Theoretical Chemistry Accounts
Print ISSN
1432-2234
e-ISSN
1432-881X
Country
DE
Journal Info
Publisher
Springer Science+Business Media
25
Articles
0
Volumes
Published Works
Recent Articles
Article
Minimally augmented Karlsruhe basis sets
Jingjing Zheng, Xuefei Xu, Donald G. Truhlar
Vol. 128, No. 320100
Article
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
Yan Zhao, Donald G. Truhlar
Vol. 120, No. 1-320070
Article
QM/MM: what have we learned, where are we, and where do we go from here?
Hai Lin, Donald G. Truhlar
Vol. 117, No. 220060
Article
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
Kirk A. Peterson, Cristina Puzzarini
Vol. 114, No. 4-520050
Article
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
Matthias Krack
Vol. 114, No. 1-320050
Article
The fundamental nature and role of the electrostatic potential in atoms and molecules
Peter A. Politzer, Jane S. Murray
Vol. 108, No. 320020
Article
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
Markus Reiher, Oliver Salomon, Bernd Artur Heß
Vol. 107, No. 120010
Article
An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package
Cory Christopher Pye, Tom Ziegler
Vol. 101, No. 619990
Article
Towards an order- N DFT method
Célia Fonseca Guerra, J. G. Snijders, G. te Velde
Vol. 99, No. 619980
Article
Towards an order-
Célia Fonseca Guerra, J. G. Snijders, G. te Velde
Vol. 99, No. 619980
Article
The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces
Jeremy Noel Harvey, Massimiliano Aschi, Helmut Schwarz
Vol. 99, No. 219980
Article
RI-MP2: first derivatives and global consistency
Florian Weigend, Marco Häser
Vol. 97, No. 1-419970