Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

Density-functional thermochemistry. III. The role of exact exchange

Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Stephens, P. J., Devlin, F. J., Chabalowski, C. F., & Frisch, M. J. (1994) · The Journal of Physical Chemistry · doi:10.1021/j100096a001 · Cited by 23,248

Quantum Mechanical Continuum Solvation Models

Tomasi, J., Mennucci, B., & Cammi, R. (2005) · Chemical Reviews · doi:10.1021/cr9904009 · Cited by 16,868

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Yanai, T., Tew, D. P., & Handy, N. C. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.06.011 · Cited by 14,976

Unified Approach for Molecular Dynamics and Density-Functional Theory

Car, R., & Parrinello, M. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.2471 · Cited by 10,754

Dynamical Theory of Crystal Lattices

Born, M., Huang, K., & Lax, M. (1955) · American Journal of Physics · doi:10.1119/1.1934059 · Cited by 10,501

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

Barone, V., & Cossi, M. (1998) · The Journal of Physical Chemistry A · doi:10.1021/jp9716997 · Cited by 10,121

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

Klamt, A., & Schüürmann, G. (1993) · J. Chem. Soc., Perkin Trans. 2 · doi:10.1039/p29930000799 · Cited by 9,445

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

Miertuš, S., Scrocco, E., & Tomasi, J. (1981) · Chemical Physics · doi:10.1016/0301-0104(81)85090-2 · Cited by 8,937

A fifth-order perturbation comparison of electron correlation theories

Raghavachari, K., Trucks, G. W., Pople, J. A., & Head-Gordon, M. (1989) · Chemical Physics Letters · doi:10.1016/s0009-2614(89)87395-6 · Cited by 8,504

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

Cancès, E., Mennucci, B., & Tomasi, J. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474659 · Cited by 6,926

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Wolinski, K., Hinton, J. F., & Pulay, P. (1990) · Journal of the American Chemical Society · doi:10.1021/ja00179a005 · Cited by 6,844

A full coupled-cluster singles and doubles model: The inclusion of disconnected triples

Purvis, G. D., & Bartlett, R. J. (1982) · The Journal of Chemical Physics · doi:10.1063/1.443164 · Cited by 6,466

Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe

Schleyer, P. V. R., Maerker, C., Dransfeld, A., Jiao, H., & van Eikema Hommes, N. J. R. (1996) · Journal of the American Chemical Society · doi:10.1021/ja960582d · Cited by 6,210

Zur Quantentheorie der Molekeln

Born, M., & Oppenheimer, R. (1927) · Annalen der Physik · doi:10.1002/andp.19273892002 · Cited by 4,958

Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

Warshel, A., & Levitt, M. (1976) · Journal of Molecular Biology · doi:10.1016/0022-2836(76)90311-9 · Cited by 4,479

Relativistic regular two-component Hamiltonians

Lenthe, E. V., Baerends, E. J., & Snijders, J. G. (1993) · The Journal of Chemical Physics · doi:10.1063/1.466059 · Cited by 4,385

Broadband Dielectric Spectroscopy

(2003) · Springer eBooks · doi:10.1007/978-3-642-56120-7 · Cited by 4,317

Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena

Klamt, A. (1995) · The Journal of Physical Chemistry · doi:10.1021/j100007a062 · Cited by 4,118

Forces in Molecules

Feynman, R. P. (1939) · Physical Review · doi:10.1103/physrev.56.340 · Cited by 3,857

An all atom force field for simulations of proteins and nucleic acids

Weiner, S. J., Kollman, P. A., Nguyen, D. T., & Case, D. A. (1986) · Journal of Computational Chemistry · doi:10.1002/jcc.540070216 · Cited by 3,437

Second-order perturbation theory with a CASSCF reference function

Andersson, K., Malmqvist, P. A., Roos, B. O., Sadlej, A. J., & Wolinski, K. (1990) · The Journal of Physical Chemistry · doi:10.1021/j100377a012 · Cited by 3,331

Note on Exchange Phenomena in the Thomas Atom

Dirac, P. A. M. (1930) · Mathematical Proceedings of the Cambridge Philosophical Society · doi:10.1017/s0305004100016108 · Cited by 3,302

On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals

Löwdin, P.-O. (1950) · The Journal of Chemical Physics · doi:10.1063/1.1747632 · Cited by 3,175

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

Neese, F., Wennmohs, F., Hansen, A., & Becker, U. (2009) · Chemical Physics · doi:10.1016/j.chemphys.2008.10.036 · Cited by 3,139

The Influence of Retardation on the London-van der Waals Forces

Casimir, H. B. G., & Polder, D. (1948) · Physical Review · doi:10.1103/physrev.73.360 · Cited by 3,094

Quantum electrodynamical corrections to the fine structure of helium

Douglas, M., & Kroll, N. M. (1974) · Annals of Physics · doi:10.1016/0003-4916(74)90333-9 · Cited by 2,955

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

Dreuw, A., & Head-Gordon, M. (2005) · Chemical Reviews · doi:10.1021/cr0505627 · Cited by 2,722

The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties

Stanton, J. F., & Bartlett, R. J. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464746 · Cited by 2,599

Molecular Electronic‐Structure Theory

Helgaker, T., Jørgensen, P., & Olsen, J. (2000) · doi:10.1002/9781119019572 · Cited by 2,594

Basis-set convergence of correlated calculations on water

Helgaker, T., Klopper, W., Koch, H., & Noga, J. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473863 · Cited by 2,550

Macroscopic polarization in crystalline dielectrics: the geometric phase approach

Resta, R. (1994) · Reviews of Modern Physics · doi:10.1103/revmodphys.66.899 · Cited by 2,545

Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators

Hess, B. A. (1986) · Physical Review A · doi:10.1103/physreva.33.3742 · Cited by 2,521

Théorie quantique des courants interatomiques dans les combinaisons aromatiques

London, F. (1937) · Journal de Physique et le Radium · doi:10.1051/jphysrad:01937008010039700 · Cited by 2,486

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

Field, M. J., Bash, P. A., & Karplus, M. (1990) · Journal of Computational Chemistry · doi:10.1002/jcc.540110605 · Cited by 2,466

Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules: I. Theory

Pulay, P. (1969) · Molecular Physics · doi:10.1080/00268976900100941 · Cited by 2,391

Toward a systematic molecular orbital theory for excited states

Foresman, J. B., Head-Gordon, M., Pople, J. A., & Frisch, M. J. (1992) · The Journal of Physical Chemistry · doi:10.1021/j100180a030 · Cited by 2,386

Molecular Light Scattering and Optical Activity

Barron, L. D. (2004) · Cambridge University Press eBooks · doi:10.1017/cbo9780511535468 · Cited by 2,333

Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications

Mennucci, B., Cancès, E., & Tomasi, J. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp971959k · Cited by 2,168

A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

Dapprich, S., Komáromi, I., Byun, K. S., Morokuma, K., & Frisch, M. J. (1999) · Journal of Molecular Structure: THEOCHEM · doi:10.1016/s0166-1280(98)00475-8 · Cited by 2,074

ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition

Svensson, M., Humbel, S., Froese, R. D. J., Matsubara, T., Sieber, S., & Morokuma, K. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp962071j · Cited by 1,977

Introduction of n-electron valence states for multireference perturbation theory

Angeli, C., Cimiraglia, R., Evangelisti, S., Leininger, T., & Malrieu, J.-P. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1361246 · Cited by 1,951

Molecular Modelling: Principles and Applications

Valverde, J. R. (2001) · Briefings in Bioinformatics · doi:10.1093/bib/2.2.199 · Cited by 1,842

The second-order approximate coupled cluster singles and doubles model CC2

Christiansen, O., Koch, H., & Jørgensen, P. (1995) · Chemical Physics Letters · doi:10.1016/0009-2614(95)00841-q · Cited by 1,804

Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies

Grimme, S. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1569242 · Cited by 1,746

Integral approximations for LCAO-SCF calculations

Vahtras, O., Almlöf, J., & Feyereisen, M. W. (1993) · Chemical Physics Letters · doi:10.1016/0009-2614(93)89151-7 · Cited by 1,699

Anharmonic vibrational properties by a fully automated second-order perturbative approach

Barone, V. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1824881 · Cited by 1,649

The Complete Active Space Self‐Consistent Field Method and its Applications in Electronic Structure Calculations

Roos, B. O. (1987) · Advances in Chemical Physics · doi:10.1002/9780470142943.ch7 · Cited by 1,574

CC2 excitation energy calculations on large molecules using the resolution of the identity approximation

Hättig, C., & Weigend, F. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1290013 · Cited by 1,506

The Theory of Intermolecular Forces

Stone, A. J. (1996) · doi:10.1093/oso/9780198558842.001.0001 · Cited by 1,482

On some approximations in applications of X α theory

Dunlap, B. I., Connolly, J. W. D., & Sabin, J. R. (1979) · The Journal of Chemical Physics · doi:10.1063/1.438728 · Cited by 1,480

Magnetic Shielding of Nuclei in Molecules

Ramsey, N. F. (1950) · Physical Review · doi:10.1103/physrev.78.699 · Cited by 1,427

Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

Helgaker, T., Jaszuński, M., & Ruud, K. (1999) · Chemical Reviews · doi:10.1021/cr960017t · Cited by 1,408

The full CCSDT model for molecular electronic structure

Noga, J., & Bartlett, R. J. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452353 · Cited by 1,355

A mean-field spin-orbit method applicable to correlated wavefunctions

Heß, B. A., Marian, C. M., Wahlgren, U., & Gropen, O. (1996) · Chemical Physics Letters · doi:10.1016/0009-2614(96)00119-4 · Cited by 1,262

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package

Pye, C. C., & Ziegler, T. (1999) · Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) · doi:10.1007/s002140050457 · Cited by 1,140

Bemerkung �ber die angen�herte G�ltigkeit der klassischen Mechanik innerhalb der Quantenmechanik

Ehrenfest, P. (1927) · Zeitschrift f�r Physik · doi:10.1007/bf01329203 · Cited by 1,138

Coupled cluster response functions

Koch, H., & Jo/rgensen, P. (1990) · The Journal of Chemical Physics · doi:10.1063/1.458814 · Cited by 1,134

Linear and nonlinear response functions for an exact state and for an MCSCF state

Olsen, J., & Jo/rgensen, P. (1985) · The Journal of Chemical Physics · doi:10.1063/1.448223 · Cited by 1,122

Beyond the random-phase approximation: A new approximation scheme for the polarization propagator

Schirmer, J. (1982) · Physical Review A · doi:10.1103/physreva.26.2395 · Cited by 1,112

Chemical applications of ultrafast spectroscopy

Fleming, G. R. (1986) · Oxford University Press eBooks · Cited by 1,076

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

Neese, F. (2009) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2008.05.014 · Cited by 1,071

Coulombic potential energy integrals and approximations

Whitten, J. L. (1973) · The Journal of Chemical Physics · doi:10.1063/1.1679012 · Cited by 1,067

Electron correlation theories and their application to the study of simple reaction potential surfaces

Pople, J. A., Krishnan, R., Schlegel, H. B., & Binkley, J. S. (1978) · International Journal of Quantum Chemistry · doi:10.1002/qua.560140503 · Cited by 1,056

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

Krylov, A. I. (2008) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.59.032607.093602 · Cited by 1,042

Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory

Shavitt, I., & Bartlett, R. J. (2009) · Cambridge University Press eBooks · doi:10.1017/cbo9780511596834 · Cited by 1,034

Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations

Hess, B. A. (1985) · Physical Review A · doi:10.1103/physreva.32.756 · Cited by 1,018

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

Schreiber, M., Silva-Junior, M. R., Sauer, S. P. A., & Thiel, W. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2889385 · Cited by 977

CODATA recommended values of the fundamental physical constants: 2006

Mohr, P. J., Taylor, B. N., & Newell, D. B. (2008) · Reviews of Modern Physics · doi:10.1103/revmodphys.80.633 · Cited by 952

Towards a full CCSDT model for electron correlation

Urban, M., Noga, J., Cole, S. J., & Bartlett, R. J. (1985) · The Journal of Chemical Physics · doi:10.1063/1.449067 · Cited by 925

Multireference perturbation theory for large restricted and selected active space reference wave functions

Celani, P., & Werner, H.-J. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481132 · Cited by 877

Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations

Neese, F. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1829047 · Cited by 856

DIRAC–FOCK ATOMIC ELECTRONIC STRUCTURE CALCULATIONS USING DIFFERENT NUCLEAR CHARGE DISTRIBUTIONS

Visscher, L., & Dyall, K. G. (1997) · Atomic Data and Nuclear Data Tables · doi:10.1006/adnd.1997.0751 · Cited by 826

Frozen density functional approach for ab initio calculations of solvated molecules

Wesolowski, T. A., & Warshel, A. (1993) · The Journal of Physical Chemistry · doi:10.1021/j100132a040 · Cited by 797

Towards quantum chemistry on a quantum computer

Lanyon, B. P., Whitfield, J. D., Gillett, G. G., Goggin, M. E., Almeida, M. P., Kassal, I., Biamonte, J. D., Mohseni, M., Powell, B. J., Barbieri, M., et al. (2010) · Nature Chemistry · doi:10.1038/nchem.483 · Cited by 796

Higher excitations in coupled-cluster theory

Kállay, M., & Surján, P. R. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1383290 · Cited by 754

The generalized Douglas–Kroll transformation

Wolf, A., Reiher, M., & Hess, B. A. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1515314 · Cited by 743

Regular Two-Component Pauli-Like Effective Hamiltonians in Dirac Theory

Chang, C., Pelissier, M., & Durand, P. (1986) · Physica Scripta · doi:10.1088/0031-8949/34/5/007 · Cited by 742

Schwingungsstruktur der Elektronenübergänge bei mehratomigen Molekülen

Herzberg, G., & Teller, E. (1933) · Zeitschrift für Physikalische Chemie · doi:10.1515/zpch-1933-2136 · Cited by 737

A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods

Grimme, S., & Waletzke, M. (1999) · The Journal of Chemical Physics · doi:10.1063/1.479866 · Cited by 717

Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities

Kutzelnigg, W. (1980) · Israel Journal of Chemistry · doi:10.1002/ijch.198000020 · Cited by 689

Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study

Santoro, F., Lami, A., Improta, R., Bloino, J., & Barone, V. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2929846 · Cited by 688

A new implementation of the full CCSDT model for molecular electronic structure

Scuseria, G. E., & Schaefer, H. F. (1988) · Chemical Physics Letters · doi:10.1016/0009-2614(88)80110-6 · Cited by 675

Spin Crossover—An Overall Perspective

Gütlich, P., & Goodwin, H. A. (2004) · Topics in Current Chemistry · doi:10.1007/b13527 · Cited by 671

The equation-of-motion coupled-cluster method: Excitation energies of Be and CO

Geertsen, J., Rittby, M., & Bartlett, R. J. (1989) · Chemical Physics Letters · doi:10.1016/0009-2614(89)85202-9 · Cited by 668

Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules

Schindler, M., & Kutzelnigg, W. (1982) · The Journal of Chemical Physics · doi:10.1063/1.443165 · Cited by 650

Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I

Gerratt, J., & Mills, I. M. (1968) · The Journal of Chemical Physics · doi:10.1063/1.1670299 · Cited by 645

Quantenmechanische Theorie der nat�rlichen optischen Aktivit�t von Fl�ssigkeiten und Gasen

Rosenfeld, L. (1929) · Zeitschrift f�r Physik · doi:10.1007/bf01342393 · Cited by 642

Introduction to Relativistic Quantum Chemistry

Dyall, K. G., & Faegri, K. (2007) · Oxford University Press eBooks · doi:10.1093/oso/9780195140866.001.0001 · Cited by 633

Aspects of Time-Dependent Perturbation Theory

LANGHOFF, P. W., EPSTEIN, S. T., & KARPLUS, M. (1972) · Reviews of Modern Physics · doi:10.1103/revmodphys.44.602 · Cited by 619

Equation of motion coupled cluster method for electron attachment

Nooijen, M., & Bartlett, R. J. (1995) · The Journal of Chemical Physics · doi:10.1063/1.468592 · Cited by 618

r 12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l

Kutzelnigg, W. (1985) · Theoretica Chimica Acta · doi:10.1007/bf00527669 · Cited by 605

Methods in Computational Molecular Physics

(1992) · NATO ASI Series · doi:10.1007/978-1-4615-7419-4 · Cited by 601

Calculation of current densities using gauge-including atomic orbitals

Jusélius, J., Sundholm, D., & Gauss, J. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1773136 · Cited by 588

Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O

Koch, H., Jensen, H. J. A., Jo/rgensen, P., & Helgaker, T. (1990) · The Journal of Chemical Physics · doi:10.1063/1.458815 · Cited by 582

Response functions in the CC3 iterative triple excitation model

Christiansen, O., Koch, H., & Jo/rgensen, P. (1995) · The Journal of Chemical Physics · doi:10.1063/1.470315 · Cited by 579

An efficient polarization propagator approach to valence electron excitation spectra

Trofimov, A. B., & Schirmer, J. (1995) · Journal of Physics B: Atomic, Molecular and Optical Physics · doi:10.1088/0953-4075/28/12/003 · Cited by 571

An exact separation of the spin-free and spin-dependent terms of the Dirac–Coulomb–Breit Hamiltonian

Dyall, K. G. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466508 · Cited by 569

The Principles of Nonlinear Optics

Knight, P. L. (1985) · Optica Acta: International Journal of Optics · doi:10.1080/713821646 · Cited by 568

Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations

Stanton, R. E., & Havriliak, S. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447865 · Cited by 568

Magnetic interactions in molecules and an analysis of molecular electronic charge distribution from magnetic parameters

Flygare, W. H. (1974) · Chemical Reviews · doi:10.1021/cr60292a003 · Cited by 560

Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy

Christiansen, O., J�rgensen, P., & H�ttig, C. (1998) · International Journal of Quantum Chemistry · doi:10.1002/(sici)1097-461x(1998)68:1<1::aid-qua1>3.0.co;2-z · Cited by 547

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

Silva-Junior, M. R., Schreiber, M., Sauer, S. P. A., & Thiel, W. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2973541 · Cited by 539

Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation

Barone, V. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1637580 · Cited by 533

Simplifications in the generation and transformation of two‐electron integrals in molecular calculations

Beebe, N. H. F., & Linderberg, J. (1977) · International Journal of Quantum Chemistry · doi:10.1002/qua.560120408 · Cited by 532

A coupled cluster approach with triple excitations

Lee, Y. S., Kucharski, S. A., & Bartlett, R. J. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447591 · Cited by 520

The CC3 model: An iterative coupled cluster approach including connected triples

Koch, H., Christiansen, O., Jo/rgensen, P., Sanchez de Merás, A. M., & Helgaker, T. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473322 · Cited by 511

Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study

Neese, F. (2006) · Journal of the American Chemical Society · doi:10.1021/ja061798a · Cited by 494

Calculation of magnetic response properties using atoms in molecules

Keith, T. A., & Bader, R. F. W. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)85733-q · Cited by 493

Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model

Krylov, A. I. (2001) · Chemical Physics Letters · doi:10.1016/s0009-2614(01)00287-1 · Cited by 493

Year-2008 nuclear quadrupole moments

Pyykkö, P. (2008) · Molecular Physics · doi:10.1080/00268970802018367 · Cited by 490

Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains

Champagne, B., Perpète, E. A., van Gisbergen, S. J. A., Baerends, E.-J., Snijders, J. G., Soubra-Ghaoui, C., Robins, K. A., & Kirtman, B. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477731 · Cited by 482

Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2)

Hättig, C. (2005) · Advances in Quantum Chemistry · doi:10.1016/s0065-3276(05)50003-0 · Cited by 479

Reduced scaling in electronic structure calculations using Cholesky decompositions

Koch, H., Sánchez de Merás, A., & Pedersen, T. B. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1578621 · Cited by 475

Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra

Diedrich, C., & Grimme, S. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp0275802 · Cited by 470

Time-Dependent Hartree—Fock Theory for Molecules

McLACHLAN, A. D., & BALL, M. A. (1964) · Reviews of Modern Physics · doi:10.1103/revmodphys.36.844 · Cited by 465

Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model

Amovilli, C., Barone, V., Cammi, R., Cancès, E., Cossi, M., Mennucci, B., Pomelli, C. S., & Tomasi, J. (1998) · Advances in Quantum Chemistry · doi:10.1016/s0065-3276(08)60416-5 · Cited by 462

Localized orbital/local origin method for calculation and analysis of NMR shieldings. Applications to 13C shielding tensors

Hansen, A. E., & Bouman, T. D. (1985) · The Journal of Chemical Physics · doi:10.1063/1.448625 · Cited by 449

Formalisms of Band Theory

Blount, E. I. (1962) · Solid State Physics · doi:10.1016/s0081-1947(08)60459-2 · Cited by 445

Solvent effect on vertical electronic transitions by the polarizable continuum model

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