Theoretical Chemistry Accounts

Title Publication Date Language Citations
Relativistic and nonrelativistic finite nucleus optimized triple-zeta basis sets for the 4 p , 5 p and 6 p elements2002/12/01181
A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure2020/01/14English180
A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models1997/10/13176
Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM – MD procedure for accurate simulations of ions and complexes2005/12/14English174
The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory2002/06/01173
Electronic excitation of sulfur-organic compounds - performance of time-dependent density functional theory2001/07/01173
Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states2004/07/01English167
Extension of the platform of applicability of the SM5.42R universal solvation model1999/11/12166
Resistance distance and Laplacian spectrum2003/11/01165
Improper, blue-shifting hydrogen bond2002/12/01164
Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory2002/10/01164
Direct SCF direct static-exchange calculations of electronic spectra1997/10/13162
The 1-D hindered rotor approximation2007/07/24English162
Basis-set dependence of nuclear spin-spin coupling constants1998/05/12161
Optical Properties of Noble Metal Clusters as a Function of the Size: Comparison between Experiments and a Semi-Quantal Theory2006/02/22English161
Quantum chemical modeling of enzyme active sites and reaction mechanisms2005/11/15English161
Similarities and differences in the structure of 3 d -metal monocarbides and monoxides2003/07/01151
An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces2014/07/10English149
Identification of deadwood in configuration spaces through general direct configuration interaction2001/10/01English149
Weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes1999/06/16144
Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent2003/12/29English144
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y–Cd2006/10/12English139
Estimating the Hartree—Fock limit from finite basis set calculations2005/06/01English139
Investigation of the S 0 ?S 1 excitation in bacteriorhodopsin with the ONIOM(MO:MM) hybrid method2003/04/01139
A parallelized integral-direct second-order M�ller?Plesset perturbation theory method with a fragment molecular orbital scheme2004/10/14English138
Breathing-orbital valence bond method - a modern valence bond method that includes dynamic correlation2002/11/01137
A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions2003/11/01136
A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge2019/11/20English136
Determination of diabatic states through enforcement of configurational uniformity1997/10/13134
Density fitting with auxiliary basis sets from Cholesky decompositions2009/07/23English132