| # | Title | Journal | Year | Citations |
|---|
| 1 | The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals | Theoretical Chemistry Accounts | 2008 | 23,928 |
| 2 | Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials | Theoretical Chemistry Accounts | 1997 | 3,172 |
| 3 | Towards an order- | Theoretical Chemistry Accounts | 1998 | 2,434 |
| 4 | RI-MP2: first derivatives and global consistency | Theoretical Chemistry Accounts | 1997 | 1,347 |
| 5 | Towards an order- N DFT method | Theoretical Chemistry Accounts | 1998 | 1,283 |
| 6 | Reparameterization of hybrid functionals based on energy differences of states of different multiplicity | Theoretical Chemistry Accounts | 2001 | 1,240 |
| 7 | Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals | Theoretical Chemistry Accounts | 2005 | 1,225 |
| 8 | QM/MM: what have we learned, where are we, and where do we go from here? | Theoretical Chemistry Accounts | 2007 | 1,053 |
| 9 | Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements | Theoretical Chemistry Accounts | 2005 | 1,034 |
| 10 | An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package | Theoretical Chemistry Accounts | 1999 | 990 |
| 11 | The fundamental nature and role of the electrostatic potential in atoms and molecules | Theoretical Chemistry Accounts | 2002 | 965 |
| 12 | The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces | Theoretical Chemistry Accounts | 1998 | 805 |
| 13 | Perspective on "Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects" | Theoretical Chemistry Accounts | 2000 | 712 |
| 14 | Minimally augmented Karlsruhe basis sets | Theoretical Chemistry Accounts | 2011 | 638 |
| 15 | Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn | Theoretical Chemistry Accounts | 2007 | 577 |
| 16 | Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg | Theoretical Chemistry Accounts | 2011 | 536 |
| 17 | The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations | Theoretical Chemistry Accounts | 1999 | 513 |
| 18 | Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method | Theoretical Chemistry Accounts | 2003 | 500 |
| 19 | Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity" | Theoretical Chemistry Accounts | 2000 | 424 |
| 20 | Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set | Theoretical Chemistry Accounts | 2001 | 411 |
| 21 | A universal approach for continuum solvent pK a calculations: are we there yet? | Theoretical Chemistry Accounts | 2010 | 408 |
| 22 | Extensions and tests of "multimode": a code to obtain accurate vibration/rotation energies of many-mode molecules | Theoretical Chemistry Accounts | 1998 | 393 |
| 23 | The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development | Theoretical Chemistry Accounts | 1997 | 382 |
| 24 | Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges | Theoretical Chemistry Accounts | 2012 | 381 |
| 25 | Orthogonalization corrections for semiempirical methods | Theoretical Chemistry Accounts | 2000 | 376 |
| 26 | Molecular potential-energy surfaces for chemical reaction dynamics | Theoretical Chemistry Accounts | 2002 | 370 |
| 27 | Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267] | Theoretical Chemistry Accounts | 2006 | 367 |
| 28 | Ab initio calculation of molecular chiroptical properties | Theoretical Chemistry Accounts | 2006 | 362 |
| 29 | Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements | Theoretical Chemistry Accounts | 2006 | 357 |
| 30 | Symmetry numbers and chemical reaction rates | Theoretical Chemistry Accounts | 2007 | 353 |
| 31 | Electron correlation methods based on the random phase approximation | Theoretical Chemistry Accounts | 2012 | 353 |
| 32 | The SCC-DFTB method and its application to biological systems | Theoretical Chemistry Accounts | 2006 | 326 |
| 33 | Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications | Theoretical Chemistry Accounts | 2009 | 314 |
| 34 | Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers | Theoretical Chemistry Accounts | 2004 | 299 |
| 35 | Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD) | Theoretical Chemistry Accounts | 1998 | 287 |
| 36 | Application of a pairwise generalized Born model to proteins and nucleic acids: inclusion of salt effects | Theoretical Chemistry Accounts | 1999 | 282 |
| 37 | CL&P: A generic and systematic force field for ionic liquids modeling | Theoretical Chemistry Accounts | 2012 | 281 |
| 38 | Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches | Theoretical Chemistry Accounts | 2000 | 268 |
| 39 | Perspective on "Density functional thermochemistry. III. The role of exact exchange" | Theoretical Chemistry Accounts | 2000 | 266 |
| 40 | Cooperativity in multiple unusual weak bonds | Theoretical Chemistry Accounts | 2010 | 254 |
| 41 | Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q) | Theoretical Chemistry Accounts | 2012 | 253 |
| 42 | Conceptual density functional theory: status, prospects, issues | Theoretical Chemistry Accounts | 2020 | 249 |
| 43 | The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS | Theoretical Chemistry Accounts | 1997 | 247 |
| 44 | Thirty years of continuum solvation chemistry: a review, and prospects for the near future | Theoretical Chemistry Accounts | 2004 | 247 |
| 45 | New perspectives in multireference perturbation theory: the n-electron valence state approach | Theoretical Chemistry Accounts | 2007 | 238 |
| 46 | Exact decoupling of the relativistic Fock operator | Theoretical Chemistry Accounts | 2012 | 238 |
| 47 | A comparative analysis of Hartree-Fock and Kohn-Sham orbital energies | Theoretical Chemistry Accounts | 1998 | 237 |
| 48 | Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review | Theoretical Chemistry Accounts | 2007 | 237 |
| 49 | Does the topological approach characterize the hydrogen bond? | Theoretical Chemistry Accounts | 2000 | 235 |
| 50 | Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran | Theoretical Chemistry Accounts | 2012 | 235 |
