Daniel Schärf - Related publications

Affiliations: 
2010-2014 Chemistry Johannes Gutenberg-Universität Mainz, Mainz, Rheinland-Pfalz, Germany 
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Kadaoluwa Pathirannahalage SP, Meftahi N, Elbourne A, Weiss ACG, McConville CF, Padua A, Winkler DA, Costa Gomes M, Greaves TL, Le TC, Besford QA, Christofferson AJ. Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations. Journal of Chemical Information and Modeling. PMID 34406000 DOI: 10.1021/acs.jcim.1c00794   
2021 Zhang C, Tang F, Chen M, Xu J, Zhang L, Qiu DY, Perdew JP, Klein ML, Wu X. Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials. The Journal of Physical Chemistry. B. PMID 34533960 DOI: 10.1021/acs.jpcb.1c03884   
2021 Yang L, Liu X, Zhang Y, Yang Y, Xue Y. Influence of water content on the [2σ+2σ+2π] cycloaddition of dimethyl azodicarboxylate with quadricyclane in mixed methanol-water solvents from QM/MM Monte Carlo simulations. Physical Chemistry Chemical Physics : Pccp. PMID 34505591 DOI: 10.1039/d1cp01973b   
2021 Sabatino SJ, Paluch AS. Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol. Journal of Computer-Aided Molecular Design. PMID 34495430 DOI: 10.1007/s10822-021-00415-4   
2021 Caruso A, Paesani F. Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk. The Journal of Chemical Physics. 155: 064502. PMID 34391363 DOI: 10.1063/5.0059445   
2021 Liu W, Zheng Q, Pang L, Dou W, Meng X. Study of roof water inrush forecasting based on EM-FAHP two-factor model. Mathematical Biosciences and Engineering : Mbe. 18: 4987-5005. PMID 34517474 DOI: 10.3934/mbe.2021254   
2021 Falkner S, Schwierz N. Kinetic pathways of water exchange in the first hydration shell of magnesium: Influence of water model and ionic force field. The Journal of Chemical Physics. 155: 084503. PMID 34470357 DOI: 10.1063/5.0060896   
2021 Huang R, Ma C, Ma J, Huangfu X, He Q. Machine learning in natural and engineered water systems. Water Research. 205: 117666. PMID 34560616 DOI: 10.1016/j.watres.2021.117666   
2021 Sakpal SS, Deshmukh SH, Chatterjee S, Ghosh D, Bagchi S. Transition of a Deep Eutectic Solution to Aqueous Solution: A Dynamical Perspective of the Dissolved Solute. The Journal of Physical Chemistry Letters. 8784-8789. PMID 34491763 DOI: 10.1021/acs.jpclett.1c02118   
2021 Thürmer S, Malerz S, Trinter F, Hergenhahn U, Lee C, Neumark DM, Meijer G, Winter B, Wilkinson I. Accurate vertical ionization energy and work function determinations of liquid water and aqueous solutions. Chemical Science. 12: 10558-10582. PMID 34447550 DOI: 10.1039/d1sc01908b   
2021 Schran C, Thiemann FL, Rowe P, Müller EA, Marsalek O, Michaelides A. Machine learning potentials for complex aqueous systems made simple. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 34518232 DOI: 10.1073/pnas.2110077118   
2021 Li Y, Cai Y, Fu Q, Wang X, Li C, Liu Q, Xu R. A stochastic modeling approach for analyzing water resources systems. Journal of Contaminant Hydrology. 242: 103865. PMID 34450526 DOI: 10.1016/j.jconhyd.2021.103865   
2021 Li X, Lin X, Li Y, Liu WT. Gate Alignment of Liquid Water Molecules in Electric Double Layer. Frontiers in Chemistry. 9: 717167. PMID 34485244 DOI: 10.3389/fchem.2021.717167   
2021 Liu Y, Xia XH. Thermally Driven Transformation of Water Clustering Structures at Self-Assembled Monolayers. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 34549963 DOI: 10.1021/acs.langmuir.1c01724   
2021 Ashbaugh HS. Reversal of the Temperature Dependence of Hydrophobic Hydration in Supercooled Water. The Journal of Physical Chemistry Letters. 8370-8375. PMID 34435491 DOI: 10.1021/acs.jpclett.1c02399   
2021 Wu X, Wu FP, Xu X, Li F. Calculation model for the amount of tradable water rights based on water shortage risk evaluation. Plos One. 16: e0254428. PMID 34432816 DOI: 10.1371/journal.pone.0254428   
2021 Roget SA, Piskulich ZA, Thompson WH, Fayer MD. Identical Water Dynamics in Acrylamide Hydrogels, Polymers, and Monomers in Solution: Ultrafast IR Spectroscopy and Molecular Dynamics Simulations. Journal of the American Chemical Society. PMID 34491037 DOI: 10.1021/jacs.1c07151   
2021 Liang Y, Cai Y, Wang X, Li C, Liu Q. Water security assessment with the improvement of modifying the boundary consistency between footprint and provision. The Science of the Total Environment. 801: 149639. PMID 34418618 DOI: 10.1016/j.scitotenv.2021.149639   
2021 Zhang G, Yang G, Li S, Shen Q, Wang H, Li Z, Zhou Y, Ye W. Effects of Hydration and Temperature on the Microstructure and Transport Properties of Nafion Polyelectrolyte Membrane: A Molecular Dynamics Simulation. Membranes. 11. PMID 34564512 DOI: 10.3390/membranes11090695   
2021 Wang L, Xia E, Wei Z, Wang W. Exploring the driving forces on sustainable energy and water use in China. Environmental Science and Pollution Research International. PMID 34480313 DOI: 10.1007/s11356-021-15719-z   
2021 Tu Y, Qin L, Li E, Ma H, Zhang Y, Gao Y, Gao C, Long J, Guo G, Qiu Y, Li J, Wu H, Zhao X. Application of time-domain gating technique in water content measurement of gas-liquid two-phase flow. The Review of Scientific Instruments. 92: 094702. PMID 34598526 DOI: 10.1063/5.0055810   
2021 Bern CR, Birdwell JE, Jubb AM. Water-rock interaction and the concentrations of major, trace, and rare earth elements in hydrocarbon-associated produced waters of the United States. Environmental Science. Processes & Impacts. 23: 1198-1219. PMID 34308467 DOI: 10.1039/d1em00080b   
2021 Kuo LC, Tai CC. Automatic water-level measurement system for confined-space applications. The Review of Scientific Instruments. 92: 085001. PMID 34470396 DOI: 10.1063/5.0046804   
2021 Phan A, Stamatakis M, Koh CA, Striolo A. Correlating Antiagglomerant Performance with Gas Hydrate Cohesion. Acs Applied Materials & Interfaces. PMID 34382786 DOI: 10.1021/acsami.1c06309   
2021 Sharma SK, Mallick A, Singh DB, Tiwari GN. Experimental study of solar energy-based water purifier of single-slope type by incorporating a number of similar evacuated tubular collectors. Environmental Science and Pollution Research International. PMID 34462858 DOI: 10.1007/s11356-021-16123-3   
2021 Sabat P, Newsome SD, Pinochet S, Nespolo R, Sanchez-Hernandez JC, Maldonado K, Gerson AR, Sharp ZD, Whiteman JP. Triple Oxygen Isotope Measurements (Δ'O) of Body Water Reflect Water Intake, Metabolism, and δO of Ingested Water in Passerines. Frontiers in Physiology. 12: 710026. PMID 34552501 DOI: 10.3389/fphys.2021.710026   
2021 Dubey V, Dueby S, Daschakraborty S. Breakdown of the Stokes-Einstein relation in supercooled water: the jump-diffusion perspective. Physical Chemistry Chemical Physics : Pccp. 23: 19964-19986. PMID 34515269 DOI: 10.1039/d1cp02202d   
2021 Mezzenga R, Yao Y, Catalini S, Kutus B, Hunger J, Foggi P. Probing Water State during Lipidic Mesophases Phase Transitions. Angewandte Chemie (International Ed. in English). PMID 34558162 DOI: 10.1002/anie.202110975   
2021 Rizk R, Alameraw M, Rawash MA, Juzsakova T, Domokos E, Hedfi A, Almalki M, Boufahja F, Gabriel P, Shafik HM, Rédey Á. Does Lake Balaton affected by pollution? Assessment through surface water quality monitoring by using different assessment methods. Saudi Journal of Biological Sciences. 28: 5250-5260. PMID 34466103 DOI: 10.1016/j.sjbs.2021.05.039   
2021 Marshall MC, Millot M, Fratanduono DE, Sterbentz DM, Myint PC, Belof JL, Kim YJ, Coppari F, Ali SJ, Eggert JH, Smith RF, McNaney JM. Metastability of Liquid Water Freezing into Ice VII under Dynamic Compression. Physical Review Letters. 127: 135701. PMID 34623849 DOI: 10.1103/PhysRevLett.127.135701   
2021 Rezaee A, Bozorg-Haddad O, Chu X. Reallocation of water resources according to social, economic, and environmental parameters. Scientific Reports. 11: 17514. PMID 34471157 DOI: 10.1038/s41598-021-96680-2   
2021 Sokolova E, Ivarsson O, Lillieström A, Speicher NK, Rydberg H, Bondelind M. Data-driven models for predicting microbial water quality in the drinking water source using E. coli monitoring and hydrometeorological data. The Science of the Total Environment. 802: 149798. PMID 34454142 DOI: 10.1016/j.scitotenv.2021.149798   
2021 Li S, Liu Y, Xue L, Yang L, Yuan Z. Experimental Investigation on the Pore-Scale Mechanism of Improved Sweep Efficiency by Low-Salinity Water Flooding Using a Reservoir-on-a-Chip. Acs Omega. 6: 20984-20991. PMID 34423206 DOI: 10.1021/acsomega.1c02511   
2021 Pincetti-Zúniga GP, Richards LA, Daniele L, Boyce AJ, Polya DA. Hydrochemical characterization, spatial distribution, and geochemical controls on arsenic and boron in waters from arid Arica and Parinacota, northern Chile. The Science of the Total Environment. 806: 150206. PMID 34563905 DOI: 10.1016/j.scitotenv.2021.150206   
2021 Chen Z, Yang J, Ma C, Zhou K, Jiao S. Continuous Water Filling in a Graphene Nanochannel: A Molecular Dynamics Study. The Journal of Physical Chemistry. B. PMID 34424717 DOI: 10.1021/acs.jpcb.1c05658   
2021 Creazzo F, Luber S. Water-Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: heterogeneous catalysis via DFT-MD & metadynamics simulations. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34486184 DOI: 10.1002/chem.202102356   
2021 Das M, Parveen T, Ghosh D, Alam J. Assessing groundwater status and human perception in drought-prone areas: a case of Bankura-I and Bankura-II blocks, West Bengal (India). Environmental Earth Sciences. 80: 636. PMID 34539928 DOI: 10.1007/s12665-021-09909-8   
2021 Liu H, Xiang S, Zhu H, Li L. The Structural and Dynamical Properties of the Hydration of SNase Based on a Molecular Dynamics Simulation. Molecules (Basel, Switzerland). 26. PMID 34500836 DOI: 10.3390/molecules26175403   
2021 Siddique MAB, Islam ARMT, Hossain MS, Khan R, Akbor MA, Hasanuzzaman M, Sajid MWM, Mia MY, Mallick J, Rahman MS, Rahman MM, Bodrud-Doza M. Multivariate statistics and entropy theory for irrigation water quality and entropy-weighted index development in a subtropical urban river, Bangladesh. Environmental Science and Pollution Research International. PMID 34494185 DOI: 10.1007/s11356-021-16343-7   
2021 Novelli F, Hoberg C, Adams EM, Klopf JM, Havenith M. Terahertz pump-probe of liquid water at 12.3 THz. Physical Chemistry Chemical Physics : Pccp. PMID 34570144 DOI: 10.1039/d1cp03207k   
2021 Liu Y, Wang J, Cao S, Han B, Liu S, Chen D. Copula-based framework for integrated evaluation of water quality and quantity: A case study of Yihe River, China. The Science of the Total Environment. 804: 150075. PMID 34520911 DOI: 10.1016/j.scitotenv.2021.150075   
2021 Okada T, Izumi K, Kawaguchi S, Moriyoshi C, Fujimura T, Sasai R, Ogawa M. Important Roles of Water Clusters Confined in a Nanospace as Revealed by a Synchrotron X-ray Diffraction Study. Langmuir : the Acs Journal of Surfaces and Colloids. 37: 10469-10480. PMID 34427085 DOI: 10.1021/acs.langmuir.1c01322   
2021 Zhang Y, Wu L, Deng L, Ouyang B. Retrieval of water quality parameters from hyperspectral images using a hybrid feedback deep factorization machine model. Water Research. 204: 117618. PMID 34508952 DOI: 10.1016/j.watres.2021.117618   
2021 Kumar PM, Hong CS. Internet of things for secure surveillance for sewage wastewater treatment systems. Environmental Research. 203: 111899. PMID 34416251 DOI: 10.1016/j.envres.2021.111899   
2021 Wolanin J, Michel L, Tabacchioni D, Zanotti JM, Peters J, Imaz I, Coasne B, Plazanet M, Picard C. Heterogeneous Microscopic Dynamics of Intruded Water in a Superhydrophobic Nanoconfinement: Neutron Scattering and Molecular Modeling. The Journal of Physical Chemistry. B. 125: 10392-10399. PMID 34492185 DOI: 10.1021/acs.jpcb.1c06791   
2021 Attallah NA, Horsburgh JS, Beckwith AS, Tracy RJ. Residential Water Meters as Edge Computing Nodes: Disaggregating End Uses and Creating Actionable Information at the Edge. Sensors (Basel, Switzerland). 21. PMID 34450752 DOI: 10.3390/s21165310   
2021 Wang L, Wang K, An HT, Huang H, Xie LH, Li JR. A Hydrolytically Stable Cu(II)-Based Metal-Organic Framework with Easily Accessible Ligands for Water Harvesting. Acs Applied Materials & Interfaces. PMID 34617718 DOI: 10.1021/acsami.1c15240   
2021 Liu Q, Wang D, Yu M, Cong B, Yu X. The influences of electric field intensity and driving force on the slip behaviour of water flow in a nanochannel. Plos One. 16: e0257589. PMID 34551001 DOI: 10.1371/journal.pone.0257589   
2021 Wang Y, Kiziltas A, Drews AR, Tamrakar S, Blanchard P, Walsh TR. Dynamical Water Ingress and Dissolution at the Amorphous-Crystalline Cellulose Interface. Biomacromolecules. PMID 34337937 DOI: 10.1021/acs.biomac.1c00690   
2021 Hamel K, Lacasse K, Dalton T. Recreational users' perceptions of coastal water quality in Rhode Island (USA): Implications for policy development and management. Marine Pollution Bulletin. 172: 112810. PMID 34392155 DOI: 10.1016/j.marpolbul.2021.112810