| # | Title | Journal | Year | Citations |
|---|
| 1 | The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level | Computational and Theoretical Chemistry | 1999 | 2,157 |
| 2 | Analysis of the geometry of the hydroxymethyl radical by the “different hybrids for different spins” natural bond orbital procedure | Computational and Theoretical Chemistry | 1988 | 1,905 |
| 3 | A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives | Computational and Theoretical Chemistry | 1999 | 1,795 |
| 4 | Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon | Computational and Theoretical Chemistry | 1996 | 1,013 |
| 5 | QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis | Computational and Theoretical Chemistry | 2003 | 887 |
| 6 | Segmented contraction scheme for small-core lanthanide pseudopotential basis sets | Computational and Theoretical Chemistry | 2002 | 653 |
| 7 | Implementation of the table CI method: Matrix elements between configurations with the same number of open-shells | Computational and Theoretical Chemistry | 1985 | 639 |
| 8 | Segmented contraction scheme for small-core actinide pseudopotential basis sets | Computational and Theoretical Chemistry | 2004 | 616 |
| 9 | Time-dependent density-functional theory for molecules and molecular solids | Computational and Theoretical Chemistry | 2009 | 558 |
| 10 | Thermodynamical properties of solids from microscopic theory: applications to MgF2 and Al2O3 | Computational and Theoretical Chemistry | 1996 | 523 |
| 11 | Chemical content of the kinetic energy density | Computational and Theoretical Chemistry | 2000 | 504 |
| 12 | Molecular fields in quantitative structure–permeation relationships: the VolSurf approach | Computational and Theoretical Chemistry | 2000 | 503 |
| 13 | Calculation of shrinkage corrections in harmonic approximation | Computational and Theoretical Chemistry | 1985 | 449 |
| 14 | Non-linear optical properties of novel fluorenyl derivatives—ab initio quantum chemical calculations | Computational and Theoretical Chemistry | 2002 | 413 |
| 15 | A further exploration of a nucleophilicity index based on the gas-phase ionization potentials | Computational and Theoretical Chemistry | 2008 | 367 |
| 16 | Molecular mechanics parameters | Computational and Theoretical Chemistry | 1994 | 326 |
| 17 | Pitfalls in QSAR | Computational and Theoretical Chemistry | 2003 | 300 |
| 18 | Development of an all-atom force field for heterocycles. Properties of liquid pyridine and diazenes | Computational and Theoretical Chemistry | 1998 | 296 |
| 19 | Experimental and density functional studies on 4-(3,4-dihydroxybenzylideneamino)antipyrine, and 4-(2,3,4-trihydroxybenzylideneamino)antipyrine | Computational and Theoretical Chemistry | 2009 | 292 |
| 20 | Study of the solvent effect on the enthalpies of homolytic and heterolytic N–H bond cleavage in p-phenylenediamine and tetracyano-p-phenylenediamine | Computational and Theoretical Chemistry | 2010 | 281 |
| 21 | Performance of the Vienna ab initio simulation package (VASP) in chemical applications | Computational and Theoretical Chemistry | 2003 | 275 |
| 22 | Robust and variational fitting: Removing the four-center integrals from center stage in quantum chemistry | Computational and Theoretical Chemistry | 2000 | 274 |
| 23 | Quantum chemical studies on some imidazole derivatives as corrosion inhibitors for iron in acidic medium | Computational and Theoretical Chemistry | 2002 | 267 |
| 24 | Statistical analysis of the molecular surface electrostatic potential: an approach to describing noncovalent interactions in condensed phases | Computational and Theoretical Chemistry | 1998 | 255 |
| 25 | The second-order Jahn-Teller effect | Computational and Theoretical Chemistry | 1983 | 253 |
| 26 | Quantum chemistry study on the relationship between molecular structure and corrosion inhibition efficiency of amides | Computational and Theoretical Chemistry | 2002 | 252 |
| 27 | Density functional calculations of bond dissociation energies for NO2 scission in some nitroaromatic molecules | Computational and Theoretical Chemistry | 2002 | 247 |
| 28 | Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface | Computational and Theoretical Chemistry | 2010 | 243 |
| 29 | Local softness and chemical reactivity in the molecules CO, SCN− and H2CO | Computational and Theoretical Chemistry | 1988 | 233 |
| 30 | Extension of AM1 to the halogens | Computational and Theoretical Chemistry | 1988 | 221 |
| 31 | Nature of H-bonding in clusters, liquids, and enzymes: an ab initio, natural bond orbital perspective | Computational and Theoretical Chemistry | 1997 | 219 |
| 32 | Structure and vibrational spectra of p-methylaniline: Hartree-Fock, MP2 and density functional theory studies | Computational and Theoretical Chemistry | 2003 | 216 |
| 33 | Quantitative structure–activity relationships (QSARs) in toxicology: a historical perspective | Computational and Theoretical Chemistry | 2003 | 205 |
| 34 | Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation | Computational and Theoretical Chemistry | 2010 | 205 |
| 35 | A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions | Computational and Theoretical Chemistry | 2009 | 199 |
| 36 | The structure of aniline by ab initio studies | Computational and Theoretical Chemistry | 1993 | 198 |
| 37 | Two-component methods of relativistic quantum chemistry: from the Douglas–Kroll approximation to the exact two-component formalism | Computational and Theoretical Chemistry | 2001 | 198 |
| 38 | Concerning the precision of standard density functional programs: Gaussian, Molpro, NWChem, Q-Chem, and Gamess | Computational and Theoretical Chemistry | 2006 | 197 |
| 39 | Planar and inherently non-tetrahedral tetracoordinate carbon: a status report * | Computational and Theoretical Chemistry | 1995 | 193 |
| 40 | Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties | Computational and Theoretical Chemistry | 1991 | 192 |
| 41 | Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon | Computational and Theoretical Chemistry | 1996 | 189 |
| 42 | Structure and free energy of complex thermodynamic systems | Computational and Theoretical Chemistry | 1988 | 186 |
| 43 | Quantum chemistry of the excited state: 2005 overview | Computational and Theoretical Chemistry | 2005 | 185 |
| 44 | Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model | Computational and Theoretical Chemistry | 1991 | 183 |
| 45 | Statistically-based interaction indices derived from molecular surface electrostatic potentials: a general interaction properties function (GIPF) | Computational and Theoretical Chemistry | 1994 | 183 |
| 46 | Well-tempered gaussian basis set expansions of Roothaan-Hartree-Fock atomic wavefunctions for lithium through mercury | Computational and Theoretical Chemistry | 1988 | 182 |
| 47 | Gas phase model of an ionic liquid: semi-empirical and ab initio bonding and molecular structure | Computational and Theoretical Chemistry | 2002 | 181 |
| 48 | An approximate DFT method for QM/MM simulations of biological structures and processes | Computational and Theoretical Chemistry | 2003 | 172 |
| 49 | An accurate density functional method for the study of magnetic properties: the PBE0 model | Computational and Theoretical Chemistry | 1999 | 168 |
| 50 | Predicting the antioxidant activity of curcumin and curcuminoids | Computational and Theoretical Chemistry | 2002 | 167 |
