F.M. Bickelhaupt and E.J. Baerends, Kohn-Sham DFT: Predicting and Understanding Chemistry, in Reviews in Computational Chemistry, D.B. Boyd and K.B. Lipkowitz, Editors. 2000, Wiley-VCH: New York. p. 1-86.
T. Ziegler and A. Rauk, On the calculation of Bonding Energies by the Hartree Fock Slater method. I. The Transition State Method, Theoretica Chimica Acta 46, 1 (1977)
P.J. van den Hoek, A.W. Kleyn and E.J. Baerends, What is the origin of the repulsive wall in atom-atom potentials, Comments Atomic and Molecular Physics 23, 93 (1989)
E.J. Baerends, Pauli repulsion effects in scattering from and catalysis by surface, in Cluster models for surface and bulk phenomena, ISBN13: 9780306441028, G. Puccchiori, P.S. Bagus and F. Parmigiani, Editors. 1992, Springer: New-York. p. 189-207.
L. Deng, T. Ziegler and L. Fan, A combined density functional and intrinsic reaction coordinate study on the ground state energy surface of H2CO, Journal of Chemical Physics 99, 3823 (1993)
L. Fan and T. Ziegler, Application of density functional theory to infrared absorption intensity calculations on main group molecules, Journal of Chemical Physics 96, 9005 (1992)
A. Bérces, Application of density functional theory to the vibrational characterization of transition metal complexes, PhD thesis, University of Calgary, 1995
R. van Leeuwen and E.J. Baerends, Exchange-correlation potential with correct asymptotic behavior, Physical Review A 49, 2421 (1994)
M. Grüning, O.V. Gritsenko, S.J.A. van Gisbergen and E.J. Baerends, Shape corrections to exchange-correlation Kohn-Sham potentials by gradient-regulated seamless connection of model potentials for inner and outer region, Journal of Chemical Physics 114, 652 (2001)
P.R.T. Schipper, O.V. Gritsenko, S.J.A. van Gisbergen and E.J. Baerends, Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials, Journal of Chemical Physics 112, 1344 (2000)
M. Grüning, O.V. Gritsenko, S.J.A. van Gisbergen and E.J. Baerends, On the required shape correction to the LDA and GGA Kohn Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies, Journal of Chemical Physics 116, 9591 (2002)
D.P. Chong, O.V. Gritsenko and E.J. Baerends, Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials, Journal of Chemical Physics 116, 1760 (2002)
S.H. Vosko, L. Wilk and M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Canadian Journal of Physics 58 (8), 1200 (1980)
H. Stoll, C.M.E. Pavlidou, and H. Preuss, On the calculation of correlation energies in the spin-density functional formalism, Theoretica Chimica Acta 49, 143 (1978)
J.P. Perdew and Y. Wang, Accurate and simple density functional for the electronic exchange energy: generalized gradient approximation, Physical Review B 33, 8822 (1986)
J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Sing and C. Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Physical Review B 46, 6671 (1992)
C. Adamo and V. Barone, 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 (1998)
B. Hammer, L.B. Hansen, and J.K. Norskøv, Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals, Physical Review B 59, 7413 (1999)
C. Lee, W. Yang and R.G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B 37, 785 (1988)
J.P. Perdew, K. Burke and M. Ernzerhof, ERRATA for “Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]” Physical Review Letters 78, 1396 (1997)
J.B. Krieger, J. Chen, G.J. Iafrate and A. Savin, in Electron Correlations and Materials Properties, ISBN13: 9780306462825, A. Gonis and N. Kioussis, Editors. 1999, Plenum: New York.
J.P. Perdew, S. Kurth, A. Zupan and P. Blaha, Erratum: Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation [Phys. Rev. Lett. 82, 2544 (1999)], Physical Review Letters 82, 5179 (1999).
S. Patchkovskii, J. Autschbach and T. Ziegler, Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory, Journal of Chemical Physics 115, 26 (2001)
S. Patchkovskii and T. Ziegler, Improving “difficult” reaction barriers with self-interaction corrected density functional theory, Journal of Chemical Physics 1167806 (2002)
P.H.T. Philipsen, E. van Lenthe, J.G. Snijders and E.J. Baerends, Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation, Physical Review B 56, 13556 (1997)
J.G. Snijders and E.J. Baerends, A perturbation theory approach to relativistic calculations. I. Atoms, Molecular Physics 36, 1789 (1978)
J.G. Snijders, E.J. Baerends and P. Ros, A perturbation theory approach to relativistic calculations. II. Molecules, Molecular Physics 38, 1909 (1979)
R.L. DeKock, E.J. Baerends, P.M. Boerrigter and J.G. Snijders, On the nature of the first excited states of the uranyl ion, Chemical Physics Letters 105, 308 (1984)
R.L. DeKock, E.J. Baerends, P.M. Boerrigter and R. Hengelmolen, Electronic structure and bonding of Hg(CH3 )2 , Hg(CN)2 , Hg(CH3 )(CN), Hg(CCCH3 )2 , and Au(PMe)3 (CH3 ), Journal of the American Chemical Society 106, 3387 (1984)
P.M. Boerrigter, Spectroscopy and bonding of heavy element compounds, 1987, Vrije Universiteit.
P.M. Boerrigter, M.A. Buijse and J.G. Snijders, Spin-Orbit interaction in the excited states of the dihalogen ions F2+ , Cl2+ and Br2+, Chemical Physics 111, 47 (1987)
P.M. Boerrigter, E.J. Baerends and J.G. Snijders, A relativistic LCAO Hartree-Fock-Slater investigation of the electronic structure of the actinocenes M(COT)2 , M=Th, Pa, U, Np and Pu, Chemical Physics 122, 357 (1988)
T. Ziegler, V. Tschinke, E.J. Baerends, J.G. Snijders and W. Ravenek, Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach, Journal of Physical Chemistry 93, 3050 (1989)
J. Li, G. Schreckenbach and T. Ziegler, A Reassessment of the First Metal-Carbonyl Dissociation Energy in M(CO)4 (M = Ni, Pd, Pt), M(CO)5 (M = Fe, Ru, Os), and M(CO)6 (M = Cr, Mo, W) by a Quasirelativistic Density Functional Method, Journal of the American Chemical Society 117, 486 (1995)
E. van Lenthe, A.E. Ehlers and E.J. Baerends, Geometry optimization in the Zero Order Regular Approximation for relativistic effects, Journal of Chemical Physics 110, 8943 (1999)
E. van Lenthe, J.G. Snijders and E.J. Baerends, The zero-order regular approximation for relativistic effects: The effect of spin-orbit coupling in closed shell molecules, Journal of Chemical Physics 105, 6505 (1996)
C.C. Pye and T. Ziegler, An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package, Theoretical Chemistry Accounts 101, 396 (1999)
J.L. Pascual-ahuir, E. Silla and I. Tuñon, GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent-excluding surface, Journal of Computational Chemistry 15, 1127 (1994)
E.K.U. Gross, J.F. Dobson and Petersilka, in Density Functional Theory, R.F. Nalewajski, Editor. 1996, Springer: Heidelberg.
S.J.A. van Gisbergen, V.P. Osinga, O.V. Gritsenko, R. van Leeuwen, J.G. Snijders and E.J. Baerends, Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior, Journal of Chemical Physics 105, 3142 (1996)
S.J.A. van Gisbergen, J.G. Snijders, and E.J. Baerends, Time-dependent Density Functional Results for the Dynamic Hyperpolarizability of C60, Physical Review Letters 78, 3097 (1997)
S.J.A. van Gisbergen, J.G. Snijders and E.J. Baerends, Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory, Journal of Chemical Physics 109, 10644 (1998)
S.J.A. van Gisbergen, J.G. Snijders and E.J. Baerends, Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules, Journal of Chemical Physics 109, 10657 (1998)
M.E. Casida, C. Jamorski, K.C. Casida and D.R. Salahub, 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 (1998)
V.P. Osinga, S.J.A. van Gisbergen, J.G. Snijders and E.J. Baerends, Density functional results for isotropic and anisotropic multipole polarizabilities and C6 , C7 , and C8Van der Waals dispersion coefficients for molecules, Journal of Chemical Physics 106, 5091 (1997)
J. Autschbach and T. Ziegler, Calculating molecular electric and magnetic properties from time-dependent density functional response theory, Journal of Chemical Physics 116, 891 (2002)
J. Autschbach, T. Ziegler, S.J.A. van Gisbergen and E.J. Baerends, Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules, Journal of Chemical Physics 116, 6930 (2002)
S.J.A. van Gisbergen, F. Kootstra, P.R.T. Schipper, O.V. Gritsenko, J.G. Snijders and E.J. Baerends, Density-functional-theory response-property calculations with accurate exchange-correlation potentials, Physical Review A 57, 2556 (1998)
S.J.A. van Gisbergen, A. Rosa, G. Ricciardi and E.J. Baerends, Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin, Journal of Chemical Physics 111, 2499 (1999)
A. Rosa, G. Ricciardi, E.J. Baerends and S.J.A. van Gisbergen, The Optical Spectra of NiP, Nipz, NiTBP, and NiPc. Electronic effects of meso-tetraaza substitution and tetrabenzoannulation, Journal of Physical Chemistry A 105, 3311 (2001)
S.J.A. van Gisbergen, J.A. Groeneveld, A. Rosa, J.G. Snijders and E.J.Baerends, Excitation energies for transition metal compounds from time-dependent density functional theory. Applications to MnO4- , Ni(CO)4 and Mn2 (CO)10, Journal of Physical Chemistry A 103, 6835 (1999)
A. Rosa, E.J. Baerends, S.J.A. van Gisbergen, E. van Lenthe, J.A. Groeneveld and J. G. Snijders, Article Electronic Spectra of M(CO)6 (M = Cr, Mo, W) Revisited by a Relativistic TDDFT Approach, Journal of the American Chemical Society 121, 10356 (1999)
S.J.A. van Gisbergen, C. Fonseca Guerra and E.J. Baerends, Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory, Journal of Computational Chemistry 21, 1511 (2000)
S.J.A. van Gisbergen, J.G. Snijders and E.J. Baerends, A Density Functional Theory study of frequency-dependent polarizabilities and van der Waals dispersion coefficients for polyatomic molecules, Journal of Chemical Physics 103, 9347 (1995)
B. Champagne, E.A. Perpète, S.J.A. van Gisbergen, E.J. Baerends, J.G. Snijders, C. Soubra-Ghaoui, K.A. Robins and B.Kirtman, Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains, Journal of Chemical Physics 109, 10489 (1998) Erratum: Journal of Chemical Physics 111, 6652 (1999)
A. Willets, J.E. Rice, D.M. Burland and D.P. Shelton, Problems in comparison of experimental and theoretical hyperpolarizabilities, Journal of Chemical Physics 97, 7590 (1992)
D.P. Shelton and J.E. Rice, Measurements and calculations of the hyperpolarizabilities of atoms and small molecules in the gas phase, Chemical Reviews 94, 3 (1994)
J. Autschbach, S. Patchkovskii, T. Ziegler, S.J.A. van Gisbergen and E.J. Baerends, Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules, Journal of Chemical Physics 117, 581 (2002)
E. van Lenthe, A. van der Avoird and P.E.S. Wormer, Density functional calculations of molecular g-tensors in the zero order regular approximation for relativistic effects, Journal of Chemical Physics 107, 2488 (1997)
E. van Lenthe, A. van der Avoird and P.E.S. Wormer, Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects, Journal of Chemical Physics 108, 4783 (1998)
E. van Lenthe and E.J. Baerends, Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects, Journal of Chemical Physics 112, 8279 (2000)
S.G. Wang and W.H.E. Schwarz, Simulation of nondynamical correlation in density functional calculations by the optimized fractional orbital occupation approach: Application to the potential energy surfaces of O3 and SO2, Journal of Chemical Physics 105, 4641 (1996)
F. Neese and E. I. Solomon, MCD C-Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S\(\leq\)1/2. Applications to S = 1/2 and S = 5/2, Inorganic Chemistry 38, 1847 (1999)
G. te Velde, Numerical integration and other methodological aspects of bandstructure calculations, in Chemistry. 1990, Vrije Universiteit: Amsterdam.
T. Ziegler and A. Rauk, A theoretical study of the ethylene-metal bond in complexes between copper(1+), silver(1+), gold(1+), platinum(0) or platinum(2+) and ethylene, based on the Hartree-Fock-Slater transition-state method, Inorganic Chemistry 18, 1558 (1979)
F.M. Bickelhaupt, N.M. Nibbering, E.M. van Wezenbeek and E.J. Baerends, The Central Bond in the Three CN Dimers NC_CN, CN-CN, and CN-NC: Electron Pair Bonding and Pauli Repulsion Effects*, Journal of Physical Chemistry 96, 4864 (1992)
G. Schreckenbach and T. Ziegler, Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes, International Journal of Quantum Chemistry 61, 899 (1997)
S.K. Wolff, T. Ziegler, E. van Lenthe and E.J. Baerends, Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance , Journal of Chemical Physics 110, 7689 (1999)
J. Autschbach and T. Ziegler, Nuclear spin-spin coupling constants from regular approximate density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds, Journal of Chemical Physics 113, 936 (2000)
J. Autschbach, and T. Ziegler, Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. II. Spin-orbit coupling effects and anisotropies, Journal of Chemical Physics 113, 9410 (2000)
G. Schreckenbach and T. Ziegler, Calculation of the G-tensor of electron paramagnetic resonance spectroscopy using Gauge-Including Atomic Orbitals and Density Functional Theory, Journal of Physical Chemistry A 101, 3388 (1997)
F.M. Bickelhaupt, N.J.R. van Eikema Hommes, C. Fonseca Guerra and E.J. Baerends, The Carbon-Lithium Electron Pair Bond in (CH3Li)n (n = 1, 2, 4), Organometallics 15, 2923 (1996)
C. Fonseca Guerra, J.-W. Handgraaf, E. J. Baerends and F. M. Bickelhaupt, Voronoi Deformation Density (VDD) charges. Assessment of the Mulliken, Bader, Hirshfeld, Weinhold and VDD methods for Charge Analysis, Journal of Computational Chemistry 25, 189 (2004)
C. Fonseca Guerra, F.M. Bickelhaupt, J.G. Snijders and E.J. Baerends, The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance, Chemistry - A European Journal 5, 3581 (1999)
T. Ziegler and A. Rauk, Carbon monoxide, carbon monosulfide, molecular nitrogen, phosphorus trifluoride, and methyl isocyanide as sigma donors and pi acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method, Inorganic Chemistry 18, 1755 (1979)
A.J. Stone and R.W. Erskine, Intermolecular self-consistent-field perturbation theory for organic reactions. I. Theory and implementation; nucleophilic attack on carbonyl compounds, Journal of the American Chemical Society 102, 7185 (1980)
F. Bernardi, A. Bottoni, A. Mangini and G. Tonachini, Quantitative orbital analysis of ab initio SCF=MO computations : Part II. Conformational preferences in H2N—OH and H2N—SH, Journal of Molecular Structure: THEOCHEM 86, 163 (1981)
Ö. Farkas and H.B. Schlegel, Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS), Physical Chemistry Chemical Physics 4, 11 (2002)
L. Jensen, P.T. van Duijnen and J.G. Snijders, A discrete solvent reaction field model for calculating molecular linear response properties in solution, Journal of Chemical Physics 119, 3800 (2003)
L. Jensen, P.T. van Duijnen and J.G. Snijders, A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution, Journal of Chemical Physics 119, 12998 (2003)
L. Jensen, M. Swart and P.T. van Duijnen, Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model, Journal of Chemical Physics 122, 34103 (2005)
L. Jensen, P.-O. Astrand, A. Osted, J. Kongsted and K.V. Mikkelsen, Polarizability of molecular clusters as calculated by a dipole interaction model, Journal of Chemical Physics 116, 4001 (2002)
R.F. Nalewajski, J. Mrozek and A. Michalak, Exploring Bonding Patterns of Molecular Systems Using Quantum Mechanical Bond Multiplicities, Polish Journal of Chemistry 72, 1779 (1998)
F. Wang and T. Ziegler, Excitation energies of some d1 systems calculated using time-dependent density functional theory: an implementation of open-shell TDDFT theory for doublet-doublet excitations, Molecular Physics 102, 2585 (2004)
Z. Rinkevicius, I. Tunell, P. Salek, O. Vahtras and H. Agren, Restricted density functional theory of linear time-dependent properties in open-shell molecules, Journal of Chemical Physics 119, 34 (2003)
F. Wang and T. Ziegler, Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential, Journal of Chemical Physics 121, 12191 (2004)
F. Wang and T. Ziegler, The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies, Journal of Chemical Physics 122, 74109 (2005)
G. Henkelman, B.P. Uberuaga and H. Jonssón, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, Journal of Chemical Physics 113, 9901 (2000)
G. Vignale and W. Kohn, in Electronic Density Functional Theory: Recent Progress and New Direction, ISBN13: 9780306458347, J. F. Dobson, G. Vignale, and M. P. Das, Editors. 1998, Plenum: New York.
M. van Faassen, P. L. de Boeij, R. van Leeuwen, J. A. Berger and J. G. Snijders, Ultranonlocality in Time-Dependent Current-Density-Functional Theory: Application to Conjugated Polymers, Physical Review Letters 88, 186401 (2002)
M. van Faassen, P. L. de Boeij, R. van Leeuwen, J. A. Berger and J. G. Snijders, Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers, Journal of Chemical Physics 118, 1044 (2003)
M. van Faassen and P. L. de Boeij, Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional, Journal of Chemical Physics 120, 8353 (2004)
M. van Faassen and P. L. de Boeij, Excitation energies of\(\Pi\)-conjugated oligomers within time-dependent current-density-functional theory, Journal of Chemical Physics 121, 10707 (2004)
R. Nifosi, S. Conti and M. P. Tosi, Dynamic exchange-correlation potentials for the electron gas in dimensionality D=3 and D=2, Physical Review B 58: p. 12758 (1998)
Z.X. Qian and G. Vignale, Dynamical exchange-correlation potentials for the electron liquid in the spin channel, Physical Review B 68, 195113 (2003)
P.J. Stephens, F.J. Devlin, C.F. Chabalowski and M.J. Frisch, Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields, Journal of Physical Chemistry 98, 11623 (1994)
M. Reiher, O. Salomon and B.A. Hess, Reparameterization of hybrid functionals based on energy differences of states of different multiplicity, Theoretical Chemistry Accounts 107, 48 (2001)
J.K. Kang and C.B. Musgrave, Prediction of transition state barriers and enthalpies of reaction by a new hybrid density-functional approximation, Journal of Chemical Physics 115, 11040 (2001)
F. Wang, T. Ziegler, E. van Lenthe, S.J.A. van Gisbergen and E.J. Baerends, The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry, Journal of Chemical Physics 122, 204103 (2005)
F. Wang and T. Ziegler, Theoretical study of the electronic spectra of square-planar platinum (II) complexes based on the two-component relativistic time-dependent density-functional theory, Journal of Chemical Physics 123, 194102 (2005)
J. Neugebauer, C.R. Jacob, T.A. Wesolowski and E.J. Baerends, An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151, Journal of Physical Chemistry A 109, 7805 (2005)
M.E. Casida and T.A. Wesolowski, Generalization of the Kohn-Sham equations with constrained electron density formalism and its time-dependent response theory formulation, International Journal of Quantum Chemistry 96, 577 (2004)
C.R. Jacob, T.A. Wesolowski and L. Visscher, Orbital-free embedding applied to the calculation of induced dipole moments in CO2... X (X=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes, Journal of Chemical Physics 123, 174104 (2005)
C.R. Jacob, J. Neugebauer, L. Jensen and L. Visscher, Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties, Physical Chemistry Chemical Physics 8, 2349 (2006)
J. Neugebauer, M.J. Louwerse, E.J. Baerends and T.A. Wesolowski, The merits of the frozen-density embedding scheme to model solvatochromic shifts, Journal of Chemical Physics 122, 94115 (2005)
J. Neugebauer, M.J. Louwerse, P. Belanzoni, T.A. Wesolowski and E.J. Baerends, Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding, Journal of Chemical Physics 123, 114101 (2005)
E. Fermi, Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente, Zeitschrift für Physik 48, 73 (1928)
A. Lembarki and H. Chermette, Obtaining a gradient-corrected kinetic-energy functional from the Perdew-Wang exchange functional, Physical Review A 50, 5328 (1994)
H. Lee, C. Lee and R.G. Parr, Conjoint gradient correction to the Hartree-Fock kinetic- and exchange-energy density functionals, Physical Review A 44, 768 (1991)
J. Neugebauer, E.J. Baerends, E. Efremov, F. Ariese and C. Gooijer, Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes, Journal of Physical Chemistry A 109, 2100 (2005)
J. Neugebauer, E.J. Baerends and M. Nooijen, Vibronic coupling and double excitations in linear response time-dependent density functional calculations: Dipole-allowed states of N2 , Journal of Chemical Physics 121, 6155 (2004)
J. Neugebauer, Vibronic Coupling Calculations using ADF, documentation on the VIBRON module available on request.
T.A. Wesolowski, in: Computational Chemistry: Reviews of Current Trends - Vol. 10, World Scientific, 2006.
M. Zbiri, M. Atanasov, C. Daul, J.-M. Garcia Lastra and T.A. Wesolowski, Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations in chloroelpasolite crystals, Chemical Physics Letters 397, 441 (2004)
A. Bérces, R. M. Dickson, L. Fan, H. Jacobsen, D. Swerhone and T. Ziegler, An implementation of the coupled perturbed Kohn-Sham equations: perturbation due to nuclear displacements, Computer Physics Communications 100, 247 (1997)
A.D. Buckingham, P.W. Fowler and J.M. Hutson, Theoretical studies of van der Waals molecules and intermolecular forces, Chemical Reviews 88, 963 (1988)
J.M. Ducéré and L. Cavallo, Parametrization of an Empirical Correction Term to Density Functional Theory for an Accurate Description of\(\Pi\)-Stacking Interactions in Nucleic Acids, Journal of Physical Chemistry B 111, 13124 (2007)
V.P. Nicu J. Neugebauer S.K. Wolff and E.J. Baerends, A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes, Theoretical Chemical Accounts 119, 245 (2008)
C.R. Jacob, S.M., Beyhan and L. Visscher, Exact functional derivative of the nonadditive kinetic-energy bifunctional in the long-distance limit, Journal of Chemical Physics 126, 234116 (2007)
Y. Zhao, N.E. Schultz and D.G. Truhlar, Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions, Journal of Chemical Physics 123, 161103 (2005)
Y. Zhao, N.E. Schultz and D.G. Truhlar, Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions, Journal of Chemical Theory and Computation 2, 364 (2006)
Y. Zhao and D.G. Truhlar, A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions, Journal of Chemical Physics 125, 194101 (2006)
Y. Zhao and D.G. Truhlar, 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 Chemical Accounts 120, 215 (2008)
S. Grimme, , J. Antony, T. Schwabe and C. Mück-Lichtenfeld, Density Functional Theory with Dispersion Corrections for Supramolecular Structures, Aggregates, and Complexes of (Bio)Organic Molecules, Organic & Biomolecular Chemistry 5, 741 (2007)
J.I. Rodríguez, A.M. Köster, P.W. Ayers, A. Santos-Valle, A. Vela and G. Merino, An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces, Journal of Computational Chemistry 30, 1082 (2009)
J.I. Rodríguez, R.F.W. Bader, P.W. Ayers, C. Michel, A.W. Götz and C. Bo, A high performance grid-based algorithm for computing QTAIM properties, Chemical Physics Letters 472, 149 (2009)
M. Krykunov and J. Autschbach, Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory, Journal of Chemical Physics 126, 24101 (2007)
M. Krykunov, M.D. Kundrat and J. Autschbach, Calculation of CD spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory, Journal of Chemical Physics 125, 194110 (2006)
M. Krykunov and J. Autschbach, Calculation of origin independent optical rotation tensor components for chiral oriented systems in approximate time-dependent density functional theory, Journal of Chemical Physics 125, 34102 (2006)
J. Autschbach, L. Jensen, G.C. Schatz, Y.C.E. Tse and M. Krykunov, Time-dependent density functional calculations of optical rotatory dispersion including resonance wavelengths as a potentially useful tool for determining absolute configurations of chiral molecules, Journal of Physical Chemistry A 110, 2461 (2006)
M. Krykunov and J. Autschbach, Calculation of optical rotation with time-periodic magnetic field-dependent basis functions in approximate time-dependent density functional theory, Journal of Chemical Physics 123, 114103 (2005)
A. Baev, M. Samoc, P.N. Prasad, M. Krykunov and J. Autschbach, A Quantum Chemical Approach to the Design of Chiral Negative Index Materials, Optics Express 15, 5730 (2007)
M. Krykunov, A. Banerjee, T. Ziegler and J. Autschbach, Calculation of Verdet constants with time-dependent density functional theory: Implementation and results for small molecules, Journal of Chemical Physics 122, 74105 (2005)
P. Cortona, Self-consistently determined properties of solids without band-structure calculations, Physical Review B 44, 8454 (1991)
T.A. Wesolowski and J. Weber, Kohn-Sham equations with constrained electron density: The effect of various kinetic energy functional parametrizations on the ground-state molecular properties, International Journal of Quantum Chemistry 61, 303 (1997)
T.A. Wesolowski, H. Chermette and J. Weber, Accuracy of Approximate Kinetic Energy Functionals in the Model of Kohn-Sham Equations with Constrained Electron Density: the FH... NCH complex as a Test Case, Journal of Chemical Physics 105, 9182 (1996)
T.A. Wesolowski and J. Weber, Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules, Chemical Physics Letters 248, 71 (1996)
Y.A. Bernard, M. Dulak, J.W. Kaminski and T.A. Wesolowski, The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons, Journal of Physics A 41, 55302 (2008)
P. Fuentealba and O. Reyes, Further evidence of the conjoint correction to the local kinetic and exchange energy density functionals, Chemical Physics Letters 232, 31 (1995)
O.V. Gritsenko, P.R.T. Schipper and E.J. Baerends, Approximation of the exchange-correlation Kohn-Sham potential with a statistical average of different orbital model potentials, Chemical Physics Letters 302, 199 (1999)
J. Tao, J.P. Perdew, V.N. Staroverov and G.E. Scuseria, Climbing the Density Functional Ladder: Nonempirical MetaGeneralized Gradient Approximation Designed for Molecules and SolidsPhysical Review Letters 91, 146401 (2003)
V.N. Staroverov, G.E. Scuseria, J. Tao and J.P. Perdew, Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexesJournal of Chemical Physics 119, 12129 (2003)
A.F. Izmaylov, V.N. Staroverov, G.E. Scuseria, E.R. Davidson, G. Stoltz, E. Cancès, The effective local potential method: Implementation for molecules and relation to approximate optimized effective potential techniques, Journal of Chemical Physics 126, 084107 (2007)
S. Miertus, E. Scrocco and J. Tomasi, Electrostatic interaction of a solute with a continuum: a direct utilization of ab initio molecular potentials for the prevision of solvent effects, Chemical Physics 55, 117 (1981)
J. Tomasi, R. Bonaccorsi, R. Cammi and F.J. Olivares del Valle, Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model, Journal of Molecular Structure: THEOCHEM 234, 401 (1991)
J.L. Chen, L. Noodleman, D.A. Case and D. Bashford, Incorporating solvation effects into density functional electronic structure calculations, Journal of Physical Chemistry 98, 11059 (1994)
A. Fortunelli and J. Tomasi, The implementation of density functional theory within the polarizable continuum model for solvation, Chemical Physics Letters 231, 34 (1994)
C.M. Breneman and K.B. Wiberg, Determining atom-centered monopoles from molecular electrostatic potentials. the need for high sampling density in formamide conformational analysis, Journal of Computational Chemistry 11, 361 (1990)
T. You and D. Bashford, An analytical algorithm for the rapid determination of the solvent accessibility of points in a three-dimensional lattice around a solute molecule, Journal of Computational Chemistry 16, 743 (1995)
M. Mitoraj, A. Michalak and T. Ziegler, On the Nature of the Agostic Bond between Metal Centers and Beta-Hydrogen Atoms in Alkyl Complexes. An Analysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV), Organometallics 28, 3727 (2009)
J.P. Perdew, Generalized gradient approximation for the fermion kinetic energy as a functional of the density, Physics Letters A 165, 79 (1992)
L. Jensen, L. Zhao, J. Autschbach and G.C. Schatz, Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives, Journal of Chemical Physics 123, 174110 (2005)
L. Jensen, L. Zhao, J. Autschbach and G.C. Schatz, Resonance Raman Scattering of Rhodamine 6G as calculated using Time-Dependent Density Functional Theory, Journal of Physical Chemistry A 110, 5973 (2006)
J. Autschbach, Magnitude of Finite-Nucleus-Size Effects in Relativistic Density Functional Computations of Indirect NMR Nuclear Spin-Spin Coupling Constants, ChemPhysChem 10, 2274 (2009)
S. Høst, J. Olsen, B. Jansík, L. Thøgersen, P. Jørgensen and T. Helgaker, The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices, Journal of Chemical Physics 129, 124106 (2008)
M. Krykunov, M. Seth, T. Ziegler and J. Autschbach, Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory, Journal of Chemical Physics 127, 244102 (2007)
S.B. Piepho and P. N. Schatz, Group Theory in Spectroscopy With Application to Magnetic Circular Dichroism, (Wiley, New York, 1983).
W.R. Mason, A Practical Guide to Magnetic Circular Dichroism Spectroscopy, (Wiley, New Jersey, 2007).
M. Seth, M. Krykunov, T. Ziegler, J. Autschbach and A. Banerjee, Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of B terms, Journal of Chemical Physics 128, 144105 (2008)
M. Seth, M. Krykunov, T. Ziegler and J. Autschbach, Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms, Journal of Chemical Physics 128, 234102 (2008)
M. Seth, T. Ziegler and J. Autschbach, Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling, Journal of Chemical Physics 129, 104105 (2008)
F. Wang and T. Ziegler, A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect, Journal of Chemical Physics 123, 154102 (2005)
W.-G. Han, T. Liu, T. Lovell and L. Noodleman, DFT calculations of57 Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase, Journal of Computational Chemistry 27, 1292 (2006)
A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen and M. Waroquier, Vibrational Modes in partially optimized molecular systems, Journal of Chemical Physics126, 224102 (2007)
A. Ghysels, D. Van Neck and M. Waroquier, Cartesian formulation of the Mobile Block Hessian Approach to vibrational analysis in partially optimized systems, Journal of Chemical Physics 127, 164108 (2007)
J.J. Mortensen, K. Kaasbjerg, S.L. Frederiksen, J.K. Nørskov, J.P. Sethna, and K.W. Jacobsen, Bayesian Error Estimation in Density-Functional Theory, Physical Review Letters 95, 216401 (2005)
J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces, Physical Review Letters 100, 136406 (2008)
S. Grimme, J. Anthony, S. Ehrlich, and H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, Journal of Chemical Physics 132, 154104 (2010).
M.D. Newton, Quantum chemical probes of electron-transfer kinetics: the nature of donor-acceptor interactions, Chemical Reviews 91, 767 (1991).
K. Senthilkumar, F.C. Grozema, F.M. Bickelhaupt, and L.D.A. Siebbeles, Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies, Journal of Chemical Physics 119, 9809 (2003).
T.N. Truong and E.V. Stefanovich, A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity, Chemical Physics Letters 240, 253 (1995)
S. Gusarov, T. Ziegler, and A. Kovalenko, Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package, Journal of Physical Chemistry A 110, 6083 (2006)
D. Casanova, S. Gusarov, A. Kovalenko, and T. Ziegler, Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers, Journal of Chemical Theory and Computation 3, 458 (2007)
A. Kovalenko and F. Hirata, Self-consistent description of a metal-water interface by the Kohn-Sham density functional theory and the three-dimensional reference-interaction site model, Journal of Chemical Physics 110, 10095 (1999)
A. Kovalenko and F. Hirata, Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference-interaction site model approach, Journal of Chemical Physics 112, 10391 (2000)
A. Kovalenko, Three-dimensional RISM theory for molecular liquids and solid-liquid interfaces, In Molecular Theory of Solvation; Hirata, Fumio, Ed.; Understanding Chemical Reactivity (series); Mezey, Paul G., Series Ed.; Kluwer Acadamic Publishers: Dordrecht, The Netherlands, 2003; Vol. 24, pp 169-275.
J.W. Kaminski, S. Gusarov, A. Kovalenko, T.A. Wesolowski, Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density, Journal of Physical Chemistry A 114, 6082 (2010)
L. Jensen, J. Autschbach, M. Krykunov, and G.C. Schatz, Resonance vibrational Raman optical activity: A time-dependent density functional theory approach, Journal of Chemical Physics 127, 134101 (2007)
M. Krykunov, A. Banerjee, T. Ziegler and J. Autschbach, Calculation of Verdet constants with time-dependent density functional theory. Implementation and results for small molecules, Journal of Chemical Physics 122, 074105 (2005)
E.J. Baerends, D.E. Ellis and P. Ros, Self-consistent molecular Hartree-Fock-Slater calculations I. The computational procedure, Chemical Physics 2, 41 (1973)
A. Devarajan, A. Gaenko, and J. Autschbach, Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation, Journal of Chemical Physics 130, 194102 (2009)
C. van Wüllen, Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn12 O12acetate as a test case, Journal of Chemical Physics 130, 194109 (2009)
S. Schmitt, P. Jost, C. van Wüllen, Zero-field splittings from density functional calculations: Analysis and improvement of known methods, Journal of Chemical Physics 134, 194113 (2011)
G.D. Zeiss, W.R. Scott, N. Suzuki, D.P. Chong, S.R. Langhoff, Finite-field calculations of molecular polarizabilities using field-induced polarization functions: second- and third-order perturbation correlation corrections to the coupled Hartree-Fock polarizability of H2 O, Molecular Physics 37, 1543 (1979)
D.P. Chong, Augmenting basis set for time-dependent density functional theory calculation of excitation energies: Slater-type orbitals for hydrogen to krypton, Molecular Physics 103, 749 (2005)
T. Ziegler, A. Rauk and E.J. Baerends, On the calculation of Multiplet Energies by the Hartree Fock Slater method, Theoretica Chimica Acta 43, 261 (1977)
A.J. Rossini, R.W. Mills, G.A. Briscoe, E.L. Norton, S.J. Geier, I. Hung, S. Zheng, J. Autschbach, and R.W. Schurko, Solid-State Chlorine NMR of Group IV Transition Metal Organometallic Complexes, Journal of the American Chemical Society 131, 3317 (2009)
J. Autschbach, Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals, Journal of Chemical Physics 128, 164112 (2008)
J. Autschbach and S. Zheng, Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs, Magnetic Resonance in Chemistry 46, S45 (2008)
J. Autschbach, Analyzing molecular properties calculated with two-component relativistic methods using spin-free Natural Bond Orbitals: NMR spin-spin coupling constantsJournal of Chemical Physics 127, 124106 (2007)
A.M.A. Boshaala, S.J. Simpson, J. Autschbach and S. Zheng, Synthesis and Characterization of the Trihalophosphine Compounds of Ruthenium [RuX2 (\(\eta\)6 -cymene)(PY3 )] (X = Cl, Br, Y = F, Cl, Br) and the Related PF2 (NMe2 ) and P(NMe2 )3 Compounds; Multinuclear NMR Spectroscopy and the X-ray Single Crystal Structures of [RuBr2 (\(\eta\)6 -cymene)(PF3 )], [RuBr2 (\(\eta\)6 -cymene)(PF2 {NMe2 })], and [RuI2 (\(\eta\)6 -cymene)(P{NMe2 }3 )], Inorganic Chemistry 47, 9279 (2008)
E. Clementi, C. Roetti, Roothaan-Hartree-Fock atomic wavefunctions: Basis functions and their coefficients for ground and certain excited states of neutral and ionized atoms, Z\(\leq\) 54, Atomic Data and Nuclear Data Tables 14, 177 (1974)
J.G. Snijders, P. Vernooijs, E.J. Baerends, Roothaan-Hartree-Fock-Slater atomic wave functions: Single-zeta, double-zeta, and extended Slater-type basis sets for87 Fr-103 Lr, Atomic Data and Nuclear Data Tables 26, 483 (1981)
J. Autschbach and B. Pritchard, Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches, Theoretical Chemistry Accounts 129, 453 (2011)
J. Autschbach, S. Patchkovskii, and B. Pritchard, Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory, Journal of Chemical Theory and Computation 7, 2175 (2011)
S. Moon, and S. Patchkovskii, First-principles calculations of paramagnetic NMR shifts, in Calculation of NMR and EPR parameters, ISBN13: 9783527307791, M. Kaupp, M. Bühl, V.G. Malkin, Editors, (Wiley, Weinheim, 2004).
P. Hrobárik, Ro. Reviakine, A.V. Arbuznikov, O.L. Malkina, V.G. Malkin, F.H. Köhler, and M. Kaupp, Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: Validation on 3d metallocenes, Journal of Chemical Physics 126, 024107 (2007)
J. Li, M.R. Nelson, C.Y. Peng, D. Bashford, and L. Noodleman, Incorporating Protein Environments in Density Functional Theory: A Self-Consistent Reaction Field Calculation of Redox Potentials of [2Fe2S] Clusters in Ferredoxin and Phthalate Dioxygenase Reductase, Journal of Physical Chemistry A 102, 6311 (1998)
T. Liu, W.-G Han, F. Himo, G.M. Ullmann, D. Bashford, A. Toutchkine, K.M. Hahn, and L. Noodleman, Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes, Journal of Physical Chemistry A 108, 3545 (2004)
W.-G. Han, T. Liu, F. Himo, A. Toutchkine, D. Bashford, K.M. Hahn, L. Noodleman, A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent-Sensitive Dyes, ChemPhysChem 4, 1084 (2003)
M. Swart, E. Rösler, and F. M. Bickelhaupt, Proton affinities of maingroup-element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation, Journal of Computational Chemistry 27, 1486 (2006)
A. Kovalenko and F. Hirata, Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the three-dimensional reference-interaction site model approach, and comparison with simulations, Journal of Chemical Physics 112, 10403 (2000)
M. Seth, G. Mazur, and T. Ziegler, Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations, Theoretical Chemistry Accounts 129, 331 (2011)
S.Y. Quek, L. Venkataraman, H.J. Choi, S.G. Louie, M.S. Hybertsen and J.B. Neaton, mine-Gold Linked Single-Molecule Circuits: Experiment and Theory, Nano Letters 7, 3477 (2007)
M. Pavanello, T. Van Voorhis, L. Visscher, and J. Neugebauer, An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings, Journal of Chemical Physics 138, 054101 (2013)
P. de Silva, J. Korchowiec, T.A. Wesolowski, Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function, ChemPhysChem 13, 3462 (2012)
R. De Francesco, M. Stener, and G. Fronzoni, Theoretical Study of Near-Edge X-ray Absorption Fine Structure Spectra of Metal Phthalocyanines at C and N K-Edges, Journal of Physical Chemistry A, 116 2285 (2012)
J.L. Payton, S.M. Morton, Justin E. Moore, and Lasse Jensen, A discrete interaction model/quantum mechanical method for simulating surface-enhanced Raman spectroscopy, Journal of Chemical Physics 136, 214103 (2012)
C. König, N. Schlüter. J. Neugebauer, Direct Determination of Exciton Couplings from Subsystem TDDFT within the Tamm-Dancoff Approximation, Journal of Chemical Physics 138, 034104 (2013)
B.L. Guennic, K. Matsumoto, J. Autschbach, On the NMR properties of platinum thallium bonded complexes: Analysis of relativistic density functional theory results, Magnetic Resonance in Chemistry 42, S99 (2004)
J. Khandogin, T. Ziegler, A density functional study of nuclear magnetic resonance spin-spin coupling constants in transition metal systems, Spectrochimica Acta Part A 55, 607 (1999)
D.L. Bryce, R. Wasylishen, Indirect Nuclear Spin-Spin Coupling Tensors in Diatomic Molecules: A Comparison of Results Obtained by Experiment and First Principles Calculations, Journal of the American Chemical Society 122, 3197 (2000)
A. Tkatchenko, R.A. DiStasio Jr., R. Car, M. Scheffler Accurate and Efficient Method for Many-Body van der Waals Interactions, Physical Review Letters 108, 236402 (2012)
A. Ambrosetti, A.M. Reilly, Robert A. DiStasio Jr., A. Tkatchenko, Long-range correlation energy calculated from coupled atomic response functions, Journal of Chemical Physics 140, 18A508 (2014)
A.V. Marenich, S.V. Jerome, C.J. Cramer, D.G. Truhlar, Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases, Journal of Chemical Theory and Computation 8, 527 (2012)
A.J. Atkins, M. Bauer, and Ch.R. Jacob, The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes, Physical Chemistry Chemical Physics 15, 8095 (2013)
P. de Silva and C. Corminboeuf, Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder, Journal of Chemical Physics 143, 111105 (2015)
T. Risthaus, A. Hansen, and S. Grimme, Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application, Physical Chemistry Chemical Physics 16, 14408 (2014)
J. Cullen, M. Krykunov, and T. Ziegler, The formulation of a self-consistent constricted variational density functional theory for the description of excited states, Chemical Physics 391, 11 (2011)
R. López, J.F. Rico, G. Ramírez, I. Ema, D. Zorrilla, DAMQT 2.0: A new version of the DAMQT package for the analysis of electron density in molecules, Computer Physics Communications 192, 289 (2015)
P. Ramos, M. Mankarious, M. Pavanello, A critical look at methods for calculating charge transfer couplings fast and accurately, in Practical Aspects of Computational Chemistry IV, Jerzy Leszczynski and Manoj Shukla (eds.), 2016, Springer (Accepted).
A. Solovyeva, M. Pavanello, J. Neugebauer, Describing Long-Range Charge-Separation Processes with Subsystem Density-Functional Theory, J. Chem. Phys. 140, 164103 (2014)
F. Senn, M. Krykunov, Excited State Studies of Polyacenes Using the All-Order Constricted Variational Density Functional Theory with Orbital Relaxation, Journal of Physical Chemistry A 119, 10575 (2015)
T. Ziegler, M. Krykunov, J. Cullen, The implementation of a self-consistent constricted variational density functional theory for the description of excited states, Journal of Chemical Physics 136, 124107 (2012)
S. Patchkovskii and G. Schreckenbach in Calculation of NMR and EPR parameters, ISBN13: 9783527307791, M. Kaupp, M. Bühl, V.G. Malkin, Editors, (Wiley, Weinheim, 2004).
S. Patchkovskii, R.S. Strong, C.J. Pickard and S. Un, Gauge invariance of the spin-other-orbit contribution to the g-tensors of electron paramagnetic resonance, Journal of Chemical Physics 122, 214101 (2005)
J.S. Seldenthuis, H.S.J. van der Zant, M.A. Ratner and J.M. Thijssen, Vibrational Excitations in Weakly Coupled Single-Molecule Junctions: A Computational Analysis, ACS Nano 2, 1445 (2008)
J. Poater, E. van Lenthe and E.J. Baerends, Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn.Sham density functional theory, Journal of Chemical Physics 118, 8584 (2003)
M. Krykunov, T. Ziegler and E. van Lenthe, Hybrid density functional calculations of nuclear magnetic shieldings using Slater-type orbitals and the zeroth-order regular approximation, International Journal of Quantum Chemistry 109, 1676 (2009)
M. Krykunov, T. Ziegler and E. van Lenthe, Implementation of a hybrid DFT method for calculating NMR shieldings using Slater-type orbitals with spin-orbital coupling included. Applications to187 Os, 195 Pt and 13 C in heavy metal complexes, Journal of Physical Chemistry A 113, 11495 (2009)
R. Rüger, E. van Lenthe, T. Heine, L. Visscher, Tight-Binding Approximations to Time-Dependent Density Functional Theory - a fast approach for the calculation of electronically excited states, Journal of Chemical Physics 144, 184103 (2016)
D.L. Bryce and J. Autschbach, Relativistic hybrid density functional calculations of indirect nuclear spin-spin coupling tensors . Comparison with experiment for diatomic alkali metal halides, Canadian Journal of Chemistry 87, 927 (2009)
J. Autschbach, The role of the exchange-correlation response kernel and scaling corrections in relativistic density functional nuclear magnetic shielding calculations with the zeroth-order regular approximation, Molecular Physics 111, 2544 (2013)
J. Autschbach, Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals, Journal of Chemical Physics 128, 164112 (2008)
Y.A. Wang, C.Y. Yam, Y.K. Chen, G. Chen, Communication: Linear-expansion shooting techniques for accelerating self-consistent field convergence, Journal of Chemical Physics 134, 241103 (2011)
Ph. Haas, F. Tran, P. Blaha, and K.H. Schwartz, Construction of an optimal GGA functional for molecules and solids, Physical Review B83, 205117 (2011).
J.P. Perdew, A. Ruzsinszky, G.I. Csonka, L.A. Constantin, and J. Sun, Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry, Physical Review Letters 103, 026403 (2009).
N. Raimbault, P.L. de Boeij, P. Romaniello, and J.A. Berger, Gauge-Invariant Calculation of Static and Dynamical Magnetic Properties from the Current Density, Physical Review Letters 114, 066404 (2015)
E. van Lenthe, E.J. Baerends, and J.G. Snijders, Construction of the Foldy-Wouthuysen transformation and solution of the Dirac equation using large components only, Journal of Chemical Physics 105, 2373 (1996)
K.G. Dyall, Interfacing relativistic and nonrelativistic methods. I. Normalized elimination of the small component in the modified Dirac equation, Journal of Chemical Physics 106, 9618 (1997)
A. Goez, and J. Neugebauer, Including protein density relaxation effects in first-principles embedding calculations of cofactor excitation energies, Molecular Physics 115, 526 (2016)
Z. Hu, J. Autschbach, and L. Jensen, Simulation of resonance hyper-Rayleigh scattering of molecules and metal clusters using a time-dependent density functional theory approach, Journal of Chemical Physics 141, 124305 (2014)
J.I. Rodríguez, .W. Ayers, A.W. Götz, and F.L. Castillo-Alvarado, Virial theorem in the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies, Journal of Chemical Physics 131, 021101 (2009)
Y.A. Abramov, On the Possibility of Kinetic Energy Density Evaluation from the Experimental Electron-Density Distribution, Acta Cryst. A53, 264 (1997).
P. Geerlings, F. de Proft, W. Langenaecker, Conceptual Density Functional Theory, Chem. Rev. 103, 1793 (2003).
F. Zielinski, V. Tognetti, L. Joubert, Condensed descriptors for reactivity: A methodological study, Chem. Phys. Lett. 527, 67 (2012).
J. Poater, M. Solà, M. Duran, X. Fradera, The calculation of electron localization and delocalization indices at the Hartree–Fock, density functional and post-Hartree–Fock levels of theory, Theor. Chem. Acc. 107, 362 (2002).
P. Geerlings, S. Fias, Z. Boisdenghien, F. De Proft, Conceptual DFT: chemistry from the linear response function, Chem. Soc. Rev. 43, 4989 (2014).
M. Atanasov, C.A. Daul, C. Rauzy, New insights into the effects of covalency on the ligand field parameters: a DFT study, Chemical Physics Letters 367, 737 (2003)
A. Borel, C.A. Daul, L. Helm, Hybrid ligand-field theory/quantum chemical calculation of the fine structure and ZFS in lanthanide(III) complexes, Chemical Physics Letters 383, 584 (2004)
M. Atanasov, E.J. Baerends, P. Beattig, R. Bruyndockx, C. Daul, C. Rauzy, The calculation of ESR parameters by density functional theory: the g- and A-tensors of Co(acacen), Chemical Physics Letters 399, 433 (2004)
M. Atanasov, C.A. Daul, A DFT based ligand field model for magnetic exchange coupling in transition metal dimmer complexes: (i) principles, Chemical Physics Letters 379, 209 (2003)
M. Atanasov, C.A. Daul, A DFT based ligand field model for magnetic exchange coupling in transition metal dimer complexes:: (ii) application to magnetic systems with more than one unpaired electron per site, Chemical Physics Letters 381, 584 (2003)
C. Daul, Non-empirical Prediction of the Photophysical and Magnetic Properties of Systems with Open d- and f-Shells Based on Combined Ligand Field and Density Functional Theory (LFDFT), Chimia 68 (2014)
H. Ramanantoanina, W. Urland, F. Cimpoesu, and C. Daul, Ligand field density functional theory calculation of the 4f2 → 4f1 5d1transitions in the quantum cutter Cs2 KYF6 Pr3+, Physical Chemistry Chemical Physics 15, 13902 (2013).
H. Ramanantoanina, W. Urland, A. Garcia-Fuente, F. Cimpoesu, and C. Daul, Ligand field density functional theory for the prediction of future domestic lighting, Physical Chemistry Chemical Physics 16, 14625 (2014).
H. Ramanantoanina, M. Sahnoun, A. Barbiero, M. Ferbinteanu, F. Cimpoesu, Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f–d transitions by density functional theory, Physical Chemistry Chemical Physics 17, 18547 (2015).
M.A.J. Koenis, W.J. Buma and V.P. Nicu, Analysis of VCD spectra of peptides: a generalised coupled oscillator approach using VCDtools, manuscript in preparation, (2018)
V.P. Nicu, Revisiting an old concept: the coupled oscillator model for VCD. Part 1: the generalised coupled oscillator mechanism and its intrinsic connection to the strength of VCD signals, Physical Chemistry Chemical Physics 18, 21202 (2016).
Y.C. Park, F. Senn, M. Krykunov, and T. Ziegler, Self-Consistent Constricted Variational Theory RSCF-CV(\(\infty\))-DFT and Its Restrictions To Obtain a Numerically Stable\(\Delta\)SCF-DFT-like Method: Theory and Calculations for Triplet States, Journal of Chemical Theory and Computation 12, 5438 (2016)
O. Baseggio, G. Fronzoni, and M. Stener, A new time dependent density functional algorithm for large systems and plasmons in metal clusters, Journal of Chemical Physics 143, 024106 (2015)
O. Baseggio, D. Toffoli, G. Fronzoni, M. Stener, L. Sementa, and A. Fortunelli, Extension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8and Au38 (SC2 H4 C6 H5 )24, Journal of Physical Chemistry C 120, 24335 (2016)
D.Schlüns, M. Franchini, A. W. Götz, J. Neugebauer, C. R. Jacob ,L. Visscher, Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program, J. Comput. Chem. 38, 4 (2017)
S.Lehtola, C. Steigemann, M.J.T. Oliveira, M.A.L. Marques, Recent developments in LibXC – A comprehensive library of functionals for density functional theory, SoftwareX 7, 1 (2018)
F.M. Bickelhaupt, M. Solà, C. Fonseca Guerra, Highly polar bonds and the meaning of covalency and ionicity – structure and bonding of alkali metal hydride oligomers, Faraday Discussions 135, 451 (2007)
M. Mitoraj, and A. Michalak, Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes, Journal of Molecular Modeling 13, 347 (2007)
M.J.G. Peach, P. Benfield, T. Helgaker, and D.J. Tozer, Excitation energies in density functional theory: An evaluation and a diagnostic test, Journal of Chemical Physics 128, 044118 (2008)
F. Plasser, S.A. Bäppler, Wormit, and A. Dreuw, New tools for the systematic analysis and visualization of electronic excitations. II. Applications, Journal of Chemical Physics 141, 024107 (2008)
S.A. Mewes, J.-M. Mewes, A. Dreuw, and F. Plasser, Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations, Physical Chemistry Chemical Physics 18, 2548 (2016).
Tognetti and L. Joubert, On Atoms-in-Molecules Energies from Kohn–Sham calculations, ChemPhysChem 18, 2675 (2017).
Tognetti and L. Joubert, On the physical role of exchange in the formation of an intramolecular bond path between two electronegative atoms, Journal of Chemical Physics 138, 024102 (2013).