Results 41 to 50 of about 30,941 (214)

Development of Science Generic Skills Assessment Instruments for Chemistry Practicum on Thermochemistry and Reaction Rate

JPP (Jurnal Pendidikan dan Pembelajaran), 2023
Science Generic skills are essential skills that must be mastered by students. Science generic skills can be assessed when students carry out practical activities through performance assessments.
Anisa Fauziyah, Suwahono Suwahono, Wiwik Kartika Sari   +2 more
doaj  

Insights into the Reaction Kinetics of Hydrazine-Based Fuels: A Comprehensive Review of Theoretical and Experimental Methods

Energies, 2023
While researchers have extensively studied the initial decomposition mechanism of Monomethylhydrazine (MMH, CH3NHNH2) in the MMH/dinitrogen tetroxide (NTO) system, the investigation of Unsymmetrical Dimethylhydrazine (UDMH, (CH3)2NNH2) has been limited ...
Jin Wu, Frederick Nii Ofei Bruce, Xin Bai, Xuan Ren, Yang Li   +4 more
doaj   +1 more source

Some Observations on the Performance of the Most Recent Exchange-Correlation Functionals for the Large and Chemically Diverse GMTKN55 Benchmark

, 2019
Benchmarks that span a broad swath of chemical space, such as GMTKN55, are very useful for assessing progress in the quest for more universal DFT functionals.
Martin, Jan M. L., Santra, Golokesh
core   +1 more source

CuSO₄/[Cu(NH₃)₄]SO₄-Composite Thermochemical Energy Storage Materials

Nanomaterials, 2020
The thermochemical energy-storage material couple CuSO4/[Cu(NH3)4]SO4 combines full reversibility, application in a medium temperature interval (
Danny Müller, Christian Knoll, Georg Gravogl, Daniel Lager, Jan M. Welch, Elisabeth Eitenberger, Gernot Friedbacher, Andreas Werner, Werner Artner, Michael Harasek, Ronald Miletich, Peter Weinberger   +11 more
doaj   +1 more source

Aerotherm charring materials ablation computer program [PDF]

, 1973
Ablating-surface boundary conditions involve considerations of surface thermochemistry.
Kendall, R. M., Powars, C. A.
core   +1 more source

Two exchange-correlation functionals compared for first-principles liquid water [PDF]

, 2005
The first-principles description of liquid water using ab initio molecular dynamics (AIMD) based on Density Functional theory (DFT) has recently been found to require long equilibration times, giving too low diffusivities and a clear over-structuring of ...
Artacho, Emilio, Ferlat, G., Fernandez-Serra, M. V.   +2 more
core   +2 more sources

Photothermal CO2 Hydrogenation: Reactions, Mechanisms, and Catalyst Design

Carbon Energy, EarlyView.
Reactions, mechanisms, and catalyst design for photothermal CO2 hydrogenation. ABSTRACT Photothermal CO2 hydrogenation has attracted extensive attention because it provides a green and sustainable approach to fuel and chemicals production. The photothermal catalyst plays a critical role in CO2 conversion through a range of reactions.
Shuai Yan, Yuting Wang, Wenhao Zhao, Jinqiang Zhang, Guangyao Chen, Lei Jiang, Yun Wang, Yingquan Chen, Xiong Zhang, Xianhua Wang, Kuo Zeng, Hongqi Sun, Shuxin Ouyang, Yonggang Yao, Haiping Yang, Hanping Chen   +15 more
wiley   +1 more source

Global hybrids from the semiclassical atom theory satisfying the local density linear response

, 2014
We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the ...
Adamo C., Arbuznikov A. V., Arbuznikov A. V., Arbuznikov A. V., Arbuznikov A. V., Armiento R., Becke A. D., Becke A. D., Becke A. D., Becke A. D., Becke A. D., Biczysko M., Bremond E., Bühl M., Cancio A. C., Chiodo L., Cohen A. J., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Cortona P., Curtiss L. A., del Campo J. M., del Campo J. M., del Campo J. M., Dickson R. M., Eduardo Fabiano, Elliott P., Ernzerhof M., Fabiano E., Fabiano E., Fabiano E., Fabiano E., Fabiano E., Fabiano E., Fabio Della Sala, Furche F., Goerigk L., Goerigk L., Grabowski I., Grabowski I., Grimme S., Grimme S., Guido C. A., Guido C. A., Guido C. A., Görling A., Haunschild R., Haunschild R., Haunschild R., Haunschild R., Haunschild R., Haunschild R., Hermet J., Hohenberg P., Horowitz C. M., Huang Y.-W., Iikura H., Janesko B. G., Johnson E. R., Johnson E. R., Jurečka P., Karton A., Kohn W., Krieger J. B., Lee C., Lee D., Lucian A. Constantin, Luo S., Lynch B. J., Lynch B. J., Marshall M. S., Martin J. M. L., Mattsson A. E., Mori-Sánchez P., Moroni S., Odashima M. M., Ortiz G., Paier J., Parthiban S., Perdew J. P., Perdew J. P., Perdew J. P., Perdew J. P., Perdew J. P., Perdew J. P., Peverati R., Pietro Cortona, Pittalis S., Ruzsinszky A., Schwabe T., Seidl M., Seidl M., Sharkas K., Staroverov V. E., Stephens P. J., Sun J., Tao J., Tognetti V., Tognetti V., Tognetti V., Tognetti V., Vydrov O. A., Weigend F., Weigend F., Zhao Y., Zhao Y., Zhao Y., Zhao Y., Zhao Y., Zhao Y., Zhao Y., Zhao Y.   +117 more
core   +5 more sources

Vacuum-UV negative photoion spectroscopy of CF3Cl, CF3Br and CF3I [PDF]

, 2009
Using synchrotron radiation negative ions have been detected by mass spectrometry following vacuum-UV photoexcitation of trifluorochloromethane (CF\(_3\)Cl), trifluorobromomethane (CF\(_3\)Br) and trifluoroiodomethane (CF\(_3\)I). The anions F\(^-\), X\(^
C. A. Hunniford, C. J. Latimer, Chase M. W., Cvitaš T., K. F. Dunn, M. J. Simpson, R. P. Tuckett   +6 more
core   +2 more sources

Supramolecular Host‐Guest Complexation Dynamics by Cost‐Efficient Electronic Structure Methods

Chemistry – A European Journal, EarlyView.
We present a cost‐effective multilevel workflow for the kinetic profiling of host–guest systems, illustrated with cucurbit[6]uril and alkylammonium cations. The method combines rapid docking and reaction path searches at the semi‐empirical level, with refinement of the results using modern density functional theory, accurately reproducing experiment ...
Thomas Gasevic, Christoph Plett, Lukas Wittmann, Iago Neira, Carlos Peinador, Marcos D. García, Andreas Hansen   +6 more
wiley   +1 more source