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Mechanism, thermochemistry, and kinetics of formation of PhC(O)H and HOPhC(O)H during unimolecular decomposition of P-PhC(O2•)HPhOH
Mechanism, thermochemistry, and kinetics of formation of PhC(O)H and HOPhC(O)H during unimolecular decomposition of P-PhC(O2•)HPhOH
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Mechanism, thermochemistry, and kinetics of formation of PhC(O)H and HOPhC(O)H during unimolecular decomposition of P-PhC(O2•)HPhOH

Poskrebyshev, Gregory A.

Journal of molecular modeling, 2024-08, Vol.30 (8), p.246, Article 246 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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2
Computer-aided drug design supporting sunscreen research: a showcase study using previously synthesized hybrid UV filter-antioxidant compounds
Computer-aided drug design supporting sunscreen research: a showcase study using previously synthesized hybrid UV filter-antioxidant compounds
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Computer-aided drug design supporting sunscreen research: a showcase study using previously synthesized hybrid UV filter-antioxidant compounds

dos Santos, Gustavo Alencar ; Gomes, João Victor Teixeira ; da Silva, Anne Cherem Peixoto ; dos Santos, Jean Leandro ; Bello, Murilo Lamim ; Santos, Bianca Aloise Maneira Corrêa

Journal of molecular modeling, 2024-08, Vol.30 (8), p.255, Article 255 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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3
Kinetics of direct and water‐mediated tautomerization reactions of five‐membered cyclic amides or lactams
Kinetics of direct and water‐mediated tautomerization reactions of five‐membered cyclic amides or lactams
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Kinetics of direct and water‐mediated tautomerization reactions of five‐membered cyclic amides or lactams

Würmel, Judith ; Simmie, John M.

International journal of chemical kinetics, 2024-08, Vol.56 (8), p.458-468 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc

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4
Proton transfer theoretical study catalyzed by 5‐chlorouracil
Proton transfer theoretical study catalyzed by 5‐chlorouracil
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Proton transfer theoretical study catalyzed by 5‐chlorouracil

Cheng, Liangyue

Journal of physical organic chemistry, 2024-08, Vol.37 (8), p.n/a [Periódico revisado por pares]

Bognor Regis: Wiley Subscription Services, Inc

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5
Modeling the thermochemistry of nitrogen-containing compounds via group additivity
Modeling the thermochemistry of nitrogen-containing compounds via group additivity
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Modeling the thermochemistry of nitrogen-containing compounds via group additivity

Pappijn, Cato A. R. ; Van de Vijver, Ruben ; Reyniers, Marie-Françoise ; Sabbe, Maarten K. ; Marin, Guy B. ; Van Geem, Kevin M.

Physical chemistry chemical physics : PCCP, 2024-07, Vol.26 (27), p.19021-19034 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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6
Rational electrolyte design for Li-metal batteries operated under extreme conditions: a combined DFT, COSMO-RS, and machine learning study
Rational electrolyte design for Li-metal batteries operated under extreme conditions: a combined DFT, COSMO-RS, and machine learning study
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Rational electrolyte design for Li-metal batteries operated under extreme conditions: a combined DFT, COSMO-RS, and machine learning study

Wu, Liang-Ting ; Zhan, Yu-Ting ; Li, Zhong-Lun ; Chen, Po-Ting ; Hwang, Bing Joe ; Jiang, Jyh-Chiang

Journal of materials chemistry. A, Materials for energy and sustainability, 2024-07, Vol.12 (26), p.15792-1582 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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7
Design and Development of Stable Nanocrystalline High‐Entropy Alloy: Coupling Self‐Stabilization and Solute Grain Boundary Segregation Effects
Design and Development of Stable Nanocrystalline High‐Entropy Alloy: Coupling Self‐Stabilization and Solute Grain Boundary Segregation Effects
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Design and Development of Stable Nanocrystalline High‐Entropy Alloy: Coupling Self‐Stabilization and Solute Grain Boundary Segregation Effects

Adaan‐Nyiak, Moses A. ; Alam, Intekhab ; Jossou, Ericmoore ; Hwang, Sooyeon ; Kisslinger, Kim ; Gill, Simerjeet K. ; Tiamiyu, Ahmed A.

Small (Weinheim an der Bergstrasse, Germany), 2024-07, Vol.20 (27), p.e2309631-n/a [Periódico revisado por pares]

Germany: Wiley Subscription Services, Inc

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8
Assessing the viability of hydrogen-based perovskites for optoelectronic and thermoelectric applications via first principle modeling
Assessing the viability of hydrogen-based perovskites for optoelectronic and thermoelectric applications via first principle modeling
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Assessing the viability of hydrogen-based perovskites for optoelectronic and thermoelectric applications via first principle modeling

Amrani, Lemya ; Bensaid, Djillali ; Azzaz, Yahia ; Hebri, Salem ; Bendouma, Doumi ; Moulay, Noureddine ; Benkhettou, Nour-Eddine ; Rached, Habib

Journal of molecular modeling, 2024-07, Vol.30 (7), p.234, Article 234 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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9
A mechanistic study on conversion of carbon dioxide into formic acid promoted by 1-ethyl-2, 3-dimethyl-imidazolium nitrite
A mechanistic study on conversion of carbon dioxide into formic acid promoted by 1-ethyl-2, 3-dimethyl-imidazolium nitrite
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A mechanistic study on conversion of carbon dioxide into formic acid promoted by 1-ethyl-2, 3-dimethyl-imidazolium nitrite

Bello, T. O. ; Alvim, R. S. ; Bresciani, A. E. ; Nascimento, C. A. O. ; Alves, R. M. B.

Journal of molecular modeling, 2024-07, Vol.30 (7), p.231, Article 231 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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10
Radical scavenging activity of bromophenol analogs: analysis of kinetics and mechanisms
Radical scavenging activity of bromophenol analogs: analysis of kinetics and mechanisms
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Radical scavenging activity of bromophenol analogs: analysis of kinetics and mechanisms

Hachemaoui, Slemet ; Ardjani, Taki Eddine Ahmed ; Brahim, Houari ; Alvarez-Idaboy, Juan Raul

Journal of molecular modeling, 2024-07, Vol.30 (7), p.205, Article 205 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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