Solvent-assisted intramolecular proton transfer in thiopurinol: application of M06-2X functional Morteza KarimzadehNeda ManouchehriKhodabakhsh Niknam Original Research 22 September 2017 Pages: 383 - 391
Quantum chemical calculations of the active site of the solute-binding protein PsaA from Streptococcus pneumoniae explain electronic selectivity of metal binding Sergio Manzetti Original Research 21 September 2017 Pages: 393 - 401
Structural, spectroscopic and docking properties of resorcinol, its -OD isotopomer and dianion derivative: a comparative study Abdulmujeeb T. OnawoleMahmoud Abdul HalimAbdulaziz A. Al-Saadi Original Research 19 February 2018 Pages: 403 - 414
M···π-conjugated complexes: simple materials with dramatic NLO features (M = Li, Na, K, and π = butadiene, cyclobutadiene, hexatriene, benzene) Seyyedeh Marziyeh HosseiniAbedien Zabardasti Original Research 23 October 2017 Pages: 415 - 422
Tautomerism of 4-phenyl-2,4-dioxobutanoic acid. Insights from pH ramping NMR study and quantum chemical calculations Ilija N. CvijetićMiloš P. PešićMire Zloh Original Research 30 September 2017 Pages: 423 - 434
Theoretical exploring of the substituent effect on the NQR and NMR parameters in a platinum-based anticancer drug, trans-(NHC) PtI2 (para-NC5H4X) complex Sarvin Hosein SarafReza Ghiasi Original Research 10 October 2017 Pages: 435 - 440
QSAR study of 2,4-dihydro-3H-1,2,4-triazol-3-ones derivatives as angiotensin II AT1 receptor antagonists based on the Monte Carlo method Viktor StoičkovDijana StojanovićAleksandar M. Veselinović Original Research 09 October 2017 Pages: 441 - 449
Synthesis, crystal structure, and hydrogen-bonded displacive-type structural phase transition of guanidine dichloroacetate Shi-Geng LiTao-tao LiXiang Xiong Original Research 11 October 2017 Pages: 451 - 456
Influence of swelling in supercritical carbon dioxide of Ultem and polyhexafluoropropylene thin films on their gas separation properties: comparative analysis I. A. RonovaN. A. BelovS. V. Chirkov Original Research 09 October 2017 Pages: 457 - 466
Molecular modeling of potential PET imaging agents for adenosine receptor in Parkinson’s disease Z. TamijiM. SalahinejadA. Niazi Original Research 28 October 2017 Pages: 467 - 479
Theoretical conformational analysis of opiate peptides Leu-Enkephalin (H-Tyr-Gly-Gly-Phe-Leu-OH) and its two thioamide analogs (H-Tyr-Glyψ[CSNH]Gly-Phe-Leu-OH) and (H-Tyr-Gly-Glyψ[CSNH]Phe-Leu-OH) Chakib Ameziane HassaniMourad HoussatJamal Eddine Hazm Original Research 04 November 2017 Pages: 481 - 489
Arrangement and nature of intermolecular hydrogen bonding in complex biomolecular systems: modeling the vitamin C---L-alanine interaction Saeid EbrahimiHossein A. DabbaghKiamars Eskandari Original Research 24 October 2017 Pages: 491 - 502
Clˉ as the halogen bond acceptor: studies on strong halogen bonds Jiaojiao WangZheng SunYanli Zeng Original Research 28 October 2017 Pages: 503 - 511
Quantitative relationships between bond lengths, stretching vibrational frequencies, bond force constants, and bond orders in the hydrogen-bonded complexes involving hydrogen halides Fan YangRui-Zhi WuPan-Pan Zhou Original Research 07 November 2017 Pages: 513 - 521
Mapping out reaction paths for conformational changes in (M g O) n clusters: a study based on a stochastic procedure Rijaul Haque MirdhaPulak NaskarPinaki Chaudhury Original Research 02 November 2017 Pages: 523 - 532
Ion-pair recognition based on halogen bonding: a case of the crown-ether receptor with iodo-trizole moiety Li ZhouYunxiang LuHonglai Liu Original Research 04 November 2017 Pages: 533 - 540
QSAR modeling of dihydrofolate reductase inhibitors as a therapeutic target for multiresistant bacteria Jovana B. VeselinovićVukica ĐorđevićAleksandar M. Veselinović Original Research 06 November 2017 Pages: 541 - 551
A new Cu(II) three-dimensional network with 4,4′-oxybis benzoic acid: structural diversity, EPR, and magnetism Amitabha DattaKuheli DasEugenio Garribba Original Research 20 November 2017 Pages: 553 - 561
Ti functionalized carbon and boron nitride chains: a promising material for hydrogen storage A. S. ShalabiS. Abdel AalK. A. Soliman Original Research 23 December 2017 Pages: 563 - 576
Structures and electronic properties of Cu m Co n -CO2-H2O(m + n = 2~7) clusters Peiying HuoXiurong ZhangJun Zhu Original Research 20 November 2017 Pages: 577 - 584
Chloropicrin sensor based on the pristine BN nanocones: DFT studies E. VessallyR. MoladoustL. Edjlali Original Research 14 November 2017 Pages: 585 - 592
Pharmacophore modeling, 3D-QSAR, docking, and molecular dynamics simulation on topoisomerase IV inhibitors of wild type Staphylococcus aureus Srilata BalluRamesh ItteboinaVijjulatha Manga Original Research 20 November 2017 Pages: 593 - 605
Hydrogen-abstraction reactions of fully hydrogenated silicon fullerene cages with the amino radical: a density functional study Maryam AnafchehFereshteh NaderiReza Ghafouri Original Research 20 November 2017 Pages: 607 - 614
Investigation of adsorption mechanism of Fe, Cu, and Zn ions in extraction and preconcentration process on synthesized graphene oxide using an indole derivative Mohammad Reza PourjavidMajid Haji HosseiniMitra Ashouri Original Research 01 December 2017 Pages: 615 - 624
Computational study of phenolic compounds-water clusters Laëtitia CesariLaetitia Canabady-RochelleFabrice Mutelet Original Research 01 February 2018 Pages: 625 - 643
Constructing Penrose-like tilings with 7-fold symmetry A.E. Madison Original Research 08 February 2018 Pages: 645 - 655