2020 Physics Nobel laureate Roger Penrose and the Penrose pattern as a forerunner of generalized crystallography Istvan HargittaiBalazs Hargittai EDITORIAL 31 October 2020 Pages: 1 - 7
Paradigms and paradoxes: decoding the “genetic code” Stephen John KnabelIstvan Hargittai Original Research Open access 01 October 2020 Pages: 9 - 10
Paradoxes and paradigms: on ambisaline ions of oxygen, fluorine, and related oxyfluorides Maja Ponikvar-SvetKathleen F. EdwardsJoel F. Liebman Original Research 18 November 2020 Pages: 11 - 17
Biological perspective of a triazine derivative with isatin/chalcone/acridone: DFT and docking investigations Y. Sheena MaryY. Shyma MaryArzuhan Cetindağ Ciltaş Original Research 17 August 2020 Pages: 19 - 26
Alcohol molecular interaction studies on stair phosphorene nanosheets: a first-principles approach S. SaravananV. NagarajanR. Chandiramouli Original Research 19 August 2020 Pages: 27 - 36
Novel (thio)barbituric-phenoxy-N-phenylacetamide derivatives as potent urease inhibitors: synthesis, in vitro urease inhibition, and in silico evaluations Saeb SedaghatiHoma AzizianMohammad Mahdavi Original Research 22 August 2020 Pages: 37 - 48
Retention time prediction of polycyclic aromatic hydrocarbons in gas chromatography–mass spectrometry using QSPR based on random forests and artificial neural network Moona EmrarianMahmoud Reza SohrabiFariba Tadayon Original Research 22 August 2020 Pages: 49 - 61
Sensing the cathinone drug concentration in the human body by using zinc oxide nanostructures: a DFT study Wen XuHui CaoA. Sarkar Original Research 24 August 2020 Pages: 63 - 68
Revealing the structural dynamics of feline serum albumin Prapasiri PongprayoonDeanpen Japrung Original Research 24 August 2020 Pages: 69 - 77
Computational investigation of the carmustine (BCNU) alkylation mechanism using the QTAIM, IQA, and NBO models S. H. D. M. FariaJ. G. TeleschiM. O. Almeida Original Research 24 August 2020 Pages: 79 - 96
Sustainable conversion of carbon dioxide to formic acid with Rh-decorated phosphorous-doped fullerenes: a theoretical study Maryam AnafchehMansour Zahedi Original Research 25 August 2020 Pages: 97 - 106
A theoretical insight into the reducing properties of bicyclic dithia hydrocarbons and hetero-bicyclic dithiolopyrrolone compounds with rotation-restricted planar disulfide linkage Elambalassery G. JayasreeChinthu SukumarSuseeladevi Asha Original Research 25 August 2020 Pages: 107 - 113
An explorative study on diarylquinoline-based inhibitor targeting Enterococcus faecium MurF Mohammed Afzal AzamVyshaag Chembakam veetil Manoj Original Research 26 August 2020 Pages: 115 - 125
Structures and magnetic and electronic properties of the O2-adsorbed Fe2N clusters Zhen ZhaoZhi Li Original Research 28 August 2020 Pages: 127 - 133
A molecular docking simulation study on potent inhibitors against Rhizoctonia solani and Magnaporthe oryzae in rice: silver-tetrylene and bis-silver-tetrylene complexes vs. validamycin and tricyclazole pesticides Bui Thi Phuong ThuyTran Thi Ai MyNguyen Thi Ai Nhung Original Research 29 August 2020 Pages: 135 - 148
Identification of good and bad fragments of tricyclic triazinone analogues as potential PKC-θ inhibitors through SMILES–based QSAR and molecular docking Ashwani KumarParvin Kumar Original Research 01 September 2020 Pages: 149 - 165
Theoretical study of new LmDHODH and LmTXNPx complexes: structure-based relationships Plinio Cantero-LópezSara M. Robledo RestrepoGilmar G. Santafé-Patiño Original Research 02 September 2020 Pages: 167 - 177
Substituent effects of nitro group in cyclic compounds Anna JezuitaKrzysztof EjsmontHalina Szatylowicz Review Article Open access 04 September 2020 Pages: 179 - 203
Structural and thermochemical studies of pyrrolidine borane and piperidine borane by gas electron diffraction and quantum chemical calculations Aliyu M. Ja’oDerek A. WannSarah L. Masters Original Research 07 October 2020 Pages: 205 - 213
Multinuclear magnetic resonance studies of five silver(I) trinuclear pyrazolate complexes Kiyoshi FujisawaMitsuki OkanoIbon Alkorta Original Research 09 November 2020 Pages: 215 - 224
Anhydrous and hydrated [Co(en)2CO3]X salts as predictive guides for crystallization behavior in other systems Gulraiz HashmiRamy HosnyRoger A. Lalancette Original Research 25 November 2020 Pages: 225 - 234
Role of intermolecular interactions in formation of mono- and diaminopyridine crystals: study from the energetic viewpoint Irina S. KonovalovaEkaterina N. MuzykaSvitlana V. Shishkina Original Research 05 September 2020 Pages: 235 - 257
1-Naphthols as components for multifunctional material systems (MFMS): the molecular modeling approach Ilona RadkowskaPiotr Bragiel Original Research Open access 24 November 2020 Pages: 259 - 273
On the aromaticity of uracil and its 5-halogeno derivatives as revealed by theoretically derived geometric and magnetic indexes Kacper RzepielaAneta BuczekMałgorzata A. Broda Original Research Open access 23 November 2020 Pages: 275 - 283
On differences in substituent effects in substituted ethene and acetylene derivatives and their boranyl analogs Mirosław JabłońskiTadeusz M. Krygowski Original Research Open access 12 November 2020 Pages: 285 - 296
Combination of solid-state NMR, molecular mechanics and DFT calculations for the molecular structure determination of methyl glycoside benzoates Łukasz SzeleszczukTomasz GubicaDariusz M. Pisklak Original Research Open access 12 November 2020 Pages: 297 - 307
QSPR models for water solubility of ammonium hexafluorosilicates: analysis of the effects of hydrogen bonds Vladimir GelmboldtLuidmyla OgnichenkoVictor Kuz’min Original Research 05 October 2020 Pages: 309 - 319
An XAS study of the local structure in Czochralski-grown optical scheelite-type sodium-gadolinium molybdates Galina M. Kuz’michevaEvgeny V. KhramovIrina A. Kaurova Original Research 22 September 2020 Pages: 321 - 328
Critical fluid density obtained from the theory of generalized charges in accordance with the hypothesis on the first coordination number Anatoly M. Dolgonosov Original Research 13 November 2020 Pages: 329 - 336
Atom-based 3D-QSAR, molecular docking, DFT, and simulation studies of acylhydrazone, hydrazine, and diazene derivatives as IN-LEDGF/p75 inhibitors Umesh PanwarSanjeev Kumar Singh Original Research 04 September 2020 Pages: 337 - 352
A theoretical study of the structural and electronic properties of some titanocenes using DFT, TD-DFT, and QTAIM Aymard Didier Tamafo FouegueJean Hubert NonoJulius Numbonui Ghogomu Original Research 09 September 2020 Pages: 353 - 366
Influence of end-capped group on structural and electronic properties of the At-π-Ac-π-At small molecule donor for high-performance organic solar cells Nuttaporn JanprapaViwat VchirawongkwinChinapong Kritayakornupong Original Research 09 September 2020 Pages: 367 - 377
Electronic and vibrational properties of pristine and Cd, Si, Zn and Ge-doped InN nanosheet: a first principle study Amarjyoti DasR. K. Yadav Original Research 10 September 2020 Pages: 379 - 386
Insight into the combustion mechanism of nitroglycerin/nano-aluminum composite materials Ying ZhaoZheng MeiXue-Hai Ju Original Research 16 September 2020 Pages: 387 - 394
Growth behavior and properties of (HF)1–16 clusters Chongfu SongZhimei TianJunlong Liu Original Research 17 September 2020 Pages: 395 - 403
Structural and electronic properties of the adsorption molecules on Co and Fe/N-doped graphene towards the application in direct liquid fuel cell N. A. KarimN. S. ShamsulS. K. Kamarudin Original Research 17 September 2020 Pages: 405 - 415
Structural analysis of arylsulfonamide-based carboxylic acid derivatives: a QSAR study to identify the structural contributors toward their MMP-9 inhibition Subha MondalSuvankar BanerjeeTarun Jha Original Research 17 September 2020 Pages: 417 - 430
On the pivotal roles of non-covalent interactions in governing the conformational stability of halo-salicylic acids: an “atoms-in-molecules” perspective Aniruddha Ganguly Original Research 21 September 2020 Pages: 431 - 443
Oxidative dissolution of synthetic vivianites as a method for the crystallization of molecular structural motifs Esteban Rojas-GatjensChristian Viales-MonteroMavis L. Montero Original Research 22 September 2020 Pages: 445 - 455
Sensing behavior of pristine and doped C70 fullerenes to mercaptopurine drug: a DFT/TDDFT investigation Yuping YangAili SunWei Gu Original Research 05 October 2020 Pages: 457 - 468
Theoretical study of the structural and energetic properties of platinum clusters with up to 60 atoms Hao XuMohammad MolayemMichael Springborg Original Research 24 November 2020 Pages: 469 - 479
The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study Mohsen Doust MohammadiHewa Y. Abdullah Original Research 22 September 2020 Pages: 481 - 494