TY  - JOUR
AU  - Sánchez Torralba, Antonio
AU  - Bowler, David 
AU  - Miyazaki, Tsuyoshi
AU  - Gillan, Michael
PY  - 2009
DO  - 10.1021/ct8005425
SN  - 1549-9618
UR  - https://hdl.handle.net/20.500.14352/117196
T2  - Journal of Chemical Theory and Computation
AB  - When using density functional theory (DFT), generalized gradient approximation (GGA) functionals are often necessary for accurate modeling of important properties of biomolecules, including hydrogen-bond strengths and relative energies of conformers....
LA  - eng
M2  - 1499
PB  - ACS Publications
KW  - Density Functional Theory
KW  - Order N algorithms
KW  - Electronic structure
KW  - Pseudo-atomic orbitals
TI  - Non-self-consistent density-functional theory exchange-correlation forces for GGA functionals
TY  - journal article
VL  - 5
ER  -