Sydney Brenner (1927–2019)—One of the greats of our science on new frontiers Istvan Hargittai Editorial 03 May 2019 Pages: 627 - 632
The strange case of achiral compounds which were reported to always crystallize in the same chiral group Ibon AlkortaJosé Elguero Review Article 18 January 2019 Pages: 633 - 636
Geometrical structures of trimetallic Ag–Pd–Pt and Au–Pd–Pt clusters up to 147 atoms Rong-Bin DuYi-Qing XuTao Liu Original Research 26 October 2018 Pages: 637 - 645
Size and shape effects on complexes of fullerenes with carbon nanorings: C50 and C76 as [10]CPP and [6]CPPA guests Iván González-VelosoJesús Rodríguez-OteroEnrique M. Cabaleiro-Lago Original Research 29 October 2018 Pages: 647 - 656
Investigation on probing explosive nitroaromatic compound vapors using graphyne nanosheet: a first-principle study V. NagarajanR. Chandiramouli Original Research 03 November 2018 Pages: 657 - 667
Intermolecular complexes of [B6H6]2− with nH2 (n = 1-8) molecules: a theoretical study Ali RahmaniAbedien ZabardastiAli Kakanejadifard Original Research 07 November 2018 Pages: 669 - 680
H2-release from alcohols, diols, and compounds with amino functionality promoted by titanium(II) sandwich complex, [Cp2Ti]: a theoretical approach Avik GhoshTamalika AshAbhijit K. Das Original Research 08 November 2018 Pages: 681 - 690
Electronic structure and UV–Vis spectra simulation of square planar Bis(1-(4-methylphenylazo)-2-naphtol)-Transition metal complexes [M(L)2]x (M = Ni, Pd, Pt, Cu, Ag, and x = − 1, 0, + 1): DFT and TD-DFT study Bachir ZouchouneLakhdar Mansouri Original Research 09 November 2018 Pages: 691 - 701
Biological evaluation of 9-(1H-Indol-3-yl) xanthen-4-(9H)-ones derivatives as noncompetitive α-glucosidase inhibitors: kinetics and molecular mechanisms Maryam NourisefatNajmeh SalehiAli Akbar Moosavi-Movahedi Original Research 14 November 2018 Pages: 703 - 714
DFT study of SiO2 nanoparticles as a drug delivery system: structural and mechanistic aspects Mina NajafiAli MorsaliMohammad Reza Bozorgmehr Original Research 15 November 2018 Pages: 715 - 726
Computational studies on G-quadruplex DNA-stabilizing property of novel Wittig-based Schiff-Base ligands and their copper(II) complexes Bathula RajasekharChandan KumarToka Swu Original Research 17 November 2018 Pages: 727 - 742
Ten-membered rings as key interaction motifs in folding of desmuramyl di-, tri-, and tetrapeptides Rosana RibićIvan KodrinSrđanka Tomić Original Research 17 November 2018 Pages: 743 - 754
Elucidating the intermolecular hydrogen bonding interaction of proline with amides—quantum chemical calculations Geetanjali ChopraNeha ChopraDamanjit Kaur Original Research 19 November 2018 Pages: 755 - 767
Theoretical analysis of frontier orbitals, electronic transitions, and global reactivity descriptors of M(CO)4L2 type metal carbonyl complexes: a DFT/TDDFT study Elvan ÜstünSerpil Demir DüşünceliIsmail Özdemir Original Research 19 November 2018 Pages: 769 - 775
Solvent effects on the molecular stability, intramolecular hydrogen bond, and π-electron delocalization in the simple RAHB systems with different donors and acceptors: a quantum chemical study Ramin RafatAlireza Nowroozi Original Research 19 November 2018 Pages: 777 - 785
Comprehensive DFT calculations on organic sulfuric acid derivatives to design of powerful neutral organic superacids Hamid SaeidianBahareh ShamsZohreh Mirjafary Original Research 20 November 2018 Pages: 787 - 793
A mainly NMR-based structure elucidation of a surprising vindoline trimer with the aid of non-uniform sampled 1H-13C HSQC and HMBC spectra Áron SzigetváriAndrás KeglevichCsaba Szántay Jr Original Research 01 February 2019 Pages: 795 - 804
Structure and bonding of new boron and carbon superpolyhedra Olga A. GapurenkoRuslan M. MinyaevVladimir I. Minkin Original Research 10 January 2019 Pages: 805 - 814
The conformational space of diphenylamine-2,2'-dicarboxaldehyde. “Whoever reports a saying in the name of the one who said it brings redemption to the world.” Sergey PogodinP. Ulrich BiedermannIsrael Agranat Original Research 21 February 2019 Pages: 815 - 825
Oxidation of 2-mercaptopyridine N-oxide upon iodine agent: structural and FT-IR studies on charge-assisted hydrogen bonds CAHB(+) and I…I halogen interactions in 2,2′-dithiobis(pyridine N-oxide) ionic cocrystal K. Wzgarda-RajA. J. Rybarczyk-PirekM. Palusiak Original Research Open access 11 March 2019 Pages: 827 - 833
The electronic structure, solvatochromism, and electric dipole moments of new Schiff base derivatives using absorbance and fluorescence spectra Yadigar Gülseven SıdırCebrail Aslanİsa Sıdır Original Research 22 November 2018 Pages: 835 - 851
Semi-correlations as a tool to build up categorical (active/inactive) model of GABAA receptor modulator activity Alla P. ToropovaAndrey A. ToropovEmilio Benfenati Original Research 22 November 2018 Pages: 853 - 861
Polycaprolactone nanocomposite systems used to deliver ifosfamide anticancer drug: molecular dynamics simulations Azin Mazloom-JalaliZahra Shariatinia Original Research 23 November 2018 Pages: 863 - 876
Thermodynamic and kinetic studies of the retro-Diels-Alder reaction of 1,4-cyclohexadiene, 4H-pyran 4H-thiopyran, 1,4-dioxine, and 1,4-dithiine: a theoretical investigation Elham Sheikh AnsariReza GhiasiAli Forghaniha Original Research 23 November 2018 Pages: 877 - 885
Computational modeling and study of the anti-cancer activity of novel NSAID 1-acyl-4-cycloalkyl/arylsemicarbazide and 1-acyl-5-benzyloxy/hydroxy carbamoylcarbazide derivatives using molecular docking and molecular dynamics simulations Maryam TadayonZahra Garkani-Nejad Original Research 26 November 2018 Pages: 887 - 898
Quantum chemical study on isomerization and transformation of hexabromocyclododecanes Haijie CaoShijie WuMaoxia He Original Research 26 November 2018 Pages: 899 - 910
Portraying the selectivity of GSK-3 inhibitors towards CDK-2 by 3D similarity and molecular docking Liliana PacureanuSorin AvramLuminita Crisan Original Research 26 November 2018 Pages: 911 - 923
Prediction of different antibacterial activity in a new set of formyl hydroxyamino derivatives with potent action on peptide deformylase using structural information Saeed YousefinejadMarjan MahboubifarSahar Rasekh Original Research 29 November 2018 Pages: 925 - 936
Theoretical investigation of the gas-phase reaction of NiO+ with ethane Zhao-Xuan YuanYong-Cheng Wang Original Research 05 December 2018 Pages: 937 - 944
Determination of structures of cobalt(II)-chloro complexes in hydrochloric acid solutions by X-ray absorption spectroscopy at 298 K Masahito UchikoshiKozo Shinoda Original Research 07 December 2018 Pages: 945 - 954
Electronic structure and stability of anionic AuGen (n = 1–20) clusters and assemblies: a density functional modeling Debashis Bandyopadhyay Original Research 10 December 2018 Pages: 955 - 963
Halogen bonds and metal bonds involving superalkalies M2OCN/M2NCO (M = Li, Na) complexes Baishu ZhengFengxiang ZhouXunlei Ding Original Research 10 December 2018 Pages: 965 - 977
Electronic properties of B12N12 fullerene–like nanoclusters functionalized with Schiff bases: a DFT study Rezvan RahimiMohammad Solimannejad Original Research 10 December 2018 Pages: 979 - 987
Spatial packing of diols and esters with imidazoquinazoline ring—quantum-mechanical modeling K. HęclikA. SzyszkowskaI. Zarzyka Original Research Open access 18 March 2019 Pages: 989 - 1001
Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases Mariusz MichalczykWiktor ZierkiewiczSteve Scheiner Original Research Open access 25 April 2019 Pages: 1003 - 1014
Theoretical design of bistetrazole diolate derivatives as novel non-nitro energetic salts with low sensitivity Sheng-Xiang ZhaoQi-Ying XiaXue-Hai Ju Original Research 10 December 2018 Pages: 1015 - 1022
DFT study of adenine–cytosine mismatch in quaternary systems involving DNA bases Hamid Reza MasoodiSotoodeh BagheriZahra Anvari Original Research 10 December 2018 Pages: 1023 - 1031
Theoretical study on the grafting reaction of maleimide and its derivatives to polyethylene in the UV radiation cross-linking process Yang WangHui ZhangZhiguo Chen Original Research 14 December 2018 Pages: 1033 - 1039
Interactions and physical properties of energetic poly-(phthalazinone ether sulfone ketones) (PPESKs) and ε-hexanitrohexaazaisowurtzitane (ε-CL-20) based polymer bonded explosives: a molecular dynamics simulations Yao ShuShaowen ZhangXiaoyong Ding Original Research 19 December 2018 Pages: 1041 - 1055
Metal-doped ethylene complexes for hazardous gas molecule sensing Nilesh IngaleRavinder KondaAjay Chaudhari Original Research 19 December 2018 Pages: 1057 - 1066
A computational study on hydrogenation of CO2, catalyzed by a bridged B/N frustrated Lewis pair Manas GharaPratim K. Chattaraj Original Research 02 January 2019 Pages: 1067 - 1077
Unprecedented reaction course of 1-phenyl-2H,6H-imidazo[1,5-c]quinazoline-3,5-dione with 3-M excess of ethylene oxide Agnieszka SzyszkowskaKarol HęclikIwona Zarzyka Original Research Open access 08 January 2019 Pages: 1079 - 1094
Interplay of thermochemistry and Structural Chemistry, the journal (volume 28, 2017, issues 5–6), and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 15 November 2018 Pages: 1095 - 1104
Interplay of thermochemistry and Structural Chemistry: the journal (volume 29, 2018, issues 1–2) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 30 April 2019 Pages: 1105 - 1115