Table 4 The most frequently cited references from specific reference publication years cited by DFT publications for the time period 1990–2012

CR67

Perdew, John; Wang, Yue, Accurate and simple analytic representation of the electron–gas correlation energy, Physical Review B 45, 13244–13249, https://doi.org/10.1103/PhysRevB.45.13244

CR68

Perdew, John; Chevary, John ALexander; Vosko, Seymour, Jackson, Koblar; Pederson, Mark; Singh, DJ; Fiolhais, Carlos, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Physical Review B 46, 6671–6687, https://doi.org/10.1103/PhysRevB.46.6671

CR69

Becke, Axel, Density-functional thermochemistry. III. The role of exact exchange, The Journal of Chemical Physics 98, 5648–5652, http://dx.doi.org/10.1063/1.464913

CR70

Bloechl, PE, Projector augmented-wave method, Physical Review B 50, 17953–17979, https://doi.org/10.1103/PhysRevB.50.17953

CR71

Stephens, PJ; Devlin, FJ; Chabalowski, CF; Frisch, MJ, Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields, The Journal of Physical Chemistry 98, 11623–11627. https://doi.org/10.1021/j100096a001

CR72

Perdew, John; Burke, Kieron; Ernzerhof, Matthias, Generalized Gradient Approximation Made Simple, Physical Review Letters 77, 3865–3868, https://doi.org/10.1103/PhysRevLett.77.3865

CR73

Kresse, G; Furthmüller, J, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Physical Review B 54, 11169–11186, https://doi.org/10.1103/PhysRevB.54.11169

CR74

Kresse, G; Furthmüller, J, Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science 6, 15–50, https://doi.org/10.1016/0927-0256(96)00008-0

CR75

Barone, Vincenzo; Cossi, Maurizio, Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model, Journal of Physical Chemistry A 102, 1995–2001, https://doi.org/10.1021/jp9716997

CR76

Casida, Mark; Jamorski, Christine; Casida, Kim; Salahub, Dennis, Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: characterization and correction of the time-dependent local density approximation ionization threshold, Journal of Chemical Physics 108, 4439–4449, https://doi.org/10.1063/1.475855

CR77

Stratmann, Eric; Scuseria, Gustavo; Frisch, Michael, An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules, Journal of Chemical Physics 109(19), 8218–8224, https://doi.org/10.1063/1.477483

CR78

Adamo, Carlo; Barone, Vincenzo, Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: the mPW and mPW1PW models, Journal of Chemical Physics 108, 664–675, https://doi.org/10.1063/1.475428

CR79

Kresse, G; Joubert, D, From ultrasoft pseudopotentials to the projector augmented-wave method, Physical Review B 59, 1758–1775, https://doi.org/10.1103/PhysRevB.59.1758

CR80

Adamo, Carlo; Barone, Vincenzo, Toward reliable density functional methods without adjustable parameters: the PBE0 model, Journal of Chemical Physics 110, 6158–6170, https://doi.org/10.1063/1.478522

CR81

Te Velde, G et al., Chemistry with ADF, Journal of Computational Chemistry 22, 931–967, https://doi.org/10.1002/jcc.1056

CR82

Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto, Quantum Mechanical Continuum Solvation Models, Chemical Reviews 105, 2999–3093, https://doi.org/10.1021/cr9904009

CR83

Weigend, Florian; Ahlrichs, Reinhart, Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy, Physical Chemistry Chemical Physics 7, 3297–3305, https://doi.org/10.1039/b508541a

CR84

Grimme, Stefan, Semiempirical GGA-type density functional constructed with a long-range dispersion correction, Journal of Computational Chemistry 27, 1787–1799, https://doi.org/10.1002/jcc.20495

CR85

Zhao, Yan; Truhlar, Donald, 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, Theoretical Chemistry Accounts 120, 215–241, https://doi.org/10.1007/s00214-007-0310-x