Energetic and geometric characteristics of the substituents. Part 1. The case of NO2 and NH2 groups in their mono-substituted derivatives of simple benzenoid hydrocarbons Paweł A. WieczorkiewiczHalina SzatylowiczTadeusz M. Krygowski OriginalPaper Open access 05 March 2021 Pages: 915 - 923
A 13C chemical shifts study of iodopyrazoles: experimental results and relativistic and non-relativistic calculations Ibon AlkortaRosa M. ClaramuntWolfgang Holzer Original Research 05 March 2021 Pages: 925 - 937
Vaporization enthalpies and vapor pressures of the major components of opopanax oil, α-santalene, cis α-bisabolene, cis α-bergamotene Dustin BartonJames Chickos Original Research 24 March 2021 Pages: 939 - 952
BODIPY dimers: structure, interaction, and absorption spectrum Patryk RybczynskiAnna Kaczmarek-Kȩdziera Original Research Open access 26 March 2021 Pages: 953 - 965
The self-organizing vector of atom-pairs proportions: use to develop models for melting points Alla P. ToropovaAndrey A. ToropovEmilio Benfenati Original Research 05 April 2021 Pages: 967 - 971
Paradigms and paradoxes: the ionization potential of atomic astatine (Z =85), polonium (Z = 84), and some other elements—what does this value tell us about the energetics of atomic and diatomic halogens Maja Ponikvar-SvetKathleen F. EdwardsJoel F. Liebman Original Research 03 March 2021 Pages: 973 - 976
Study of excited state relaxation by time-resolved spectroscopy in conjugated substituted polyene bis-oxazoles K. MaikoD. MerzhyievskyiV. Brovarets Original Research 01 March 2021 Pages: 977 - 987
Protonation sites and hydrogen bonding in mono-hydrobromide salts of two N,4-diheteroaryl 2-aminothiazoles Denise BöckAndreas BeuchelRüdiger W. Seidel Original Research Open access 19 February 2021 Pages: 989 - 996
TDDFT investigation on electronically excited-state hydrogen-bonding properties and ESIPT mechanism for the 2-(1H-imidazol-2-yl)-phenol compound Guang YangKaifeng ChenDapeng Yang Original Research 28 September 2020 Pages: 997 - 1003
Computational investigation of 4,5-diphenyl-1H-pyrrole-3-carboxylic acid derivatives as B-cell lymphoma-extra large (Bcl-xL) inhibitors by using 3D-QSAR, molecular docking, and molecular dynamics simulations Heng ZhangXi GuNing Li Original Research 23 October 2020 Pages: 1005 - 1018
Investigation and comparison of pristine/doped BN, AlN, and CN nanotubes as drug delivery systems for Tegafur drug: a theoretical study Batoul MakiabadiMohammad ZakarianezhadSeyede Samira Hosseini Original Research 18 November 2020 Pages: 1019 - 1037
Homology modelling and virtual screening to explore potent inhibitors for MAP2K3 protein Manan BhargaviNazmina VhoraSarita Rajender Potlapally Original Research 18 November 2020 Pages: 1039 - 1051
A theoretical investigation on decarboxylation mechanism of antibiotic para-aminosalicylic acid to highly toxic form meta-aminophenol Niloofar HematiFarshad ShiriMohammad Hosein Farzaei Original Research 19 November 2020 Pages: 1053 - 1060
Design of novel SHP2 inhibitors using Topomer CoMFA, HQSAR analysis, and molecular docking Jian-Bo TongDing LuoShuai Bian Original Research 24 November 2020 Pages: 1061 - 1076
Unexpected Z/E isomerism of N-methyl-O-phosphothioyl benzohydroxamic acids, their oxyphilic reactivity and inertness to amines Arkadiusz MajewskiJarosław ChojnackiWitold Przychodzeń Original Research 04 January 2021 Pages: 1077 - 1091
Correction to: Unexpected Z/E isomerism of N-methyl-O-phosphothioyl benzohydroxamic acids, their oxyphilic reactivity and inertness to amines Arkadiusz MajewskiJarosław ChojnackiWitold Przychodzeń Correction 09 February 2021 Pages: 1093 - 1093
Design of C-H-N-O based new hetero-cyclic high energy density molecules: a theoretical survey Mriganka Sekhar MannaChandan Kumar DasSusanta Ghanta Original Research 05 January 2021 Pages: 1095 - 1104
A quest for stable bicyclic carbenes with one, two, and three carbenic centers at theoretical level Nastaran AbediniMohamad Z. Kassaee Original Research 05 January 2021 Pages: 1105 - 1112
Exploring the electron-hole transport nature and optoelectronic properties of 4-nitro-4′-amino-azobenzene-based dyes Ahmad Irfan Original Research 06 January 2021 Pages: 1113 - 1121
QSAR analysis of the acetylcholinesterase inhibitory activity of some tertiary amine derivatives of cinnamic acid Mohsen NekoeiniaSaeed Yousefinejad Original Research 06 January 2021 Pages: 1123 - 1132
Tuning the electronic and optical properties of silicon-germanium nanosheet through doping with boron and phosphorus: a first principle study Amarjyoti DasR. K. Yadav Original Research 06 January 2021 Pages: 1133 - 1140
Structure- and ligand- based studies to gain insight into the pharmacological implications of histamine H3 receptor Ana BorotaLiliana HalipMircea Mracec Original Research 06 January 2021 Pages: 1141 - 1149
Host-guest molecular encapsulation of cucurbit[7]uril with dillapiole congeners using docking simulation and density functional theory approaches Siti Fatimah Zaharah MustafaSiti Rosilah ArsadHasmerya Maarof Original Research 06 January 2021 Pages: 1151 - 1161
Hydrogen-bonded cluster of nitroxyl: many-body analysis and spectroscopic characterization Bhagwat KharatMahadevappa NaganathappaAjay Chaudhari Original Research 07 January 2021 Pages: 1163 - 1170
Adsorption of HOOO. radical on pristine and doped graphene—a first-principles study Baharul Islam LaskarPradeep Kumar Shukla Original Research 07 January 2021 Pages: 1171 - 1179
Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages Masoome SheikhiYavar AhmadiSiyamak Shahab Original Research 07 January 2021 Pages: 1181 - 1196
Tyrosine amino acid as a sustainable material for chemical functionalization of single-wall BC2N nanotubes: quantum chemical study Ke ChenQifei ZengA. Sarkar Original Research 07 January 2021 Pages: 1197 - 1203
Detonation performance of nitroaromatic decorated carbon nanotubes Susan SarvarianMehdi Zamani Original Research 07 January 2021 Pages: 1205 - 1217
Design of novel optically active oligomers consist of units similar to BODIPY molecules Seyed Erfan HadaviHamid Reza ShamloueiHomayoon Bahrami Original Research 07 January 2021 Pages: 1219 - 1230
Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives Gorana S. MrđanGyöngyi Gy. VastagBorko M. Matijević Original Research 07 January 2021 Pages: 1231 - 1245
Molecular stabilities, conformational analyses and molecular docking studies of benzimidazole derivatives bearing 1,2,4-triazole as EGFR inhibitors Arzu Karayel Original Research 11 March 2021 Pages: 1247 - 1259
The unique structure of [(C4H9)4N]3[Pb(NO3)5]—one step forward in understanding transport properties in tetra-n-butylammonium-based solid electrolytes Nargiz B. AsanbaevaDenis A. RychkovNikolay F. Uvarov Original Research 28 January 2021 Pages: 1261 - 1267
Role of non-conventional hydrogen bonding in controlling regioselectivity for nucleophilic aromatic substitution of 4,6-dinitroisoindoline-1,3-dione with 1,2,3-triazole isomers: a computational studies Amrit SinghAmritpal SinghAmandeep Saroa Original Research 07 January 2021 Pages: 1269 - 1278
Regioselective synthesis and DFT computational studies of novel β-hydroxy-1,4-disubstituted-1,2,3-triazole-based benzodiazepinediones using click cycloaddition reaction Hossein PaghandehMaryam Khalili FoumeshiHamid Saeidian Original Research 07 January 2021 Pages: 1279 - 1287
Gaussian field-based comparative 3D QSAR modelling for the identification of favourable pharmacophoric features of chromene derivatives as selective inhibitors of ALR2 over ALR1 Sant Kumar VermaNiraj KumarSuresh Thareja Original Research 07 January 2021 Pages: 1289 - 1298
Exploring substituents and solvent effects on the reduction potential and molecular properties of five derivatives of hydroxybenzophenone (HBP) with their possible conformations and isomers Adebayo A. AdeniyiJeanet Conradie Original Research 07 January 2021 Pages: 1299 - 1310
Machine learning lattice constants of zircon-group minerals MXO4 Yun ZhangXiaojie Xu Original Research 07 January 2021 Pages: 1311 - 1326
Theoretical introduction and design of Si/N catalysts as efficient reducing agents in CO2 hydroboration by planar Si/N π-conjugated molecules Hossein Sabet-SarvestaniHossein Eshghi Original Research 07 January 2021 Pages: 1327 - 1340
Structure and intermolecular interactions of the fully negative solvatochromic merocyanine in the crystal phase Svitlana V. ShishkinaAlexander A. IshchenkoAndrii V. Kulinich Original Research 31 March 2021 Pages: 1341 - 1345
Sir Robert Robinson—Minor Prophet, a most senior referee, a story of darkness and light Israel Agranat Short Communication 01 April 2021 Pages: 1347 - 1351