Thomas Spura - Related publications

Affiliations: 
2013-2015 Chemistry University of Paderborn 
NOTE: We are testing a new system for identifying relevant work based on semantic analysis that identifies similarities between recently published papers and the current author's publications. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches.
50 most relevant papers in past 60 days:
Year Citation  Score
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 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 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 Shepherd S, Lan J, Wilkins DM, Kapil V. Efficient Quantum Vibrational Spectroscopy of Water with High-Order Path Integrals: From Bulk to Interfaces. The Journal of Physical Chemistry Letters. 9108-9114. PMID 34523941 DOI: 10.1021/acs.jpclett.1c02574   
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 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 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 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 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 Lukac I, Wyatt PG, Gilbert IH, Zuccotto F. Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital method. Journal of Computer-Aided Molecular Design. PMID 34458939 DOI: 10.1007/s10822-021-00416-3   
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 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 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 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 Potter TD, Barrett EL, Miller MA. Automated Coarse-Grained Mapping Algorithm for the Martini Force Field and Benchmarks for Membrane-Water Partitioning. Journal of Chemical Theory and Computation. 17: 5777-5791. PMID 34472843 DOI: 10.1021/acs.jctc.1c00322   
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 Xu Y, Wei ZY, Li W, Zhang J, Lu T, Jin Y, Zheng WJ, Feng G. Structures and hydrogen bonding of 1,7-dioxaspiro[5.5]undecane and its hydrates. Physical Chemistry Chemical Physics : Pccp. 23: 19289-19296. PMID 34525146 DOI: 10.1039/d1cp02964a   
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 Liu J, Yang J, Zeng XC, Xantheas SS, Yagi K, He X. Towards complete assignment of the infrared spectrum of the protonated water cluster H(HO). Nature Communications. 12: 6141. PMID 34686665 DOI: 10.1038/s41467-021-26284-x   
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 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 Tekwani Movellan K, Dervişoğlu R, Becker S, Andreas L. Pore bound water at the key residue histidine 37 in Influenza A M2. Angewandte Chemie (International Ed. in English). PMID 34477305 DOI: 10.1002/anie.202103955   
2021 Sha Y, Zhang X. Improving the surface hydrophobicity by the solvent effect to reduce the water erosion of the CL-20/TNT cocrystal explosive. Physical Chemistry Chemical Physics : Pccp. PMID 34635888 DOI: 10.1039/d1cp03317d   
2021 Li S, Wu L, Zhen W, Zhu M, Cheng X, Jiang X. Molecular Nature of Structured Water in the Light-Induced Interfacial Capacitance Changes at the Bioelectric Interface. The Journal of Physical Chemistry Letters. 9982-9988. PMID 34617750 DOI: 10.1021/acs.jpclett.1c02617   
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 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 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 Hung ST, Yamada SA, Zheng W, Fayer MD. Ultrafast Dynamics and Liquid Structure in Mesoporous Silica: Propagation of Surface Effects in a Polar Aprotic Solvent. The Journal of Physical Chemistry. B. PMID 34450013 DOI: 10.1021/acs.jpcb.1c04798   
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 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 Zhang Y, Shi J, Li X, Coy SL, Field RW, Nelson KA. Nonlinear rotational spectroscopy reveals many-body interactions in water molecules. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 34588301 DOI: 10.1073/pnas.2020941118   
2021 Hölzl C, Forbert H, Marx D. Dielectric relaxation of water: assessing the impact of localized modes, translational diffusion, and collective dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 34523631 DOI: 10.1039/d1cp03507j   
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 Gera R, Bakker HJ, Franklin-Mergarejo R, Morzan UN, Falciani G, Bergamasco L, Versluis J, Sen I, Dante S, Chiavazzo E, Hassanali AA. Emergence of Electric Fields at the Water-C12E6 Surfactant Interface. Journal of the American Chemical Society. PMID 34498857 DOI: 10.1021/jacs.1c05112   
2021 Le JB, Chen A, Li L, Xiong JF, Lan J, Liu YP, Iannuzzi M, Cheng J. Modeling Electrified Pt(111)-H/Water Interfaces from Ab Initio Molecular Dynamics. Jacs Au. 1: 569-577. PMID 34467320 DOI: 10.1021/jacsau.1c00108   
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 Lu Y, Zhang H, Fan D, Chen Z, Yang X. Coupling solar-driven photothermal effect into photocatalysis for sustainable water treatment. Journal of Hazardous Materials. 423: 127128. PMID 34534804 DOI: 10.1016/j.jhazmat.2021.127128   
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 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 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 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 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 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 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 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 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   
2021 Yamamoto YI, Ishiyama T, Morita A, Suzuki T. Exploration of Gas-Liquid Interfaces for Liquid Water and Methanol Using Extreme Ultraviolet Laser Photoemission Spectroscopy. The Journal of Physical Chemistry. B. PMID 34494839 DOI: 10.1021/acs.jpcb.1c04765   
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