المؤلفون: Collin, Marie, Song, Yu, Prentice, Dale P, Arnold, Ross A, Ellison, Kirk, Simonetti, Dante A, Bauchy, Mathieu, Sant, Gaurav N

مصطلحات موضوعية: Civil Engineering, Engineering, Built Environment and Design, Building, Coal Ash, Refuse Disposal, Calcium, Sodium Chloride, Calcium Chloride, Fly ash, Hypersaline brine, Solidification and stabilization, Thermodynamic modeling, Chemical reactivity, Environmental Engineering, Environmental Sciences, Chemical engineering, Environmental management

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/8sh191qfTest

المؤلفون: González Navarrete, Patricio Andrés

المساهمون: University/Department: Universitat Jaume I. Departament de Química Física i Analítica

مرشدي الرسالة: Andrés Bort, Juan Manuel, Calatayud Antonino, Mònica

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: chemical reactivity, Two State Reactivity (TSR), organic chemistry, inorganic chemistry, organometallic chemistry, reactividad química, Reactividad Química a Dos Estados, química orgánica, química inorgánica, química organometálica, Química Física

وصف الملف: application/pdf

الوصول الحر: http://hdl.handle.net/10803/669120Test

المؤلفون: PR. Buvaneswari, M. Simon Jeya Sunder Raj, K. Sudha, T. Aravind, P. Chakkaravarthy, M. Raja

المصدر: Chemical Physics Impact, Vol 8, Iss , Pp 100452- (2024)

مصطلحات موضوعية: DFT, Electronic properties, Chemical reactivity, Topological analysis, Molecular docking, Physics, QC1-999, Chemistry, QD1-999

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S2667022423002918Test; https://doaj.org/toc/2667-0224Test

الوصول الحر: https://doaj.org/article/91061913353d4ff98ba649d5b4c12a7dTest

المؤلفون: Subramani Supriya

المصدر: Open Ceramics, Vol 18, Iss , Pp 100608- (2024)

مصطلحات موضوعية: Spark plasma sintering, Powder synthesis, Chemical reactivity, Clay industries. Ceramics. Glass, TP785-869

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S2666539524000725Test; https://doaj.org/toc/2666-5395Test

الوصول الحر: https://doaj.org/article/0dbed617be4d4d6e9cc3f329bd4c7b68Test

المؤلفون: Collin, Marie, Prentice, Dale P, Arnold, Ross A, Ellison, Kirk, Simonetti, Dante A, Sant, Gaurav N

المصدر: Advances in Civil Engineering Materials. 11(2)

مصطلحات موضوعية: Civil Engineering, Engineering, fly ash, hypersaline brine, solidification and stabilization, thermodynamic modeling, chemical reactivity, Civil engineering, Materials engineering

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/2t939172Test

المؤلفون: Savaş Kaya, Farhan Siddique, Dilara Ozbakir Isin, Konstantin P. Katin, Vivek Asati, Avni Berisha

المصدر: Results in Surfaces and Interfaces, Vol 14, Iss , Pp 100184- (2024)

مصطلحات موضوعية: Density functional theory, Molecular dynamics, Chemical reactivity principles, Carbon steel, Corrosion, Toxicity, Industrial electrochemistry, TP250-261

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S2666845924000047Test; https://doaj.org/toc/2666-8459Test

الوصول الحر: https://doaj.org/article/f4e4239551b348ab97fcf3de53d3e167Test

المؤلفون: Bo Zhu, Xuefen Zhong, Wenying Cai, Chengchun Shi, Xiaohan Shao, Zedu Chen, Jian Yang, Yiming Chen, Erling Ni, Song Guo, Hanyang Man

المصدر: Atmospheric Environment: X, Vol 21, Iss , Pp 100236- (2024)

مصطلحات موضوعية: Volatile organic compounds, Petrochemical industry, Process unit, Source profile, Chemical reactivity, Health risk, Environmental pollution, TD172-193.5, Meteorology. Climatology, QC851-999

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S2590162124000030Test; https://doaj.org/toc/2590-1621Test

الوصول الحر: https://doaj.org/article/f3c74188b1564bc59f5253808ce3b695Test

المؤلفون: Beth A. Lindquist, Ryan B. Jadrich, Jeffery A. Leiding

مصطلحات موضوعية: Biophysics, Biotechnology, Ecology, Developmental Biology, Mathematical Sciences not elsewhere classified, reproduce experimental data, materials requires knowledge, include chemical reactivity, coupled cluster theory, computational cost remains, achieve good agreement, several open questions, principles performance prediction, two additional hes, relevant molecular species, high explosives enabled, dft energetic description, density functional theory, 4 ′- azoxyfurazan, 3 ′- diamino, product state using, product eos development, product states, product state, principles predictions, outstanding questions, wide range, temperature conditions, successfully applied, single type

العلاقة: https://figshare.com/articles/journal_contribution/First-Principles_Performance_Prediction_of_High_Explosives_Enabled_by_Machine_Learning/25303821Test

الإتاحة: https://doi.org/10.1021/acs.jpcc.3c07407.s001Test
https://figshare.com/articles/journal_contribution/First-Principles_Performance_Prediction_of_High_Explosives_Enabled_by_Machine_Learning/25303821Test

المؤلفون: Mohammed Bin Jassar, Carine Michel, Sara Abada, Theodorus De Bruin, Sylvain Tant, Carlos Nieto-Draghi, Stephan N. Steinmann

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Developmental Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, solid electrolyte interphase, electrolyte species like, computational cost compared, chemical reactivity related, based molecular dynamics, model major reactions, additive vinylene carbonate, 32 tested reactions, ethylene carbonate ), four semiempirical methods, 2 , hybrid system gfn, ethylene carbonate, semiempirical methods, hybrid system, decomposition reactions, system heterogeneity, used solvent, used salt, surface carbonates, solvent 1, simulations suggest, significantly less, severe reconstruction

العلاقة: https://figshare.com/articles/journal_contribution/Lessons_Learned_from_Semiempirical_Methods_for_the_Li-Ion_Battery_Solid_Electrolyte_Interphase/25257094Test

الإتاحة: https://doi.org/10.1021/acs.jpcc.3c08176.s001Test
https://figshare.com/articles/journal_contribution/Lessons_Learned_from_Semiempirical_Methods_for_the_Li-Ion_Battery_Solid_Electrolyte_Interphase/25257094Test

المؤلفون: Kazuya Terasaka, Toshiaki Kamoshida, Takumi Ichikawa, Takaho Yokoyama, Masahiro Shibuta, Miho Hatanaka, Atsushi Nakajima

مصطلحات موضوعية: Evolutionary Biology, Ecology, Inorganic Chemistry, Astronomical and Space Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, alkaline earth metals, show alkaline earth, 2 +, symmetrical cage structure, vi , 60 , 16 , v <, results show, >< sub, c <, valence electrons, superatoms pertaining, superatomic nature, oxygen exposures, oxidative reactivity, group 6, divalent state, consistently calculated, chemical stabilities, chemical reactivity, charge transfer

العلاقة: https://figshare.com/articles/journal_contribution/Alkaline_Earth_Metal_Superatom_of_W_Si_sub_16_sub_Characterization_of_Group_6_Metal_Encapsulating_Si_sub_16_sub_Cage_on_Organic_Substrates/25328674Test

الإتاحة: https://doi.org/10.1021/jacs.3c12619.s001Test
https://figshare.com/articles/journal_contribution/Alkaline_Earth_Metal_Superatom_of_W_Si_sub_16_sub_Characterization_of_Group_6_Metal_Encapsulating_Si_sub_16_sub_Cage_on_Organic_Substrates/25328674Test