Role of imidazole edge to edge supramolecular interaction in the crystal packing of Cu(II)(SCN−)2(imidazole)2 complex: A novel variety of supramolecular interaction revealed by CCDC database analysis and explored through DFT computational studies
Publication date: Available online 23 October 2020Source: Journal of Molecular StructureAuthor(s): Sirajuddin Sarkar, Sourav Ranjan Ghosh, Paula Brandão, Atish Dipankar Jana (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 24, 2020 Category: Molecular Biology Source Type: research

Molecular Topological Characterization of Three Classes of Polycyclic Aromatic Hydrocarbons
Publication date: Available online 23 October 2020Source: Journal of Molecular StructureAuthor(s): S. Prabhu, G. Murugan, Micheal Arockiaraj, M. Arulperumjothi, V. Manimozhi (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 24, 2020 Category: Molecular Biology Source Type: research

Effect of modification of UiO-66 for CO2 adsorption and separation of CO2/CH4
Publication date: Available online 22 October 2020Source: Journal of Molecular StructureAuthor(s): Suresh Mutyala, Madhavi Jonnalagadda, Sobhy M. Yakout (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 24, 2020 Category: Molecular Biology Source Type: research

Theoretical analysis of electron vibrational interaction (EVI) parameters in 5d states of Eu2+ activated BaSiF6 downconversion phosphor
Publication date: Available online 22 October 2020Source: Journal of Molecular StructureAuthor(s): Abhijeet R. Kadam, Girish C. Mishra, Marta Michalska-Domanska, S.J. Dhoble (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 24, 2020 Category: Molecular Biology Source Type: research

Synthesis And Characterization Of Biologically Important Quinoline Incorporated Triazole Derivatives
Publication date: Available online 21 October 2020Source: Journal of Molecular StructureAuthor(s): Vineetha Telma D'Souza, Janardhana Nayak, Desmond Edward D'Mello, Dayananda P (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 22, 2020 Category: Molecular Biology Source Type: research

Synthesis, structural characterization and antitumoral activity of (NH4)4Li2V10O28.10H2O compound
Publication date: Available online 21 October 2020Source: Journal of Molecular StructureAuthor(s): Regaya KSIKSI, Zaineb ABDELKAFI-KOUBAA, Saoussen MLAYAH-BELLALOUNA, Dorra AISSAOUI, Naziha MARRAKCHI, Najet SRAIRI-ABID, Mohamed Faouzi ZID, Mohsen GRAIA (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 22, 2020 Category: Molecular Biology Source Type: research

Sonochemical synthesis and structural characterization of a new three mono- nuclear cobalt(II) complex, to produce tricobalt tetroxide as an effective heterojunction catalyst
Publication date: Available online 21 October 2020Source: Journal of Molecular StructureAuthor(s): Zohreh Razmara, Jan Janczak (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 22, 2020 Category: Molecular Biology Source Type: research

The Effect of Metal Salts on The Structures of 2,2-Dimethylglutarate Complexes with a Flexible 1,4-bis(imidazol-1-ylmethyl)-2,3,5,6-tetramethylbenzene
Publication date: Available online 21 October 2020Source: Journal of Molecular StructureAuthor(s): Pelin Köse Yaman, Mürsel Arıcı, Hakan Erer, Okan Zafer Yeşilel (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 22, 2020 Category: Molecular Biology Source Type: research

Ultrafast investigation of intramolecular proton transfer dynamics and vibration relaxation in 1,8-Dihydroxyanthraquinone
Publication date: Available online 22 October 2020Source: Journal of Molecular StructureAuthor(s): Chaochao Qin, Hua Liu, Simei Sun, Zhongpo Zhou, Yufang Liu (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 22, 2020 Category: Molecular Biology Source Type: research

Spectral, modeling, dna binding/cleavage and biological activity studies on the newly synthesized 4-[(Furan-2-ylmethylene)amino]-3-[(2‑hydroxy‑benzylidene)amino]-phenyl}-phenyl-methanone and some bivalent metal(II) chelates
Publication date: 15 February 2021Source: Journal of Molecular Structure, Volume 1226, Part BAuthor(s): Sharah A.A. Aldulmani (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 22, 2020 Category: Molecular Biology Source Type: research

Structures, local symmetries, and paramagnetic effects in Cs2Zn1-yCuyCl4 (y = 0, 0.3, 0.5, 0.7, and 1) mixed crystals by solid-state NMR
Publication date: Available online 15 October 2020Source: Journal of Molecular StructureAuthor(s): Ae Ran Lim (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

Synthesis, Structural Characterization and Antimicrobial Activity of Schiff bases and Benzimidazole Derivatives and Their Complexes with CoCl2, PdCl2, CuCl2 and ZnCl2
Publication date: Available online 20 October 2020Source: Journal of Molecular StructureAuthor(s): Elham Alterhoni, Aydin Tavman, Mayram Hacioglu, Onur Şahin, A. Seher Birteksöz Tan (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

Oxidation of barbituric and thiobarbituric acids by chromium trioxide in different acidic media: A kinetic and mechanistic aspects
Publication date: Available online 20 October 2020Source: Journal of Molecular StructureAuthor(s): Ahmed Fawzy, Omniah Solo, Moataz Morad (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

Theoretical evaluation of the antioxidant activity of some stilbenes using the Density Functional Theory
Publication date: Available online 20 October 2020Source: Journal of Molecular StructureAuthor(s): Salima Hamadouche, Ali Ounissi, Kaouther Bairai, Nadia Ouddai, Marco Balsamo, Alessandro Erto, Yacine Benguerba (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

Optimizing the Biosynthesis Parameters of Iron Oxide Nanoparticles Using Central Composite Design
Publication date: Available online 20 October 2020Source: Journal of Molecular StructureAuthor(s): Tedjani Mohammed Laid, Khelef Abdelhamid, Laouini Salah Eddine, Bouafia Abderrhmane (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

Understanding the corrosion inhibition effectiveness using Senecio anteuphorbium L. fraction for steel in acidic media
Publication date: Available online 21 October 2020Source: Journal of Molecular StructureAuthor(s): R. Idouhli, A. Oukhrib, M. Khadiri, O. Zakir, A. Aityoub, A. Abouelfida, A. Benharref, A. Benyaich (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

Study of antimicrobial and antioxidant activities of pyrrole-chalcones
Publication date: Available online 19 October 2020Source: Journal of Molecular StructureAuthor(s): Poonam Rawat, R.N. Singh, Alok Ranjan, Anshu Gautam, Sweta Trivedi, Mukesh Kumar (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

Synthesis of novel thiophene fused pyrazoline-thiocyanatoethanone derivative: Spectral, DFT, pharmacological, docking and in vitro antibacterial studies
Publication date: Available online 19 October 2020Source: Journal of Molecular StructureAuthor(s): K. Saranya, S. Murugavel (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

Multi-spectroscopic (FT-IR, FT-Raman, 1H NMR and 13C NMR) investigations on syringaldehyde
Publication date: Available online 19 October 2020Source: Journal of Molecular StructureAuthor(s): A. Ram Kumar, S. Selvaraj, K.S. Jayaprakash, S. Gunasekaran, S. Kumaresan, J. Devanathan, K.A. Selvam, L. Ramadass, M. Mani, P. Rajkumar (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

Synthesis, Molecular structure, Spectral Characterization, Molecular docking and biological activities of (E)-N-(2-methoxy benzylidene) anthracene-2-amine and Co(II), Cu(II) and Zn(II) complexes
Publication date: Available online 19 October 2020Source: Journal of Molecular StructureAuthor(s): P. Aravindan, K. Sivaraj, C. Kamal, P. Vennila, G. Venkatesh (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

Synthesis and characterization of gold nanoparticles (AuNPs) and ZnO decorated zirconia as a potential adsorbent for enhanced arsenic removal from aqueous solution
Publication date: Available online 19 October 2020Source: Journal of Molecular StructureAuthor(s): Jinming Hua (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

New Indolo[3,2-b]indole based small organic molecules for Organic Thin Film Transistors (OTFTs): A Combined Experimental and DFTStudy
Publication date: Available online 19 October 2020Source: Journal of Molecular StructureAuthor(s): Venkat Swamy Puli, Mahesh Subburu, Bhongiri Yadagiri, Anuj Tripathi, K.R.S. Prasad, Anindita Chatterjee, Someshwar Pola, Prabhakar Chetti (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

Identification of alkaloids from Justicia adhatoda as potent SARS CoV-2 main protease inhibitors: An in silico perspective
Publication date: Available online 19 October 2020Source: Journal of Molecular StructureAuthor(s): Rajesh Ghosh, Ayon Chakraborty, Ashis Biswas, Snehasis Chowdhuri (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

Structural topology of uranyl chromate-dichromates: preparation and crystal structures of [dabcoH2][(UO2)(CrO4)(Cr2O7)](H2O)2, [dmedaH2][(UO2)(CrO4) (Cr2O7)](H2O) and [pyH]4[(UO2)(CrO4)2(Cr2O7)]
Publication date: Available online 20 October 2020Source: Journal of Molecular StructureAuthor(s): Evgeny V. Nazarchuk, Dmitri O. Charkin, Stepan N. Kalmykov, Oleg I. Siidra (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 21, 2020 Category: Molecular Biology Source Type: research

Professor Zofia Mielke – A Real Women of Science
Publication date: Available online 19 October 2020Source: Journal of Molecular StructureAuthor(s): Rui Fausto, Karolina Anna Haupa, Malgorzata Biczysko, György Tarczay (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 19, 2020 Category: Molecular Biology Source Type: research

Synthesis, crystal structure, Hirshfeld surface, DFT calculations, Z-scan and nonlinear optical studies of novel flourinated hexahydropyrimidine
Publication date: Available online 19 October 2020Source: Journal of Molecular StructureAuthor(s): G. Kavitha, A. Dhandapani, B. Gunasekaran, M. Suresh (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 19, 2020 Category: Molecular Biology Source Type: research

Energetically Significant Cooperative π-stacked Ternary Assemblies in Ni(II) Phenanthroline Compounds involving Discrete Water Clusters: Anticancer Activities and Theoretical Studies
Publication date: Available online 19 October 2020Source: Journal of Molecular StructureAuthor(s): Pranay Sharma, Pinku Sarma, Antonio Frontera, Miquel Barceló-Oliver, Akalesh K. Verma, Bipul Sarma, Trinayan Barthakur, Manjit K. Bhattacharyya (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 19, 2020 Category: Molecular Biology Source Type: research

DFT Investigation of Atazanavir as Potential Inhibitor for 2019-nCoV Coronavirus M protease
Publication date: Available online 17 October 2020Source: Journal of Molecular StructureAuthor(s): Siyamak Shahab, Masoome Sheikhi, Radwan Alnajjar, Sultan Al Saud, Maksim Khancheuski, Aleksandra Strogova (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 18, 2020 Category: Molecular Biology Source Type: research

A Simplistic Approach for Preparation of Alkylidenemalononitrile Derivatives: Characterization, In silico Studies, Quantum Chemical Evaluation, Molecular Docking, and In vitro Biological Activity Evaluation
Publication date: Available online 17 October 2020Source: Journal of Molecular StructureAuthor(s): Iqbal Azad, Tahmeena Khan, Rumana Ahmad, Azhar Kamal, Abdul Rahman Khan, Malik Nasibullah (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 18, 2020 Category: Molecular Biology Source Type: research

Synthesis, anti-bacterial evaluation, DFT study and molecular docking as a potential 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2 inhibitors of a novel Schiff bases
Publication date: Available online 17 October 2020Source: Journal of Molecular StructureAuthor(s): Ahmed S.M. Al-Janabi, Amin O. Elzupir, Tarek A. Yousef (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 18, 2020 Category: Molecular Biology Source Type: research

Synthesis, Crystal Structure and Supramolecular Analysis of Chlorendic Acid Derivatives
Publication date: Available online 17 October 2020Source: Journal of Molecular StructureAuthor(s): Hemat M. Dardeer, Mohamed Y. Mahgoub, João Ferreira da Silva, Elghareeb E. Elboray (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 18, 2020 Category: Molecular Biology Source Type: research

Design synthesis and cytotoxicity studies of some novel indomethacin-based heterocycles as anticancer and apoptosis inducing agents
Publication date: Available online 16 October 2020Source: Journal of Molecular StructureAuthor(s): Marwa F. Harras, Rehab Sabour, Yousry A. Ammar, Ahmed B.M. Mehany, Amel M. Farrag, Sally I. Eissa (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 18, 2020 Category: Molecular Biology Source Type: research

The Electric Memory Properties of Azo-Chalcone Derivatives Based on Different Film Forming Processes
Publication date: Available online 17 October 2020Source: Journal of Molecular StructureAuthor(s): Quan Liu, Ling-Xia Jin, Jiu-Fu Lu (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 18, 2020 Category: Molecular Biology Source Type: research

Synthesis of Yb3+/Ho3+ co-doped Y2O3 nanoparticles and its application to dye sensitized solar cells
Publication date: Available online 17 October 2020Source: Journal of Molecular StructureAuthor(s): Fadzai Lesley Chawarambwa, Tika Erna Putri, Kunihiro Kamataki, Masaharu Shiratani, Kazunari Koga, Naho Itagaki, Daisuke Nakamura (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 18, 2020 Category: Molecular Biology Source Type: research

Cytotoxic Activity and Apoptosis Induction by A Series Ag(I)-NHC Complexes on Human Breast Cancer Cells and Non-Tumorigenic Epithelial Cell Line
Publication date: Available online 15 October 2020Source: Journal of Molecular StructureAuthor(s): Türkan Kutlu, Işıl Yıldırım, Hande Karabıyık, Ayten Kılınçlı, İbrahim Tekedereli, Yetkin Gök, Miriş Dikmen, Aydın Aktaş (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 16, 2020 Category: Molecular Biology Source Type: research

Molecular structures, spectral, electrochemical, DFT and antioxidant activities of copper(II) complexes with NNO donor Schiff base ligand
Publication date: Available online 15 October 2020Source: Journal of Molecular StructureAuthor(s): Yogendra Pratap Singh, Satish Kumar Patel (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 16, 2020 Category: Molecular Biology Source Type: research

Novel thermally robust warm white light emitting phosphor Ca18Li3Y(PO4)14:Dy3+: synthesis, crystal structure and luminescence property investigation
Publication date: Available online 15 October 2020Source: Journal of Molecular StructureAuthor(s): Miao Gao, Kun Li, Yuehui Yan, Shuangyu Xin, Heng Dai, Ge Zhu, Chuang Wang (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 16, 2020 Category: Molecular Biology Source Type: research

Biological Activities, DFT Calculations and Docking of Imines Tetradentates Ligands, Derived from Salicylaldehydic Compounds as metallo-beta-lactamase Inhibitors
Publication date: Available online 16 October 2020Source: Journal of Molecular StructureAuthor(s): Zakia MESSASMA, Djouhra AGGOUN, Selma HOUCHI, Ali OURARI, Yasmina OUENNOUGHI, Fatah KEFFOUS, Rachid MAHDADI (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 16, 2020 Category: Molecular Biology Source Type: research

Photochemical interaction of cyanocobalamin and hydroxocobalamin with cysteine
Publication date: Available online 16 October 2020Source: Journal of Molecular StructureAuthor(s): Kiran Qadeer, Adeel Arsalan, Iqbal Ahmad, Kaneez Fatima, Zubair Anwar, Sofia Ahmed, Saif ur Rehman Khattak, Shaukat Mahmud (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 16, 2020 Category: Molecular Biology Source Type: research

Corrigendum to “A hypervalent Bismuth(III) derivative of Tetrakis-4-methoxyphenyl porphyrin: Synthesis, spectroscopic characterisation and morphological investigations” [Journal of Molecular Structure 1202 (2020) 127320]
Publication date: Available online 14 October 2020Source: Journal of Molecular StructureAuthor(s): Padma Dechan, Gauri Devi Bajju (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 15, 2020 Category: Molecular Biology Source Type: research

Chloroquine and Hydroxychloroquine Inhibitors for COVID-19 Sialic Acid Cellular Receptor: Structure, Hirshfeld Atomic Charge Analysis and Solvent Effect
Publication date: Available online 15 October 2020Source: Journal of Molecular StructureAuthor(s): Tariq A. Altalhi, Khaled Alswat, Walaa F. Alsanie, Mohamed M. Ibrahim, Ali Aldalbahi, Hamdy S. El-Sheshtawy (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 15, 2020 Category: Molecular Biology Source Type: research

Exploration of synthesis, structural aspects, DFT studies and bio-efficacy of some new DHA-benzohydrazide based copper(II) complexes
Publication date: Available online 15 October 2020Source: Journal of Molecular StructureAuthor(s): Richa, Sunil Kumar, Jayant Sindhu, Poonam Choudhary, Sundeep Jaglan, Ennio Zangrando, Rakesh Kumar, Subash C. Sahoo, Vinod Kumar, Surinder K. Mehta, Ramesh Kataria (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 15, 2020 Category: Molecular Biology Source Type: research

Structures, local symmetries, and paramagnetic effects in Cs2Zn1-yCuyCl4 (y=0, 0.3, 0.5, 0.7, and 1) mixed crystals by solid-state NMR
Publication date: Available online 15 October 2020Source: Journal of Molecular StructureAuthor(s): Ae Ran Lim (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 15, 2020 Category: Molecular Biology Source Type: research

Synthesis of two new Schiff bases; crystal structure, Hirshfeld surface analysis, density functional theory and molecular docking
Publication date: 15 February 2021Source: Journal of Molecular Structure, Volume 1226, Part BAuthor(s): Muhammad Asam Raza, Necmi DEGE, Onur Erman DOĞAN, Tuğgan AĞAR, Sajjad Hussain Sumrra (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 15, 2020 Category: Molecular Biology Source Type: research

Identification of potential phytochemical lead against diabetic cataract: An insilico approach
Publication date: 15 February 2021Source: Journal of Molecular Structure, Volume 1226, Part BAuthor(s): Jayanth Jeevanandam, R. Madhumitha, N.T. Saraswathi (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 15, 2020 Category: Molecular Biology Source Type: research

Synthesis, Crystal structure, DFT studies and Hirshfeld surface analysis of novel isoxazole derivatives
Publication date: Available online 13 October 2020Source: Journal of Molecular StructureAuthor(s): Yassine Laamari, Aziz Auhmani, Mohamed Saadi, Lahcen El Ammari, Mostafa Khouili, My Youssef Ait Itto, Abdelwahed Auhmani, El Mostafa Ketatni (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 15, 2020 Category: Molecular Biology Source Type: research

DFT and Single-Crystal Investigation of the Pyrimethamine-Based Novel Co-Crystal Salt: 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium-4-methylbenzoate Hydrate (1:1:1) (DEMH)
Publication date: Available online 13 October 2020Source: Journal of Molecular StructureAuthor(s): Muhammad Ashfaq, Akbar Ali, Aleksey Kuznetsov, Muhammad Nawaz Tahir, Muhammad Khalid (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 15, 2020 Category: Molecular Biology Source Type: research

Fenoterol and dobutamine as COVID-19 main protease inhibitors: A virtual screening study
Publication date: Available online 13 October 2020Source: Journal of Molecular StructureAuthor(s): Kayhan Bolelli, Tugba Ertan-Bolelli, Ozan Unsalan, Cisem Altunayar-Unsalan (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 15, 2020 Category: Molecular Biology Source Type: research

Synthesis, crystal structure and anticorrosion performance of Zn(II) and Ni(II) complexes
Publication date: Available online 14 October 2020Source: Journal of Molecular StructureAuthor(s): Wenchang Wei, Zheng Liu, Runzhi Wei, Chuxin Liang, Xiao-Zhen Feng, Guo-Cheng Han (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 15, 2020 Category: Molecular Biology Source Type: research

Four new coordination polymers with a Y-shaped tricarboxylic acid ligand: Structural diversities, luminescence sensing and magnetic properties
Publication date: Available online 14 October 2020Source: Journal of Molecular StructureAuthor(s): Qing-Qing Yan, Bin Li, Guo-Ping Yong (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - October 15, 2020 Category: Molecular Biology Source Type: research