Theoretical Chemistry Accounts

Title Publication Date Language Citations
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 functionals2007/07/12English23,043
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials1997/10/133,062
RI-MP2: first derivatives and global consistency1997/10/131,288
Towards an order-1998/01/011,224
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals2005/05/25English1,180
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity2001/12/011,147
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) elements2005/08/12English991
An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package1999/05/25940
The fundamental nature and role of the electrostatic potential in atoms and molecules2002/10/01917
QM/MM: what have we learned, where are we, and where do we go from here?2006/07/08English896
The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces1998/04/20771
Perspective on "Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects"2000/02/09676
Minimally augmented Karlsruhe basis sets2010/12/01English625
Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn2007/01/23English566
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg2010/05/28English526
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations1999/12/07483
Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method2003/06/01English466
Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set2001/05/07399
A universal approach for continuum solvent pK a calculations: are we there yet?2009/11/19English384
Towards an order- N DFT method1998/11/02382
Extensions and tests of "multimode": a code to obtain accurate vibration/rotation energies of many-mode molecules1998/11/30374
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges2012/01/01English359
The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development1997/10/13358
Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]2005/12/06English351
Molecular potential-energy surfaces for chemical reaction dynamics2002/12/01350
Symmetry numbers and chemical reaction rates2007/07/11English349
Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements2006/03/17English347
Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity"2000/02/09347
Electron correlation methods based on the random phase approximation2012/01/01English334
Orthogonalization corrections for semiempirical methods2000/04/14332