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Nucleophilic addition to carbonyl groups from qualitative to quantitative computational studies. A historical perspective
Published 2024-03-01“…The mechanism of this reaction for various nucleophiles (especially the early main group hydride and the Grignard reagents) and the various noncyclic and cyclic aldehydes or ketones has fascinated computational chemists for nearly 40 years. This article describes the research that has been done on this topic, the incentive for the present author being that she started her research with this topic and is returning to it in recent years.…”
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Извештај од натпреварите по хемија за 2023/24 учебна година
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43
Comparative analyses of thermodynamic properties assessments, performed by geometric models: Application to the Ni-Bi-Zn system
Published 2013-01-01“…The thermochemical properties of metals and alloys are essential for the chemists to invent and improve metallurgical and materials’ design processes. …”
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Discrete versus continual description of solid state reaction dynamics from the angle of meaningful simulation
Published 2000-01-01“…It seems that this may be of interest not only for chemists but also in the broad context of developing and employing discrete dynamical models.…”
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An overview of structurally diversified anticonvulsant agents
Published 2019-09-01“…The quest for new antiepileptic molecules with more specificity and less CNS toxicity continues for medicinal chemists until a new and ideal drug arrives. This review covers new antiseizure molecules of different chemical classes, the exact mode of action of which is still unidentified. …”
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Computing Edge Version of Resolvability and Double Resolvability of a Graph
Published 2022-01-01“…In order to work with the chemical structure, chemists require a mathematical form of the compound. …”
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Graphene: A Rising Star on the Horizon of Materials Science
Published 2012-01-01“…Graphene has created tremendous interest to both physicists and chemists due to its various fascinating properties, both observed and predicted with possible potential applications in nanoelectronics, supercapacitors, solar cells, batteries, flexible displays, hydrogen storage, and sensors. …”
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A ESTRUTURA INTERNA DO CAMPO DA QUÍMICA NO BRASIL
Published 2025-01-01“…Utilizing the theoretical framework by Pierre Bourdieu, specifically his approach to fields of power and capital, the study proposes a detailed analysis of the distribution of specific capital among Brazilian chemists. The research was divided into two main methodological stages: firstly, configuring the field through the localization of agents in the academic space based on their volume of specific capital; secondly, an analysis focused on the agents occupying the extreme positions in this space, identified as dominants and dominated. …”
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Progress in the structural modification and pharmacological activity of isosteviol
Published 2025-01-01“…Because of its unique diterpene skeleton, isosteviol is frequently used as an active framework in drug synthesis, thus helping medicinal chemists design highly selective, potentially active, and multifunctional isosteviol analogs for the treatment of various diseases. …”
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51
Computing the Reverse Eccentric Connectivity Index for Certain Family of Nanocone and Fullerene Structures
Published 2016-01-01“…Chemical indices introduced on these molecular topological structures can help chemists and material and medical scientists to grasp its chemical reactivity, biological activity, and physical features better. …”
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Theoretical Analysis of Superphenalene Using Different Kinds of VDB Indices
Published 2022-01-01“…Topological indices (TIs) are numerical quantities that enable theoretical chemists to analyse molecular structures mathematically. …”
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53
Polymeric nanoreactors for catalytic applications
Published 2024-06-01“…Mimicking Nature is one drive for chemists to design efficient architectures matching the activity and selectivity of natural catalytic systems, such as enzymes. …”
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Stereoselective strategies to access spirotetronate natural products
Published 2024-12-01“…These compounds share a common spirocyclic 4-hydroxy-1-oxaspiro[4.5]deca-3,7-dien-2-one unit, whose synthesis has been actively pursued by chemists. In this review, we highlight various approaches to accessing diversely substituted spirotetronates, including methods that enable the total synthesis of selected natural targets. …”
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Computation of Differential, Integral Operators and Quantitative Structure–Property Analysis of Boron α-Icosahedral Nanosheet
Published 2025-01-01“…These characteristics benefit physicists, chemists, and medical and pharmaceutical specialists. …”
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Electrocatalytic Study of Carbon Dioxide Reduction By Co(TPP)Cl Complex
Published 2016-01-01“…Reduction of CO2 is therefore an attractive research topic for many chemists. Different methods of electrocatalytic reduction of CO2 have been reported previously. …”
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Nature-inspired and medicinally relevant short peptides
Published 2023-06-01“…While nature has mastered the cycle of creation, application, and destruction of large and short peptides to the benefit of the host organism, organic and medicinal chemists have in their capacity and small steps, made big developments in the field of peptide synthesis as well as in developing them as therapeutics. …”
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VDB Entropy Measures and Irregularity-Based Indices for the Rectangular Kekulene System
Published 2021-01-01“…Theoretical chemists are fascinated by polycyclic aromatic hydrocarbons (PAHs) because of their unique electromagnetic and other significant properties, such as superaromaticity. …”
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Gold and Apes. Des usages du scepticisme dans la philosophie de Robert Boyle
Published 2014-10-01“…In 1661, when Robert Boyle published The Sceptical Chymist, he was trying to assess the consistency of the works of contemporary chemists, while criticizing the imperfections of their theories. …”
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Diversity-oriented synthesis of stereodefined tetrasubstituted alkenes via a modular alkyne gem-addition strategy
Published 2025-01-01“…Abstract Stereocontrolled construction of tetrasubstituted olefins has been an attractive issue yet remains challenging for synthetic chemists. In this manuscript, alkynyl selenides, when treated with ArBCl2, are subject to an exclusive 1,1-carboboration, affording tetrasubstituted alkenes with excellent levels of E-selectivity. …”
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