Zobrazeno 1 - 10
of 5 835
pro vyhledávání: '"Quantum mechanical"'
Publikováno v:
Chemistry, Vol 6, Iss 5, Pp 1312-1325 (2024)
Solvents can have a tremendous influence on the rate and selectivity of chemical reactions, but their effects are not always well accounted for. In the present work, density functional theory computations are used to investigate the influence of solv
Externí odkaz:
https://doaj.org/article/812b238545e642ba81f80255febb6df3
Publikováno v:
View, Vol 5, Iss 5, Pp n/a-n/a (2024)
Abstract Recent advancements in single‐molecule methods have not only made it possible to obtain precise measurements for complex biological processes but also to produce simple mathematical models for intricate biochemical mechanisms, which would
Externí odkaz:
https://doaj.org/article/d688a2defb494beb8f8c7b085012fc08
Publikováno v:
Омский научный вестник: Серия "Авиационно-ракетное и энергетическое машиностроение", Vol 8, Iss 2, Pp 68-76 (2024)
The article presents a quantum mechanical model of an ion thruster. The basic equations describing the shape of the accelerated beam are considered. Detector plates demonstrating the interference pattern in thin films are presented. A mathematical
Externí odkaz:
https://doaj.org/article/98cc90c976034fdcbe5f095f2238a38c
Publikováno v:
Results in Chemistry, Vol 13, Iss , Pp 101977- (2025)
The reaction of hydrazonoyl halides with different carbodithioate derivatives in the presence of triethylamine was studied, resulting in the synthesis of a series of unsymmetrical azine derivatives with yields ranging from 64 % to 80 %. The structure
Externí odkaz:
https://doaj.org/article/071f1d5489e9438aaf2f211e23291876
Autor:
Carolina Barrientos-Salcedo, Catalina Soriano-Correa, Alfonso Hernández-Laguna, Claro Ignacio Sainz-Díaz
Publikováno v:
Molecules, Vol 29, Iss 17, p 4250 (2024)
Peptides are receiving significant attention in pharmaceutical sciences due to their applications as anti-inflammatory drugs; however, many aspects of their interactions and mechanisms at the molecular level are not well-known. This work explores the
Externí odkaz:
https://doaj.org/article/f8e82befc4f049739eeee2d4bf2cdf35
Publikováno v:
Foods, Vol 13, Iss 17, p 2708 (2024)
In this study, a novel quantum mechanics-based protocol for the evaluation of carcinogen-scavenging activity (QM-CSA) is developed. The QM-CSA protocol represents a universal and quantitative approach to evaluate and compare the activation-free energ
Externí odkaz:
https://doaj.org/article/a8d47d77cca14e7ca0e421477f266168
Publikováno v:
Applied Sciences, Vol 14, Iss 16, p 7417 (2024)
As a large area of SBS-modified asphalt pavement entered the maintenance period, the aging and rejuvenation of SBS-modified asphalt have attracted attention in recent years. In order to further study the rejuvenation of aged SBS-modified asphalt, bot
Externí odkaz:
https://doaj.org/article/4da21c5c46a2497488df49e6700b83d1
Autor:
Cristian Grechi, Silvia Carlotto, Massimo Guelfi, Simona Samaritani, Lidia Armelao, Luca Labella
Publikováno v:
Molecules, Vol 29, Iss 16, p 3927 (2024)
Sandwich d/f heterometallic complexes [(Ln(hfac)3)2M(acac)3] (Ln = La, Pr, Sm, Dy and M = Co; Ln = La and M = Ru) were prepared in strictly anhydrous conditions reacting the formally unsaturated fragment [Ln(hfac)3] and [M(acac)3] in a 2-to-1 molar r
Externí odkaz:
https://doaj.org/article/96ec3ddefd90435eabefaf14e541e21b
Autor:
Alexander G. Bordón, Mariela I. Profeta, Jorge M. Romero, María J. Jorge, Lilian C. Jorge, Nelly L. Jorge, C. Ignacio Sainz-Díaz, Juliana Cuéllar-Zuquin, Daniel Roca-Sanjuán, César Viseras Iborra, André Grand, Alfonso Hernández-Laguna
Publikováno v:
Molecules, Vol 29, Iss 14, p 3274 (2024)
Tetroxane derivatives are interesting drugs for antileishmaniasis and antimalaric treatments. The gas-phase thermal decomposition of 3,6,-dimethyl-1,2,4,5-tetroxane (DMT) and 3,3,6,6,-tetramethyl-1,2,4,5-tetroxane (acetone diperoxide (ACDP)) was stud
Externí odkaz:
https://doaj.org/article/7f2c2efe505a41078c1267c4713f9114
Autor:
Yañez, Osvaldo a, 1, Cabrera, Ricardo b, 1, Pino-Rios, Ricardo c, d, Sepúlveda, Carolina e, López-Cortés, Xaviera A. f, González-Nilo, Fernando D. g, ⁎, Ravanal, María Cristina h, ⁎
Publikováno v:
In Journal of Molecular Structure 5 April 2025 1326