The human side in Structural Chemistry—a survey of 30 years Balazs HargittaiIstvan Hargittai Review Article Open access 07 October 2020 Pages: 495 - 506
Simplify to understand: how to elucidate crystal structures? Alexander P. ShevchenkoVladislav A. Blatov Original Research 05 January 2021 Pages: 507 - 519
Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation Liudmyla K. SviatenkoLeonid GorbJerzy Leszczynski Original Research 04 January 2021 Pages: 521 - 527
Paradoxes and paradigms: on ambisaline ions of nitrogen Maja Ponikvar-SvetKathleen F. EdwardsJoel F. Liebman Original Research 19 October 2020 Pages: 529 - 537
Crystal structure and vibrational spectra of salts of 1H-pyrazole-1-carboxamidine and its protonation route Piotr RejnhardtMarek Daszkiewicz Original Research Open access 10 November 2020 Pages: 539 - 551
Accurate estimation of enthalpies of formation for C-, H-, O-, and N-containing compounds using DLPNO-CCSD(T1)/CBS method Olga V. DorofeevaOxana N. Ryzhova Original Research 05 January 2021 Pages: 553 - 563
Theoretical studies of size effects on surfacial properties for CL-20 and NTO nanoparticles Xiaowei WuZhichao LiuWeihua Zhu Original Research 29 September 2020 Pages: 565 - 580
Efficient approach for exploring the multiple-channel bimolecular interactions of conformationally flexible reagents. Epoxide ring opening reaction Iryna O. BorysenkoLiudmyla K. SviatenkoJerzy Leszczynski Original Research 19 October 2020 Pages: 581 - 589
DFT study on binding of single and double methane with aromatic hydrocarbons and graphene: stabilizing CH…HC interactions between two methane molecules Jovian LazareDalia DaggagTandabany Dinadayalane Original Research 20 October 2020 Pages: 591 - 605
Models for boronic acid receptors: a computational structural, bonding, and thermochemical investigation of the HB(OH)2∙H2O∙NH3 and HB(-O-CH2-CH2-O-)∙NH3∙H2O potential energy surfaces George D. MarkhamJoseph D. LarkinCharles W. Bock Original Research 09 January 2021 Pages: 607 - 621
The use and misuse of van der Waals radii Peter PolitzerJane S. Murray Original Research 19 January 2021 Pages: 623 - 629
QSAR and QSAAR modeling of nitroimidazole sulfonamide radiosensitizers: application of small dataset modeling Priyanka DeKunal Roy Original Research 25 January 2021 Pages: 631 - 642
H2O coordination in macropa complexes of f elements (Ac, La, Lu): feasibility of the 11th coordination site Attila KovácsZoltán Varga Original Research Open access 29 January 2021 Pages: 643 - 653
Another look at the structure of the (H2O)n•־ system: water anion vs. hydrated electron Trinh Le HuyenLong Van DuongMinh Tho Nguyen Original Research 17 February 2021 Pages: 655 - 665
Insight into the antioxidant and antiradical properties of colorotane sesquiterpenes extracted from Warburgia ugandensis: theoretical evaluation Joelle Nadine MbiedaDaniel LissouckDésiré Bikele Mama Original Research 15 September 2020 Pages: 667 - 677
Computer modeling of some anti-breast cancer compounds Hadiza Lawal AbdulrahmanAdamu UzairuSani Uba Original Research Open access 15 September 2020 Pages: 679 - 687
A computational molecular docking study of camptothecin similars as inhibitors for topoisomerase 1 Atidel BoudjedirKhaireddine KraimAbdelmalek Khorief Nacereddine Original Research 21 September 2020 Pages: 689 - 697
Computational investigation of the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib: combined molecular dynamics simulation and free energy calculation Jingyu ZhuHaoer ZhangJian Jin Original Research 25 September 2020 Pages: 699 - 707
A detail investigation of synergistic effects between the intramolecular hydrogen bond and π-electron delocalization in 3-hydroxy prop-2-en thial and its derivatives A. NowrooziM. R. HousaindokhtE. Nakhaei Original Research 28 September 2020 Pages: 709 - 718
Kinetic control of zinc cyamelurate crystal formations Albina S. IsbjakowaVladimir V. ChernyshevLeonid A. Aslanov Original Research 11 January 2021 Pages: 719 - 729
New N-heterocyclic plumbylenes (NHPbs) and their complexes with palladium and platinum by DFT Nazanin MohebiMohamad Zaman Kassaee Original Research 28 September 2020 Pages: 731 - 757
Study of hydrogen adsorption by N+- and Si-decorated sumanene Siham Naima Derrar Original Research 01 October 2020 Pages: 759 - 765
Insight into the halogen-bonding interactions in the C6F5X···ZH3 (X = Cl, Br, I; Z = N, P, As) and C6F5I···Z (Ph)3 (Z = N, P, As) complexes Naying PingHuaiyu ZhangYanli Zeng Original Research 12 October 2020 Pages: 767 - 774
Stability of spherical molecular complexes: a theoretical study of self-assembled M12L24 nanoballs Jorge Gutiérrez-FloresS. E. Pérez-FigueroaEstrella Ramos Original Research 13 October 2020 Pages: 775 - 785
A DFT quest for effects of fused rings on the stability of remote N-heterocyclic carbenes Parvaneh Delir Kheirollahi NezhadLeila Youseftabar-MiriEsmail Vessally Original Research 13 October 2020 Pages: 787 - 798
DFT calculations and in situ DRIFTS study of CO oxidation on CeO2/Co3O4 catalyst Liping YeBingxing YangYong Luo Original Research 14 October 2020 Pages: 799 - 804
A molecular electron density theory study of polar Diels-Alder reaction between 2,4–dimethyl–5–ethoxyoxazole and ethyl 4,4,4–trifluorocrotonate Tooba AfshariMohsen MohsenniaMahdi Rezaei Sameti Original Research 20 October 2020 Pages: 805 - 817
A selectivity study of polysubstituted pyridinylimidazoles as dual inhibitors of JNK3 and p38α MAPK based on 3D-QSAR, molecular docking, and molecular dynamics simulation Le FuYi ChenZhi-hua Lin Original Research 11 November 2020 Pages: 819 - 834
Influence of zinc and copper on the electronic, linear, and nonlinear optical properties of organometallic complexes with phenalenyl radical: a computational study Clovis KabéFridolin Tchangnwa NyaJean Marie Ndjaka Original Research 31 October 2020 Pages: 835 - 845
De novo designing, assessment of target affinity and binding interactions against aromatase: Discovery of novel leads as anti-breast cancer agents Sant Kumar VermaPooja RatreSuresh Thareja Original Research 13 November 2020 Pages: 847 - 858
Conformational analysis and quantum descriptors of two bifonazole derivatives of immense anti-tuber potential by using vibrational spectroscopy and molecular docking studies Y. Sheena MaryY. Shyma MaryB. K. Sarojini Original Research 13 November 2020 Pages: 859 - 867
Potentiality of carbon nanotube to encapsulate some alkylating agent anticancer drugs: a molecular simulation study Vahid MoradiSepideh KetabiNasrin Masnabadi Original Research 05 November 2020 Pages: 869 - 877
Discovery of small molecule PLpro inhibitor against COVID-19 using structure-based virtual screening, molecular dynamics simulation, and molecular mechanics/Generalized Born surface area (MM/GBSA) calculation Jie PangShan GaoGuangsheng Yang Original Research 22 October 2020 Pages: 879 - 886
Endocrine-disrupting potential of polybrominated diphenyl ethers (PBDEs) on androgen receptor signaling: a structural insight Ishfaq Ahmad Sheikh Original Research 21 October 2020 Pages: 887 - 897
Calculated IR absorption spectra for perfluoroalkyl and polyfluoroalkyl (PFAS) molecules Sonjae WallaceSamuel LambrakosLou Massa Original Research 30 January 2021 Pages: 899 - 907
The Nobel Prize in Physiology or Medicine—2020 Krisztina Hagymási Review Article Open access 09 February 2021 Pages: 909 - 913