| GROMACS 3.0: a package for molecular simulation and trajectory analysis | 2001/08/01 | English | 5,559 |
| Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements | 2007/09/09 | English | 2,786 |
| Halogen bonding: the σ-hole | 2006/08/23 | English | 1,920 |
| Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters | 2012/11/28 | English | 1,433 |
| An overview of halogen bonding | 2006/09/30 | English | 1,195 |
| Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies | 2010/04/02 | English | 965 |
| Expansion of the σ-hole concept | 2008/12/11 | English | 645 |
| AllerTOP v.2—a server for in silico prediction of allergens | 2014/05/31 | English | 593 |
| COMPASS II: extended coverage for polymer and drug-like molecule databases | 2016/01/27 | English | 558 |
| σ-Holes, π-holes and electrostatically-driven interactions | 2011/05/04 | English | 535 |
| Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes | 2006/09/21 | English | 468 |
| σ-hole bonding: molecules containing group VI atoms | 2007/07/24 | English | 439 |
| σ-hole bonding between like atoms; a fallacy of atomic charges | 2008/03/04 | English | 352 |
| Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine | 2011/03/04 | English | 351 |
| Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donors | 2007/03/15 | English | 325 |
| Average local ionization energy: A review | 2010/04/22 | English | 318 |
| AMBER force-field parameters for phosphorylated amino acids in different protonation states: phosphoserine, phosphothreonine, phosphotyrosine, and phosphohistidine | 2005/10/21 | English | 291 |
| Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules | 2008/02/16 | English | 251 |
| Application of the PM6 method to modeling proteins | 2008/12/10 | English | 240 |
| A possible crystal volume factor in the impact sensitivities of some energetic compounds | 2009/09/26 | English | 240 |
| Mathematical modeling and physical reality in noncovalent interactions | 2015/02/20 | English | 228 |
| Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements | 2004/04/01 | | 216 |
| Blue shifts vs red shifts in σ-hole bonding | 2008/04/26 | English | 216 |
| DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors | 2006/09/07 | English | 202 |
| Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I) | 2012/09/12 | English | 201 |
| Solvent accessible surface area approximations for rapid and accurate protein structure prediction | 2009/02/21 | English | 189 |
| Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds | 2012/05/29 | English | 180 |
| LigBuilder: A Multi-Purpose Program for Structure-Based Drug Design | 2000/08/01 | | 172 |
| Generation and evaluation of dimension-reduced amino acid parameter representations by artificial neural networks | 2001/09/01 | | 166 |
| A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages | 2011/11/16 | English | 164 |