| 1 | The Cologne Database for Molecular Spectroscopy, CDMS: a useful tool for astronomers and spectroscopists | Journal of Molecular Structure | 2005 | 1,596 |
| 2 | Inorganic electronic spectroscopy | Journal of Molecular Structure | 1972 | 945 |
| 3 | Synthesis and characterization by FTIR spectroscopy of silica aerogels prepared using several Si(OR)4 and R′′Si(OR′)3 precursors | Journal of Molecular Structure | 2009 | 825 |
| 4 | Interaction of drugs with bovine and human serum albumin | Journal of Molecular Structure | 2002 | 817 |
| 5 | Molvib - A flexible program for force field calculations | Journal of Molecular Structure | 1990 | 681 |
| 6 | Physics of shock waves and high-temperature hydrodynamic phenomena | Journal of Molecular Structure | 1970 | 660 |
| 7 | Materials selection guidelines for membranes that remove CO2 from gas mixtures | Journal of Molecular Structure | 2005 | 651 |
| 8 | Towards an unified hydrogen-bond theory | Journal of Molecular Structure | 2000 | 601 |
| 9 | Fluorescence quenching and ligand binding: A critical discussion of a popular methodology | Journal of Molecular Structure | 2011 | 595 |
| 10 | Non-ideal effects in organic–inorganic materials for gas separation membranes | Journal of Molecular Structure | 2005 | 539 |
| 11 | MicroScale Thermophoresis: Interaction analysis and beyond | Journal of Molecular Structure | 2014 | 526 |
| 12 | An over review on recently developed techniques, mechanisms and intermediate involved in the advanced azo dye degradation for industrial applications | Journal of Molecular Structure | 2021 | 491 |
| 13 | Solvent effects on the photochemical and fluorescence properties of zinc phthalocyanine derivatives | Journal of Molecular Structure | 2003 | 485 |
| 14 | Geometry optimization by direct inversion in the iterative subspace | Journal of Molecular Structure | 1984 | 482 |
| 15 | The hydrogen bond network in I β cellulose as observed by infrared spectrometry | Journal of Molecular Structure | 2000 | 467 |
| 16 | Structure and barrier of internal rotation of biphenyl derivatives in the gaseous state | Journal of Molecular Structure | 1985 | 466 |
| 17 | Studies of interaction between colchicine and bovine serum albumin by fluorescence quenching method | Journal of Molecular Structure | 2005 | 458 |
| 18 | Spectroscopic studies on the interaction of cinnamic acid and its hydroxyl derivatives with human serum albumin | Journal of Molecular Structure | 2004 | 453 |
| 19 | The chemist's companion | Journal of Molecular Structure | 1973 | 450 |
| 20 | Crystal and molecular structure of 4-carboxypiperidinium chloride (4-piperidinecarboxylic acid hydrochloride) | Journal of Molecular Structure | 2007 | 441 |
| 21 | Investigation of the interaction between flavonoids and human serum albumin | Journal of Molecular Structure | 2004 | 414 |
| 22 | Structural and electronic contributions to hyperpolarizability in methyl p-hydroxy benzoate | Journal of Molecular Structure | 2006 | 401 |
| 23 | Green synthesis and characterization of zinc oxide nanoparticles with antibacterial and antifungal activity | Journal of Molecular Structure | 2020 | 387 |
| 24 | Stability and structural features of DNA intercalation with ethidium bromide, acridine orange and methylene blue | Journal of Molecular Structure | 2007 | 386 |
| 25 | The dielectric response of simple organic glass formers | Journal of Molecular Structure | 1999 | 383 |
| 26 | FTIR and XRD evaluation of carbonated hydroxyapatite powders synthesized by wet methods | Journal of Molecular Structure | 2005 | 380 |
| 27 | Average structures of butadiene, acrolein, and glyoxal determined by gas electron diffraction and spectroscopy | Journal of Molecular Structure | 1968 | 377 |
| 28 | The effects of magnetic fields on water molecular hydrogen bonds | Journal of Molecular Structure | 2009 | 375 |
| 29 | The microwave spectrum, structure and dipole moment of aniline | Journal of Molecular Structure | 1974 | 363 |
| 30 | DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate | Journal of Molecular Structure | 2020 | 361 |
| 31 | Structural, magnetic, dielectric and optical properties of nickel ferrite nanoparticles synthesized by co-precipitation method | Journal of Molecular Structure | 2014 | 357 |
| 32 | Periodic potential functions for pseudorotation and internal rotation | Journal of Molecular Structure | 1972 | 356 |
| 33 | Molecular structure of benzene | Journal of Molecular Structure | 1976 | 348 |
| 34 | IR-analysis of H-bonded H2O on the pure TiO2 surface | Journal of Molecular Structure | 2004 | 331 |
| 35 | Stretching frequency versus bond distance correlation of OD(H)⋯Y (Y N, O, S, Se, Cl, Br, I) hydrogen bonds in solid hydrates | Journal of Molecular Structure | 1986 | 317 |
| 36 | Evaluation of morphological and chemical aspects of different wood species by spectroscopy and thermal methods | Journal of Molecular Structure | 2011 | 313 |
| 37 | Borate glass structure by Raman and infrared spectroscopies | Journal of Molecular Structure | 1991 | 312 |
| 38 | The structure and properties of water | Journal of Molecular Structure | 1970 | 310 |
| 39 | Infrared spectra of surface hydroxyl groups and crystalline structure of oxides | Journal of Molecular Structure | 1973 | 305 |
| 40 | Raman, mid-infrared, near-infrared and ultraviolet–visible spectroscopy of PDMS silicone rubber for characterization of polymer optical waveguide materials | Journal of Molecular Structure | 2010 | 304 |
| 41 | Influence of magnetic field on physical–chemical properties of the liquid water: Insights from experimental and theoretical models | Journal of Molecular Structure | 2008 | 303 |
| 42 | Improving copper(II) ion detection and adsorption from wastewater by the ligand-functionalized composite adsorbent | Journal of Molecular Structure | 2023 | 300 |
| 43 | Phase transitions in the system poly(N-isopropylacrylamide)/water and swelling behaviour of the corresponding networks | Journal of Molecular Structure | 2000 | 298 |
| 44 | Study of the interaction between icariin and human serum albumin by fluorescence spectroscopy | Journal of Molecular Structure | 2008 | 294 |
| 45 | The synaptic order: a key concept to understand multicenter bonding | Journal of Molecular Structure | 2002 | 290 |
| 46 | Assessing sustainable Lutetium(III) ions adsorption and recovery using novel composite hybrid nanomaterials | Journal of Molecular Structure | 2023 | 289 |
| 47 | Temperature dependence of the optical constants for liquid H2O and D2O in the far IR region | Journal of Molecular Structure | 1995 | 288 |
| 48 | Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol | Journal of Molecular Structure | 2015 | 288 |
| 49 | A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron | Journal of Molecular Structure | 2017 | 288 |
| 50 | Frontier Orbitals and Organic Chemical Reactions | Journal of Molecular Structure | 1979 | 276 |