Theoretical Chemistry Accounts

Title Publication Date Language Citations
Ab initio calculation of molecular chiroptical properties2005/12/06English327
The SCC-DFTB method and its application to biological systems2005/12/23English294
CL&P: A generic and systematic force field for ionic liquids modeling2012/02/17English274
Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers2003/12/01English269
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications2009/08/08English269
Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)1998/12/11264
Perspective on "Density functional thermochemistry. III. The role of exact exchange"2000/02/09256
Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches2000/07/21253
Cooperativity in multiple unusual weak bonds2009/11/25English241
Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)2012/02/01English240
Application of a pairwise generalized Born model to proteins and nucleic acids: inclusion of salt effects1999/05/25239
Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran2012/06/01English233
A comparative analysis of Hartree-Fock and Kohn-Sham orbital energies1998/04/20232
New perspectives in multireference perturbation theory: the n-electron valence state approach2006/12/12English222
Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review2006/12/08English221
Exact decoupling of the relativistic Fock operator2012/01/01English218
Conceptual density functional theory: status, prospects, issues2020/01/31English218
Does the topological approach characterize the hydrogen bond?2000/05/12214
Thirty years of continuum solvation chemistry: a review, and prospects for the near future2004/06/08English214
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf?Hg2004/11/16English213
The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS1997/07/18213
Polymatic: a generalized simulated polymerization algorithm for amorphous polymers2013/01/29English204
Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction1997/12/10202
Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution2004/07/19English202
Electron localization function for transition-metal compounds2002/10/01202
Optimisation of accurate rutile TiO2 (110), (100), (101) and (001) surface models from periodic DFT calculations2007/01/13English202
Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry2006/01/14English198
Relativistic Gaussian basis sets for the elements K - Uuo2001/01/19192
A quantitative measure of bond polarity from the electron localization function and the theory of atoms in molecules2001/07/01191
Density functional calculations of NMR chemical shifts and ESR g-tensors1998/04/20183