Accurate and Efficient Method for Many-Body van der Waals Interactions

Generalized Gradient Approximation Made Simple

Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824 · see citing works

A consistent and accurate <i>ab initio</i> parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686 · see citing works

Toward reliable density functional methods without adjustable parameters: The PBE0 model

Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,137 · see citing works

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

Tkatchenko, A., & Scheffler, M. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.073005 · Cited by 6,286 · see citing works

Ab initio molecular simulations with numeric atom-centered orbitals

Blüm, V., Gehrke, R., Hanke, F., Havu, P., Havu, V., Ren, X., Reuter, K., & Scheffler, M. (2009) · Computer Physics Communications · doi:10.1016/j.cpc.2009.06.022 · Cited by 2,874 · see citing works

Density functional theory with London dispersion corrections

Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829 · see citing works

Higher-accuracy van der Waals density functional

Lee, K., Murray, É., Kong, L., Lundqvist, B. I., & Langreth, D. C. (2010) · Physical Review B · doi:10.1103/physrevb.82.081101 · Cited by 2,765 · see citing works

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

Jurečka, P., Šponer, J., Černý, J., & Hobza, P. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b600027d · Cited by 1,854 · see citing works

Interaction of the van der Waals Type Between Three Atoms

Axilrod, B. M., & Teller, E. (1943) · The Journal of Chemical Physics · doi:10.1063/1.1723844 · Cited by 1,685 · see citing works

Molecular polarizabilities calculated with a modified dipole interaction

Thole, B. T. (1981) · Chemical Physics · doi:10.1016/0301-0104(81)85176-2 · Cited by 1,157 · see citing works

Exchange-correlation energy of a metallic surface: Wave-vector analysis

Langreth, D. C., & Perdew, J. P. (1977) · Physical review. B, Solid state · doi:10.1103/physrevb.15.2884 · Cited by 1,047 · see citing works

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 758 · see citing works

Enthalpies of Sublimation of Organic and Organometallic Compounds. 1910–2001

Chickos, J. S., & Acree, W. E. (2002) · Journal of Physical and Chemical Reference Data · doi:10.1063/1.1475333 · Cited by 551 · see citing works

Basis set consistent revision of the S22 test set of noncovalent interaction energies.

Takatani, T., Hohenstein, E., Malagoli, M., Marshall, M. S., & Sherrill, C. (2010) · Journal of Chemical Physics · doi:10.1063/1.3378024 · Cited by 314 · see citing works

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

Tkatchenko, A., Romaner, L., Hofmann, O. T., et al. (2010) · MRS Bulletin · doi:10.1557/mrs2010.581 · Cited by 288 · see citing works

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

von Lilienfeld, O. A., & Tkatchenko, A. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3432765 · Cited by 239 · see citing works

Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

Ren, X., Tkatchenko, A., Rinke, P., et al. (2011) · Physical Review Letters · doi:10.1103/physrevlett.106.153003 · Cited by 229 · see citing works

van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes

Kannemann, F. O., & Becke, A. D. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct900699r · Cited by 172 · see citing works

van der Waals Interactions in Ionic and Semiconductor Solids

Zhang, G., Tkatchenko, A., Paier, J. A., Appel, H., & Scheffler, M. (2011) · Physical Review Letters · doi:10.1103/physrevlett.107.245501 · Cited by 168 · see citing works

Crystal Structure of Benzene

Cox, E. G. (1958) · Reviews of Modern Physics · doi:10.1103/revmodphys.30.159 · Cited by 165 · see citing works

Ab initioCalculation of van der Waals Bonded Molecular Crystals

Lu, D., Li, Y., Rocca, D., & Galli, G. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.206411 · Cited by 153 · see citing works

Formulation in terms of normalized propagators of a charge-dipole model enabling the calculation of the polarization properties of fullerenes and carbon nanotubes

Mayer, A. (2007) · Physical Review B · doi:10.1103/physrevb.75.045407 · Cited by 131 · see citing works

Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions

Tkatchenko, A., Rossi, M., Blüm, V., Ireta, J., & Scheffler, M. (2011) · Physical Review Letters · doi:10.1103/physrevlett.106.118102 · Cited by 119 · see citing works

A new expansion for dispersion forces and its application

Koide, A. (1976) · Journal of Physics B Atomic and Molecular Physics · doi:10.1088/0022-3700/9/18/009 · Cited by 119 · see citing works

A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller−Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies

DiStasio, R. A., Jung, Y., & Head‐Gordon, M. (2005) · Journal of Chemical Theory and Computation · doi:10.1021/ct050126s · Cited by 101 · see citing works

Collisional polarizability anisotropies of the noble gases

Oxtoby, D. W., & Gelbart, W. M. (1975) · Molecular Physics · doi:10.1080/00268977500101371 · Cited by 98 · see citing works

Soft cohesive forces

Dobson, J. F., Wang, J., Dinte, B. P., McLennan, K. G., & Le, H. M. (2004) · International Journal of Quantum Chemistry · doi:10.1002/qua.20314 · Cited by 81 · see citing works

Many-body effects of dispersion interaction

Donchev, A. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2337283 · Cited by 78 · see citing works

On the propagation and scattering of light in fluids

Felderhof, B. U. (1974) · Physica · doi:10.1016/0031-8914(74)90155-4 · Cited by 66 · see citing works

Nanoscale van der Waals interactions

Cole, M. W., Velegol, D., Kim, H.-Y., et al. (2009) · Molecular Simulation · doi:10.1080/08927020902929794 · Cited by 62 · see citing works

A Charge−Dipole Model for the Static Polarizability of Nanostructures Including Aliphatic, Olephinic, and Aromatic Systems

Mayer, A., & Åstrand, P. (2008) · The Journal of Physical Chemistry A · doi:10.1021/jp075643g · Cited by 42 · see citing works

A unified formalism for many-body polarization and dispersion: The quantum Drude model applied to fluid xenon

Whitfield, T. W., & Martyna, G. J. (2006) · Chemical Physics Letters · doi:10.1016/j.cplett.2006.04.035 · Cited by 36 · see citing works

Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces

Botti, S., Castro, A., Andrade, X., Rubio, Á., & Marques, M. A. L. (2008) · Physical Review B · doi:10.1103/physrevb.78.035333 · Cited by 28 · see citing works

Dipole oscillator strength properties and dispersion energies for SiH4

Kumar, A., Kumar, M., & Meath, W. J. (2002) · Chemical Physics · doi:10.1016/s0301-0104(02)00926-6 · Cited by 20 · see citing works

Validity Comparison Between Asymptotic Dispersion Energy Formalisms for Nanomaterials

Dobson, J. F. (2009) · Journal of Computational and Theoretical Nanoscience · doi:10.1166/jctn.2009.1131 · Cited by 9 · see citing works

Advanced capabilities for materials modelling with Q <scp>uantum</scp> ESPRESSO

Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., et al. (2017) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/aa8f79 · Cited by 8,361 · see citing works

Intrinsic Bond Energies from a Bonds-in-Molecules Neural Network

Yao, K., Herr, J. E., Brown, S. N., & Parkhill, J. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.7b01072 · Cited by 126 · see citing works

Graphite polarizability

Nicholson, D. G. (1987) · Surface Science Letters · doi:10.1016/0167-2584(87)90372-0 · Cited by 2 · see citing works

Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model

Jensen, L., Swart, M., van Duijnen, P. T., et al. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1494418 · Cited by 39 · see citing works

A quest for effective polarizability as a function of the radii

Chaudhary, S., Tandon, H., & Chakraborty, T. (2021) · Journal of the Korean Physical Society · doi:10.1007/s40042-021-00130-1 · Cited by 1 · see citing works

Parameters of average molecular polarizability in the MNDO, AM1 and PM3 methods

Kagawa, H., Ichimura, A., Kamka, N. A., et al. (2001) · Journal of Molecular Structure THEOCHEM · doi:10.1016/s0166-1280(01)00426-2 · Cited by 10 · see citing works

Polarizability Enhancement of Ionic Conductivity for A1+ in A1+M2X6 Series

Sleight, A. W., Gulley, J. E., & Berzins, T. (1977) · Advances in chemistry series · doi:10.1021/ba-1977-0163.ch011 · Cited by 10 · see citing works