Microbiology Letters. 366. PMID 31778539 DOI: 10.1093/femsle/fnz220   
2019 Brito MKT, Santos WRGD, Correia BRB, Queiroz RA, Tavares FVS, Neto GLO, Lima AGB. Moisture Absorption in Polymer Composites Reinforced with Vegetable Fiber: A Three-Dimensional Investigation via Langmuir Model. Polymers. 11. PMID 31717491 DOI: 10.3390/polym11111847