1.9(top 9%)
Impact Factor
2(top 9%)
extended IF
112(top 3%)
H-Index
2.6K
authors
3.7K
papers
102K
citations
2.2K
citing journals
42K
citing authors

Most Cited Articles of Theoretical Chemistry Accounts

TitleYearCitations
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 functionals200819.1K
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials19972.8K
Towards an order-19982.3K
RI-MP2: first derivatives and global consistency19971.2K
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity20011.1K
Towards an order-N DFT method19981.1K
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals2005985
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) elements2005939
QM/MM: what have we learned, where are we, and where do we go from here?2007921
An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package1999838
The fundamental nature and role of the electrostatic potential in atoms and molecules2002759
The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces1998693
Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects”2000592
Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method2003453
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations1999435
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg2011414
Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn2007396
Minimally augmented Karlsruhe basis sets2011388
Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set2001374
Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”2000374
A universal approach for continuum solvent pK a calculations: are we there yet?2010359
Extensions and tests of “multimode”: a code to obtain accurate vibration/rotation energies of many-mode molecules1998358
Ab initio calculation of molecular chiroptical properties2006341
Molecular potential-energy surfaces for chemical reaction dynamics2002341
Orthogonalization corrections for semiempirical methods2000327