Skip to Content

Molecules, Volume 25, Issue 5

2020 March-1 - 240 articles

Cover Story: Organotin hydrides have demonstrated their potential to be used as building blocks for a great variety of organometallic compounds. Organotin hydrides with sterically shielding aryl substituents, in particular, have attracted special interest as these ligands can kinetically stabilize metastable products. As part of the Special issue “Organometallic Synthesis of Extremely Sensitive Compounds for Fundamental Investigations, Bond Activation, and Catalysis” with Guest Editor Dr. Burgert Blom, we present the synthesis of aryltin hydrides featuring a sterically encumbered aryl ligand, which exhibit enough steric protection to shield the tin hydrogen bond and make the isolated compounds more thermally stable and more tolerant towards oxygen. The steric potential is visualized on the cover. View this paper.
  • Issues are regarded as officially published after their release is announced to the table of contents alert mailing list .
  • You may sign up for email alerts to receive table of contents of newly released issues.
  • PDF is the official format for papers published in both, html and pdf forms. To view the papers in pdf format, click on the "PDF Full-text" link, and use the free Adobe Reader to open them.

Articles (240)

  • Review
  • Open Access
57 Citations
13,248 Views
13 Pages

10 March 2020

Liquid crystal polymers have attracted massive attention as stimuli-responsive shape memory materials due to their unique reversible large-scale and high-speed actuations. These materials can be utilized to fabricate artificial muscles, sensors, and...

(This article belongs to the Section Materials Chemistry)
  • Article
  • Open Access
35 Citations
8,212 Views
14 Pages

Unveiling the Molecular Basis of Mascarpone Cheese Aroma: VOCs analysis by SPME-GC/MS and PTR-ToF-MS

  • Vittorio Capozzi,
  • Valentina Lonzarich,
  • Iuliia Khomenko,
  • Luca Cappellin,
  • Luciano Navarini and
  • Franco Biasioli

10 March 2020

Mascarpone, a soft-spread cheese, is an unripened dairy product manufactured by the thermal-acidic coagulation of milk cream. Due to the mild flavor and creamy consistency, it is a base ingredient in industrial, culinary, and homemade preparations (e...

(This article belongs to the Special Issue Volatile Compounds and Smell Chemicals (Odor and Aroma) of Food)
  • Article
  • Open Access
9 Citations
6,092 Views
14 Pages

10 March 2020

Here we sought to evaluate the contribution of the PBD unit to the biological activity of PBD-conjugates and, to this end, an adenosine nucleoside was attached to the PBD A-ring C8 position. A convergent approach was successfully adopted for the synt...

(This article belongs to the Special Issue Synthetic Heterocyclic Chemistry)
  • Article
  • Open Access
17 Citations
4,733 Views
19 Pages

10 March 2020

Phalaenopsis amabilis, one of the most important plants in the international flower market due to its graceful shape and colorful flowers, is an orchid that undergoes vernalization and requires low-temperature treatment for flowering. There have been...

  • Article
  • Open Access
55 Citations
7,734 Views
33 Pages

Identification of Novel Chemical Entities for Adenosine Receptor Type 2A Using Molecular Modeling Approaches

  • Kelton L. B. dos Santos,
  • Jorddy N. Cruz,
  • Luciane B. Silva,
  • Ryan S. Ramos,
  • Moysés F. A. Neto,
  • Cleison C. Lobato,
  • Sirlene S. B. Ota,
  • Franco H. A. Leite,
  • Rosivaldo S. Borges and
  • Cleydson B. R. Santos
  • + 2 authors

10 March 2020

Adenosine Receptor Type 2A (A2AAR) plays a role in important processes, such as anti-inflammatory ones. In this way, the present work aimed to search for compounds by pharmacophore-based virtual screening. The pharmacokinetic/toxicological profiles o...

(This article belongs to the Section Medicinal Chemistry)
  • Article
  • Open Access
33 Citations
6,565 Views
18 Pages

10 March 2020

Claims of effective therapy against diabetes using plants including Peganum harmala L., Zygophyllum album, Anacyclus valentinus L., Ammodaucus leucotrichus, Lupinus albus, and Marrubium vulgare in Algerian empirical medicine prompted our interest in...

(This article belongs to the Special Issue Biological Activities of Medicinal Plants)
  • Article
  • Open Access
32 Citations
5,247 Views
18 Pages

Discordant Activity of Kaempferol Towards Dengue Virus and Japanese Encephalitis Virus

  • Chit Care,
  • Wannapa Sornjai,
  • Janejira Jaratsittisin,
  • Atitaya Hitakarun,
  • Nitwara Wikan,
  • Kanokporn Triwitayakorn and
  • Duncan R. Smith

10 March 2020

Kaempferol, a plant-derived flavonoid, has been reported to have activity against Japanese encephalitis virus (JEV) in BHK-21 cells. To determine the broader utility of this compound, we initially evaluated the activity of kaempferol against JEV and...

(This article belongs to the Special Issue Herbal Medicines as Antivirals)
  • Article
  • Open Access
6 Citations
4,398 Views
13 Pages

10 March 2020

This work aimed to develop accurate, quick, and practical tools for the detection of residues of penicillin G antibiotic in biological and non-biological samples. The assays were developed based on the binding mechanism of β-lactam to penicillin...

  • Feature Paper
  • Article
  • Open Access
13 Citations
4,217 Views
19 Pages

10 March 2020

Removal of Cr(VI) from the environment represents a stringent issue because of its tremendous effects on living organisms. In this context, design of sorbents with high sorption capacity for Cr(VI) is getting a strong need. For this purpose, poly(vin...

(This article belongs to the Special Issue Application of Sorption Materials in Environment)
  • Article
  • Open Access
3 Citations
3,354 Views
9 Pages

Pharmacokinetics of Two Chlorine-Substituted Bis-Pyridinium Mono-Aldoximes with Regenerating Effect on Butyrylcholinesterase

  • Huba Kalász,
  • Zoltán Szimrók,
  • Gellért Karvaly,
  • Jennifer Adeghate and
  • Kornélia Tekes

10 March 2020

Our aim was to find chlorine-substituted antidotes against organophosphate poisoning and compare their pharmacokinetics to their parent compound, K-203. White male Wistar rats were intramuscularly injected with K-203, K-867 or K-870. Serum, brain, ki...

(This article belongs to the Special Issue Chemistry of Antidotes)
  • Article
  • Open Access
17 Citations
3,930 Views
14 Pages

Effects of Cyclic Freeze–Thaw on the Steel Bar Reinforced New-To-Old Concrete Interface

  • Tao Luo,
  • Chi Zhang,
  • Xiangtian Xu,
  • Yanjun Shen,
  • Hailiang Jia and
  • Chaowei Sun

10 March 2020

Frost damage of concrete has significant effects on the safety and durability of concrete structures in cold regions, and the concrete structures after repair and reinforcement are still threatened by cyclic freezing and thawing. In this study, the n...

(This article belongs to the Special Issue Structural Mechanics of Composite Materials and Structures)
  • Article
  • Open Access
34 Citations
6,443 Views
11 Pages

Antibacterial Action Mechanisms of Honey: Physiological Effects of Avocado, Chestnut, and Polyfloral Honey upon Staphylococcus aureus and Escherichia coli

  • Patricia Combarros-Fuertes,
  • Leticia M. Estevinho,
  • Rita Teixeira-Santos,
  • Acácio G. Rodrigues,
  • Cidália Pina-Vaz,
  • Jose M. Fresno and
  • M. Eugenia Tornadijo

10 March 2020

Numerous studies have explored the antibacterial properties of different types of honey from all around the world. However, the data available describing how honey acts against bacteria are few. The aim of this study was to apply a flow cytometry (FC...

(This article belongs to the Section Natural Products Chemistry)
  • Article
  • Open Access
39 Citations
6,400 Views
13 Pages

10 March 2020

Doxorubicin, an anthracycline antitumor antibiotic, acts as a cancer treatment by interfering with the function of DNA. Herein, liquid chromatography-tandem mass spectrometry was for the first time developed and validated for the simultaneous determi...

(This article belongs to the Special Issue Method Development and Validation in Food and Pharmaceutical Analysis II)
  • Article
  • Open Access
45 Citations
4,761 Views
13 Pages

Anticancer Activities of Newly Synthesized Chiral Macrocyclic Heptapeptide Candidates

  • Mohamed H. Abo-Ghalia,
  • Gaber O. Moustafa,
  • Abd El-Galil E. Amr,
  • Ahmed M. Naglah,
  • Elsayed A. Elsayed and
  • Ahmed H. Bakheit

10 March 2020

As important cancer therapeutic agents, macrocyclic peptides have recently drawn great attention, mainly because they are synthetically accessible and have lower toxicity towards normal cells. In the present work, we synthesized newly macrocyclic pyr...

(This article belongs to the Special Issue Recent Advances in Anticancer Drugs II)
  • Article
  • Open Access
35 Citations
11,814 Views
26 Pages

10 March 2020

A series of hydrazide-hydrazones 1–3, the imine derivatives of hydrazides and aldehydes bearing benzene rings, were screened as inhibitors of laccase from Trametes versicolor. Laccase is a copper-containing enzyme which inhibition might prevent...

(This article belongs to the Special Issue New Studies on the Synthesis of Biologically Active Products)
  • Article
  • Open Access
6 Citations
5,005 Views
16 Pages

10 March 2020

Commercially bottled birch saps (BSs) were analyzed for several nutrient (Ca, Cu, Fe, Mg, and Zn) and toxic (As, Cd, Ni, and Pb) elements using inductively coupled plasma optical emission spectrometry (ICP OES). The method was validated under the con...

(This article belongs to the Section Analytical Chemistry)
  • Article
  • Open Access
13 Citations
7,709 Views
13 Pages

Unprecedented Water Effect as a Key Element in Salicyl-Glycine Schiff Base Synthesis

  • Karolina Bakalorz,
  • Łukasz Przypis,
  • Mateusz Michał Tomczyk,
  • Maria Książek,
  • Ryszard Grzesik and
  • Nikodem Kuźnik

10 March 2020

Salens, as chelating, double Schiff base ligands, are an important group utilized in transition metal catalysis. They have been used to build interesting functional metal-organic frameworks (MOFs). However, salens interacting with amino acids have al...

  • Article
  • Open Access
13 Citations
4,088 Views
14 Pages

Secoiridoids could be used as a potential new drug for the treatment of hepatic disease. The content of secoiridoids of G. rigescens varied in different geographical origins and parts. In this study, a total of 783 samples collected from different pa...

(This article belongs to the Special Issue Perspectives in Near Infrared Spectroscopy and Related Techniques)
  • Article
  • Open Access
14 Citations
4,385 Views
13 Pages

Natural Mordenite from Spain as Pozzolana

  • Leticia Presa,
  • Jorge L. Costafreda,
  • Domingo A. Martín and
  • Isabel Díaz

This work deals with anomalous concentrations of natural mordenite in the southeast of Spain. The X-ray diffraction (XRD) and scanning electron microscopy (SEM) studies evidenced that the samples contain mainly monomineral zeolitic phase of mordenite...

(This article belongs to the Special Issue Zeolitic Microporous Materials and Their Applications)
  • Article
  • Open Access
10 Citations
3,727 Views
11 Pages

Large-scale preparation of biocompatible drug delivery systems with targeted recognition and controlled release properties has always been attractive. However, this strategy has been constrained by a lot of design challenges, such as complicated step...

  • Article
  • Open Access
23 Citations
6,052 Views
11 Pages

An Enzymatic Flow-Based Preparative Route to Vidarabine

  • Lucia Tamborini,
  • Clelia Previtali,
  • Francesca Annunziata,
  • Teodora Bavaro,
  • Marco Terreni,
  • Enrica Calleri,
  • Francesca Rinaldi,
  • Andrea Pinto,
  • Giovanna Speranza and
  • Paola Conti
  • + 1 author

The bi-enzymatic synthesis of the antiviral drug vidarabine (arabinosyladenine, ara-A), catalyzed by uridine phosphorylase from Clostridium perfringens (CpUP) and a purine nucleoside phosphorylase from Aeromonas hydrophila (AhPNP), was re-designed un...

(This article belongs to the Special Issue Enabling Chemical Technologies in Medicinal Chemistry)
  • Feature Paper
  • Article
  • Open Access
12 Citations
8,174 Views
13 Pages

We describe here a mechanistic study of the iron-catalyzed carboazidation of alkenes involving an intriguing metal-assisted β-methyl scission process. Although t-BuO radical has frequently been observed in experiments, the β-methyl scission...

(This article belongs to the Special Issue Recent Advances in Iron Catalysis)
  • Article
  • Open Access
3 Citations
3,449 Views
7 Pages

Cytotoxic Activity of Inositol Angelates and Tirucallane-Type Alkaloids from Amoora Dasyclada

  • Sheng-Xiang Yang,
  • Cheng-Gang Song,
  • Yi Kuang,
  • Bing Liu,
  • Yan-Xin Zhang,
  • Ming-Zhe Zhang,
  • Chun-Ying Zhang,
  • Gang Ding and
  • Jian-Chun Qin

Three new inositol angelate compounds (1–3) and two new tirucallane-type alkaloids (4 and 5) were isolated from the Amoora dasyclada, and their structures were established mainly by means of combination of 1D and 2D nuclear magnetic resonance a...

(This article belongs to the Special Issue Biological Activities of Medicinal Plants)
  • Article
  • Open Access
19 Citations
5,041 Views
17 Pages

Antiproliferation Activity and Mechanism of c9, t11, c15-CLNA and t9, t11, c15-CLNA from Lactobacillus plantarum ZS2058 on Colon Cancer Cells

  • Qing Ren,
  • Bo Yang,
  • Guangzhen Zhu,
  • Shunyu Wang,
  • Chengli Fu,
  • Hao Zhang,
  • R. Paul Ross,
  • Catherine Stanton,
  • Haiqin Chen and
  • Wei Chen

Conjugated linolenic acid (CLNA) is a type of ω-3 fatty acid which has been proven to have a series of benefits. However, there is no study about the function of Lactobacillus-derived CLNA isomer. Lactobacillus plantarum ZS2058 has been proven...

  • Article
  • Open Access
29 Citations
4,987 Views
15 Pages

An evaluation of the ultrasonic extraction process and the antioxidant activities of hydroxysafflor yellow A (HSYA) and anhydrosafflor yellow B (AHSYB) from safflower are presented herein. Using response surface methodology (RSM), based on a four-fac...

  • Article
  • Open Access
12 Citations
4,841 Views
17 Pages

Effect of Initial Conformation on the Starch Biopolymer Film Formation Studied by NMR

  • Sushanta Ghoshal,
  • Carlos Mattea,
  • Paul Denner and
  • Siegfried Stapf

The formation of a rigid porous biopolymer scaffold from aqueous samples of 1% w/v (suspension) and 5% w/v (gel) corn starch was studied using optical and nuclear magnetic resonance (NMR) techniques. The drying process of these systems was observed u...

(This article belongs to the Special Issue Fluids in Porous Media)
  • Article
  • Open Access
29 Citations
5,429 Views
17 Pages

Gentianae Radix et Rhizome (Longdan in Chinese, GRR) in Chinese Pharmacopoeia is derived from the dried roots and rhizomes of Gentiana scabra and G. rigescens, that have long been used for heat-clearing and damp-drying in the medicinal history of Chi...

(This article belongs to the Section Analytical Chemistry)
  • Article
  • Open Access
35 Citations
7,567 Views
16 Pages

Sanguinarine Induces Apoptosis in Papillary Thyroid Cancer Cells via Generation of Reactive Oxygen Species

  • Abdul Q. Khan,
  • Elham A. N. Mohamed,
  • Ishrat Hakeem,
  • Aneeza Nazeer,
  • Shilpa Kuttikrishnan,
  • Kirti S. Prabhu,
  • Kodappully S. Siveen,
  • Zafar Nawaz,
  • Aamir Ahmad and
  • Shahab Uddin
  • + 1 author

Sanguinarine (SNG), a natural compound with an array of pharmacological activities, has promising therapeutic potential against a number of pathological conditions, including malignancies. In the present study, we have investigated the antiproliferat...

(This article belongs to the Special Issue Bioactive Natural Compounds and Their Mechanisms of Action)
  • Article
  • Open Access
25 Citations
4,295 Views
12 Pages

Melatonin influences physiological processes such as promoting proliferation and regulating cell development and function, and its effects on chicken Sertoli cells are unknown. Therefore, we investigated the effects of melatonin on cell proliferation...

  • Article
  • Open Access
25 Citations
5,458 Views
12 Pages

Incorporation of Lutein on Layered Double Hydroxide for Improving the Environmental Stability

  • Shue Li,
  • Bin Mu,
  • Wenkai Dong,
  • Oing Liang,
  • Shijun Shao and
  • Aiqin Wang

To overcome the poor stability of natural lutein to environmental factors, layered double hydroxide was incorporated by a green mechanical grinding process. The influences of external factors (chemical reagents, heating and light) on the stability of...

(This article belongs to the Section Colorants)
  • Article
  • Open Access
33 Citations
6,582 Views
14 Pages

Development of the Method for Determination of Volatile Sulfur Compounds (VSCs) in Fruit Brandy with the Use of HS–SPME/GC–MS

  • Urszula Dziekońska-Kubczak,
  • Katarzyna Pielech-Przybylska,
  • Piotr Patelski and
  • Maria Balcerek

Volatile sulfur compounds (VSCs) play an important role in the aroma profile of fermented beverages. However, because of their low concentration in samples, their analysis is difficult. The headspace solid-phase microextraction (HS–SPME) techni...

(This article belongs to the Special Issue Bioactives and Functional Ingredients in Foods and Beverages)
  • Communication
  • Open Access
9 Citations
6,351 Views
9 Pages

We developed an efficient method for synthesis of substituted N-benzoylindole via Pd(II)-catalyzed C–H functionalization of substituted N-(2-allylphenyl)benzamide. The reaction showed a broad substrate scope (including N-acetyl and N-Ts substra...

(This article belongs to the Special Issue Organic Synthesis via Transition Metal-Catalysis)
  • Article
  • Open Access
2 Citations
3,644 Views
13 Pages

The capability of synthesizing specific nanoparticles (NPs) by varying their shape, size and composition in a controlled fashion represents a typical set of engineering tools that tune the NPs magnetic response via their anisotropy. In particular, va...

(This article belongs to the Special Issue Advances in Metal Oxide Nanoparticles)
  • Article
  • Open Access
36 Citations
5,374 Views
12 Pages

Plant-based foods are characterized by significant amounts of bioactive molecules with desirable health benefits beyond basic nutrition. The Brassicaceae (Cruciferae) family consists of 350 genera; among them, Brassica is the most important one, whic...

(This article belongs to the Special Issue Recent Advances in Food and Natural Product Analysis)
  • Article
  • Open Access
16 Citations
5,199 Views
24 Pages

There is a lack of knowledge about the use of different wood species on rosé wine production. Thus, this work focused on the impact of the addition of wood chips from oak and cherry trees during the alcoholic fermentation and maturation proces...

(This article belongs to the Special Issue Alcoholic Beverages Aging Technologies)
  • Article
  • Open Access
31 Citations
5,083 Views
14 Pages

Variation Patterns of the Volatiles during Germination of the Foxtail Millet (Setaria Italic): The Relationship between the Volatiles and Fatty Acids in Model Experiments

  • PengLiang Li,
  • Yin Zhu,
  • ShaoHui Li,
  • AiXia Zhang,
  • Wei Zhao,
  • JiaLi Zhang,
  • QinCao Chen,
  • SuFen Ren,
  • JingKe Liu and
  • HuiJun Wang

Functional and nutritional compounds are increased during foxtail millet germination while bad smell is produced due to the fatty acid oxidation. To eliminate the unpleasant aroma, the origins of the volatiles must be known. A comprehensive two-dimen...

(This article belongs to the Special Issue 25th Anniversary of Molecules—Recent Advances in Flavours and Fragrances in Foods)
  • Review
  • Open Access
53 Citations
6,701 Views
17 Pages

Multitargeting Compounds: A Promising Strategy to Overcome Multi-Drug Resistant Tuberculosis

  • Giovanni Stelitano,
  • José Camilla Sammartino and
  • Laurent Roberto Chiarelli

Tuberculosis is still an urgent global health problem, mainly due to the spread of multi-drug resistant M. tuberculosis strains, which lead to the need of new more efficient drugs. A strategy to overcome the problem of the resistance insurgence could...

(This article belongs to the Section Medicinal Chemistry)
  • Article
  • Open Access
19 Citations
5,189 Views
16 Pages

Induction of Apoptosis by Gluconasturtiin-Isothiocyanate (GNST-ITC) in Human Hepatocarcinoma HepG2 Cells and Human Breast Adenocarcinoma MCF-7 Cells

  • Asvinidevi Arumugam,
  • Muhammad Din Ibrahim,
  • Saie Brindha Kntayya,
  • Nooraini Mohd Ain,
  • Renato Iori,
  • Stefania Galletti,
  • Costas Ioannides and
  • Ahmad Faizal Abdull Razis

Gluconasturtiin, a glucosinolate present in watercress, is hydrolysed by myrosinase to form gluconasturtiin-isothiocyanate (GNST-ITC), which has potential chemopreventive effects; however, the underlying mechanisms of action have not been explored, m...

(This article belongs to the Special Issue Biological Activity of Natural Substances and Their Derivatives)
  • Article
  • Open Access
24 Citations
4,862 Views
9 Pages

HPLC-DAD-Guided Isolation of Diversified Chaetoglobosins from the Coral-Associated Fungus Chaetomium globosum C2F17

  • Xiao-Wei Luo,
  • Cheng-Hai Gao,
  • Hu-Mu Lu,
  • Jia-Min Wang,
  • Zi-Qi Su,
  • Hua-Ming Tao,
  • Xue-Feng Zhou,
  • Bin Yang and
  • Yong-Hong Liu

Cytochalasans have continuously aroused considerable attention among the chemistry and pharmacology communities due to their structural complexities and pharmacological significances. Sixteen structurally diverse chaetoglobosins, 10-(indol-3-yl)-[13]...

(This article belongs to the Special Issue Natural Products from Fungi)
  • Article
  • Open Access
2 Citations
4,428 Views
21 Pages

Mesoscale Assembly of Bisteroidal Esters from Terephthalic Acid

  • Gabriel Guerrero-Luna,
  • María Guadalupe Hernández-Linares,
  • Sylvain Bernès,
  • Alan Carrasco-Carballo,
  • Diana Montalvo-Guerrero,
  • María A. Fernández-Herrera and
  • Jesús Sandoval-Ramírez

A new series of bisteroidal esters was synthesized using a spacer group, sterols and sapogenins as substrates. Steroidal dimers were prepared in high yields employing diesters of terephthalic acid as linkages at the 3β, 3′β steroidal...

(This article belongs to the Section Nanochemistry)
  • Article
  • Open Access
15 Citations
4,807 Views
11 Pages

Direct Evidence of Salinity and pH Effects on the Interfacial Interactions of Asphaltene-Brine-Silica Systems

  • Fanghui Liu,
  • Hui Yang,
  • Ting Chen,
  • Shanmeiyu Zhang,
  • Danfeng Yu,
  • Yongqiang Chen and
  • Quan Xie

The hydraulic fracturing technique remains essential to unlock fossil fuel from shale oil reservoirs. However, water imbibed by shale during hydraulic fracturing triggers environmental and technical challenges due to the low flowback water recovery....

  • Article
  • Open Access
23 Citations
6,226 Views
13 Pages

The Oxygen Consumption Kinetics of Commercial Oenological Tannins in Model Wine Solution and Chianti Red Wine

  • Jelena Jeremic,
  • Isara Vongluanngam,
  • Arianna Ricci,
  • Giuseppina Paola Parpinello and
  • Andrea Versari

One property of oenological tannins, oxygen reactivity, is commonly exploited in winemaking. The reactivity is mediated by the presence of catalysts (i.e., transition metals and sulfur dioxide) and protects wine against oxidation. This work compares...

(This article belongs to the Section Applied Chemistry)
  • Communication
  • Open Access
4 Citations
3,673 Views
6 Pages

The ω-hydroxyl-panaxytriol (1) and ω-hydroxyl-dihydropanaxytriol (2)—are rare examples of polyacetylene metabolism by microbial transformation, and these new metabolites (1, 2) from fermented red ginseng (FRG) by solid co-culture in...

(This article belongs to the Section Natural Products Chemistry)
  • Article
  • Open Access
4 Citations
4,383 Views
11 Pages

Adenosine -5′-triphosphate (ATP) plays a valuable role in metabolic activity to produce adequate energy in a biosystem. A high ATP/AMP ratio has a correlation with diabetes that induces suppression of AMP-activated protein kinase (AMPK). Matrix...

(This article belongs to the Special Issue Ionic Liquids for Chemical and Biochemical Applications II)
  • Article
  • Open Access
62 Citations
12,070 Views
23 Pages

An Overview of Self-Consistent Field Calculations Within Finite Basis Sets

  • Susi Lehtola,
  • Frank Blockhuys and
  • Christian Van Alsenoy

A uniform derivation of the self-consistent field equations in a finite basis set is presented. Both restricted and unrestricted Hartree–Fock (HF) theory as well as various density functional approximations are considered. The unitary invarianc...

(This article belongs to the Section Physical Chemistry)
  • Article
  • Open Access
50 Citations
5,776 Views
10 Pages

A nitrogen dioxide (NO2) photoacoustic sensor for environmental monitoring was developed using a low-cost high-power laser diode emitting at 450 nm. A compact low-noise photoacoustic detection module was designed to reduce the sensor size and to supp...

(This article belongs to the Special Issue Applications of Photoacoustic Spectroscopy)
  • Article
  • Open Access
26 Citations
4,810 Views
26 Pages

Nanocomposite Films of Chitosan-Grafted Carbon Nano-Onions for Biomedical Applications

  • Carlos David Grande Tovar,
  • Jorge Iván Castro,
  • Carlos Humberto Valencia,
  • Diana Paola Navia Porras,
  • José Herminsul Mina Hernandez,
  • Mayra Eliana Valencia Zapata and
  • Manuel N. Chaur

The design of scaffolding from biocompatible and resistant materials such as carbon nanomaterials and biopolymers has become very important, given the high rate of injured patients. Graphene and carbon nanotubes, for example, have been used to improv...

(This article belongs to the Section Macromolecular Chemistry)
  • Article
  • Open Access
8 Citations
3,688 Views
10 Pages

Salvinorin A Does Not Affect Seizure Threshold in Mice

  • Katarzyna Socała,
  • Urszula Doboszewska and
  • Piotr Wlaź

The κ-opioid receptor has recently gained attention as a new molecular target in the treatment of many psychiatric and neurological disorders including epilepsy. Salvinorin A is a potent plant-derived hallucinogen that acts as a highly selectiv...

  • Feature Paper
  • Review
  • Open Access
21 Citations
6,672 Views
15 Pages

Mycobacterium tuberculosis (MTB) is the causative agent of tuberculosis (TB), an ancient disease which still today causes 1.4 million deaths worldwide per year. Long-term, multi-agent anti-tubercular regimens can lead to the anticipated non-complianc...

(This article belongs to the Section Medicinal Chemistry)
  • Feature Paper
  • Communication
  • Open Access
9 Citations
5,616 Views
7 Pages

Hierarchically Porous Silk/Activated-Carbon Composite Fibres for Adsorption and Repellence of Volatile Organic Compounds

  • Aled D. Roberts,
  • Jet-Sing M. Lee,
  • Adrián Magaz,
  • Martin W. Smith,
  • Michael Dennis,
  • Nigel S. Scrutton and
  • Jonny J. Blaker

Fabrics comprised of porous fibres could provide effective passive protection against chemical and biological (CB) threats whilst maintaining high air permeability (breathability). Here, we fabricate hierarchically porous fibres consisting of regener...

(This article belongs to the Special Issue Silk Fibroin Materials)

of 5

XFacebookLinkedIn
Molecules - ISSN 1420-3049