Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials

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

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652

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

Projector augmented-wave method

Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732

From ultrasoft pseudopotentials to the projector augmented-wave method

Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307

A consistent and accurate ab initio 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

Comparison of simple potential functions for simulating liquid water

Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W., & Klein, M. L. (1983) · The Journal of Chemical Physics · doi:10.1063/1.445869 · Cited by 41,298

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,648

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Weigend, F., & Ahlrichs, R. (2005) · Physical Chemistry Chemical Physics · doi:10.1039/b508541a · Cited by 30,598

Handbook of X-Ray Photoelectron Spectroscopy

Moulder, J. F. (1995) · Medical Entomology and Zoology · Cited by 23,662

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

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1992) · Physical Review B · doi:10.1103/physrevb.46.6671 · Cited by 22,269

Development and testing of a general amber force field

Wang, J., Wolf, R. M., Caldwell, J. W., Kollman, P. A., & Case, D. A. (2004) · Journal of Computational Chemistry · doi:10.1002/jcc.20035 · Cited by 19,506

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1993) · Physical Review B · doi:10.1103/physrevb.48.4978.2 · Cited by 17,144

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

Hay, P. J., & Wadt, W. R. (1985) · The Journal of Chemical Physics · doi:10.1063/1.448975 · Cited by 15,577

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study

Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., & Sutton, A. P. (1998) · Physical Review B · doi:10.1103/physrevb.57.1505 · Cited by 15,173

The missing term in effective pair potentials

Berendsen, H. J. C., Grigera, J. R., & Straatsma, T. P. (1987) · The Journal of Physical Chemistry · doi:10.1021/j100308a038 · Cited by 13,345

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

Cornell, W. D., Cieplak, P., Bayly, C. I., Gould, I. R., Merz, K. M., Ferguson, D. M., Spellmeyer, D. C., Fox, T., Caldwell, J. W., & Kollman, P. A. (1995) · Journal of the American Chemical Society · doi:10.1021/ja00124a002 · Cited by 13,103

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

Mulliken, R. S. (1955) · The Journal of Chemical Physics · doi:10.1063/1.1740588 · Cited by 11,049

Natural population analysis

Reed, A. E., Weinstock, R. B., & Weinhold, F. (1985) · The Journal of Chemical Physics · doi:10.1063/1.449486 · Cited by 9,925

CHARMM: The biomolecular simulation program

Brooks, B. R., Brooks, C. L., Mackerell, A. D., Nilsson, L., Petrella, R. J., Roux, B., Won, Y., Archontis, G., Bartels, C., Boresch, S., et al. (2009) · Journal of Computational Chemistry · doi:10.1002/jcc.21287 · Cited by 8,939

Design and synthesis of an exceptionally stable and highly porous metal-organic framework

Li, H., Eddaoudi, M., O'Keeffe, M., & Yaghi, O. M. (1999) · Nature · doi:10.1038/46248 · Cited by 8,554

A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

Bayly, C. I., Cieplak, P., Cornell, W., & Kollman, P. A. (1993) · The Journal of Physical Chemistry · doi:10.1021/j100142a004 · Cited by 8,081

A grid-based Bader analysis algorithm without lattice bias

Tang, W., Sanville, E., & Henkelman, G. (2009) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/21/8/084204 · Cited by 7,585

Influence of the exchange screening parameter on the performance of screened hybrid functionals

Krukau, A. V., Vydrov, O. A., Izmaylov, A. F., & Scuseria, G. E. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2404663 · Cited by 7,005

Bonded-atom fragments for describing molecular charge densities

Hirshfeld, F. L. (1977) · Theoretica Chimica Acta · doi:10.1007/bf00549096 · Cited by 6,978

Interaction Models for Water in Relation to Protein Hydration

Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., & Hermans, J. (1981) · The Jerusalem Symposia on Quantum Chemistry and Biochemistry · doi:10.1007/978-94-015-7658-1_21 · Cited by 5,654

Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond

Hafner, J. (2008) · Journal of Computational Chemistry · doi:10.1002/jcc.21057 · Cited by 5,192

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

Zhao, Y., & Truhlar, D. G. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2370993 · Cited by 5,154

An approach to computing electrostatic charges for molecules

Singh, U. C., & Kollman, P. A. (1984) · Journal of Computational Chemistry · doi:10.1002/jcc.540050204 · Cited by 3,428

Atomic charges derived from semiempirical methods

Besler, B. H., Merz, K. M., & Kollman, P. A. (1990) · Journal of Computational Chemistry · doi:10.1002/jcc.540110404 · Cited by 3,321

Quantum computing in molecular magnets

Leuenberger, M. N., & Loss, D. (2001) · Nature · doi:10.1038/35071024 · Cited by 2,987

A Rationale for the Large Breathing of the Porous Aluminum Terephthalate (MIL‐53) Upon Hydration

Loiseau, T., Serre, C., Huguenard, C., Fink, G., Taulelle, F., Henry, M., Bataille, T., & Férey, G. (2004) · Chemistry – A European Journal · doi:10.1002/chem.200305413 · Cited by 2,166

An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations

Scuseria, G. E., Janssen, C. L., & Schaefer, H. F. (1988) · The Journal of Chemical Physics · doi:10.1063/1.455269 · Cited by 1,670

All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data

Foloppe, N., & MacKerell, Jr. (2000) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(20000130)21:2<86::aid-jcc2>3.0.co;2-g · Cited by 1,582

Coupled synthesis and self-assembly of nanoparticles to give structures with controlled organization

Li, M., Schnablegger, H., & Mann, S. (1999) · Nature · doi:10.1038/46509 · Cited by 1,366

Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water

Jorgensen, W. L. (1981) · Journal of the American Chemical Society · doi:10.1021/ja00392a016 · Cited by 1,294

K-edge absorption spectra of selected vanadium compounds

Wong, J., Lytle, F. W., Messmer, R. P., & Maylotte, D. H. (1984) · Physical Review B · doi:10.1103/physrevb.30.5596 · Cited by 1,078

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

Marenich, A. V., Jerome, S. V., Cramer, C. J., & Truhlar, D. G. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct200866d · Cited by 1,030

Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology

Manz, T. A., & Limas, N. G. (2016) · RSC Advances · doi:10.1039/c6ra04656h · Cited by 952

Diisopropylammonium Bromide Is a High-Temperature Molecular Ferroelectric Crystal

Fu, D.-W., Cai, H.-L., Liu, Y., Ye, Q., Zhang, W., Zhang, Y., Chen, X.-Y., Giovannetti, G., Capone, M., Li, J., et al. (2013) · Science · doi:10.1126/science.1229675 · Cited by 842

Critical analysis and extension of the Hirshfeld atoms in molecules

Bultinck, P., Van Alsenoy, C., Ayers, P. W., & Carbó-Dorca, R. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2715563 · Cited by 767

A new population analysis based on atomic polar tensors

Cioslowski, J. (1989) · Journal of the American Chemical Society · doi:10.1021/ja00204a001 · Cited by 744

Use of X-Ray Photoelectron Spectroscopy to Study Bonding in Cr, Mn, Fe, and Co Compounds

Carver, J. C., Schweitzer, G. K., & Carlson, T. A. (1972) · The Journal of Chemical Physics · doi:10.1063/1.1678348 · Cited by 712

Molecular Spectroscopy by Means of ESCA III.Carbon compounds

Gelius, U., Hedén, P. F., Hedman, J., Lindberg, B. J., Manne, R., Nordberg, R., Nordling, C., & Siegbahn, K. (1970) · Physica Scripta · doi:10.1088/0031-8949/2/1-2/014 · Cited by 609

Dynamical atomic charges: The case ofABO3compounds

Ghosez, P., Michenaud, J.-P., & Gonze, X. (1998) · Physical Review B · doi:10.1103/physrevb.58.6224 · Cited by 582

Handbook of x-ray and ultraviolet photoelectron spectroscopy

Briggs, D. (1977) · Heyden eBooks · Cited by 522

Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations

Yang, Q., Liu, D., Zhong, C., & Li, J.-R. (2013) · Chemical Reviews · doi:10.1021/cr400005f · Cited by 514

Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials

Manz, T. A., & Sholl, D. S. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100125x · Cited by 467

Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional

Campañá, C., Mussard, B., & Woo, T. K. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct9003405 · Cited by 353

Net atomic charges and molecular dipole moments from spherical-atom X-ray refinements, and the relation between atomic charge and shape

Coppens, P., Guru Row, T. N., Leung, P., Stevens, E. D., Becker, P. J., & Yang, Y. W. (1979) · Acta Crystallographica Section A · doi:10.1107/s0567739479000127 · Cited by 350

Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials

Manz, T. A., & Sholl, D. S. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct3002199 · Cited by 338

Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories

Nakatsuji, H. (1979) · Chemical Physics Letters · doi:10.1016/0009-2614(79)85173-8 · Cited by 332

Electronic Crystallization in a Lithium Battery Material: Columnar Ordering of Electrons and Holes in the SpinelLiMn2O4

Rodríguez-Carvajal, J., Rousse, G., Masquelier, C., & Hervieu, M. (1998) · Physical Review Letters · doi:10.1103/physrevlett.81.4660 · Cited by 331

Magnetic anisotropy barrier for spin tunneling inMn12O12molecules

Pederson, M. R., & Khanna, S. N. (1999) · Physical Review B · doi:10.1103/physrevb.60.9566 · Cited by 328

Jahn-Teller structural phase transition around 280K in LiMn2O4

Yamada, A., & Tanaka, M. (1995) · Materials Research Bulletin · doi:10.1016/0025-5408(95)00048-8 · Cited by 300

A direct derivative MC-SCF procedure

Yamamoto, N., Vreven, T., Robb, M. A., Frisch, M. J., & Bernhard Schlegel, H. (1996) · Chemical Physics Letters · doi:10.1016/0009-2614(96)00027-9 · Cited by 244

Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

Bučko, T., Lebègue, S., Ángyán, J. G., & Hafner, J. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4890003 · Cited by 242

Variational configuration interaction methods and comparison with perturbation theory

Pople, J. A., Seeger, R., & Krishnan, R. (2009) · International Journal of Quantum Chemistry · doi:10.1002/qua.560120820 · Cited by 222

Electrical Effects of Substituent Groups in Saturated Systems. Reactivities of 4-Substituted Bicyclo [2.2.2]octane-1-carboxylic Acids1

Roberts, J. D., & Moreland, W. T. (1953) · Journal of the American Chemical Society · doi:10.1021/ja01105a045 · Cited by 198

Estimation of atomic charges by an electronegativity equalization procedure calibrated with core binding energies

Jolly, W. L., & Perry, W. B. (1973) · Journal of the American Chemical Society · doi:10.1021/ja00798a002 · Cited by 160

Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms

Watanabe, T., Manz, T. A., & Sholl, D. S. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp201075u · Cited by 112

Multipolar electrostatics

Cardamone, S., Hughes, T. J., & Popelier, P. L. A. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54829e · Cited by 112

Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics

Verstraelen, T., Ayers, P. W., Speybroeck, V. V., et al. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct4000923 · Cited by 96

Extending Hirshfeld‐I to bulk and periodic materials

Vanpoucke, D. E. P., Bultinck, P., & Driessche, I. V. (2012) · Journal of Computational Chemistry · doi:10.1002/jcc.23088 · Cited by 96

Charge Density of MgO: Implications of Precise New Measurements for Theory

Zuo, J., O’Keeffe, M., Rez, P., & Spence, J. C. H. (1997) · Physical Review Letters · doi:10.1103/physrevlett.78.4777 · Cited by 93

Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials

Manz, T. A., & Sholl, D. S. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200539n · Cited by 89

Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides

Verstraelen, T., Pauwels, E., Proft, F. D., Speybroeck, V. V., Geerlings, P., & Waroquier, M. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200512e · Cited by 77

Measurements of electron densities in solids: a real-space view of electronic structure and bonding in inorganic crystals

Zuo, J. (2004) · Reports on Progress in Physics · doi:10.1088/0034-4885/67/11/r03 · Cited by 69

Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates

Golze, D., Hutter, J., & Iannuzzi, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c4cp04638b · Cited by 56

An Extension of the Hirshfeld Method to Open Shell Systems Using Fractional Occupations

Geldof, D., Krishtal, A., Blockhuys, F., & Alsenoy, C. V. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct100743h · Cited by 51

Reply to ‘comment on “extending Hirshfeld‐I to bulk and periodic materials”’

Vanpoucke, D. E. P., Driessche, I. V., & Bultinck, P. (2012) · Journal of Computational Chemistry · doi:10.1002/jcc.23193 · Cited by 32

Fluorinated Carbide-Derived Carbon: More Hydrophilic, Yet Apparently More Hydrophobic

Farmahini, A. H., Sholl, D. S., & Bhatia, S. K. (2015) · Journal of the American Chemical Society · doi:10.1021/jacs.5b01105 · Cited by 29

On the Relationship between Mo K-Edge Energies and DFT Computed Partial Charges

Li, L., Morrill, M. R., Shou, H., Barton, D. G., Ferrari, D., Davis, R. J., Agrawal, P. K., Jones, C. W., & Sholl, D. S. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp309078a · Cited by 22

Density-functional theoretical study on hydrated DNA duplex: Effect of hydrating water molecules on HOMO distribution in DNA

Tsukamoto, T., Ishikawa, Y., Vilkas, M. J., Natsume, T., Dedachi, K., & Kurita, N. (2006) · Chemical Physics Letters · doi:10.1016/j.cplett.2006.08.112 · Cited by 15

CO2 Capture and Separations Using MOFs: Computational and Experimental Studies

Yu, J., Xie, L.-H., Li, J.-R., Ma, Y., Seminario, J. M., & Balbuena, P. B. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00626 · Cited by 1,047

Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

Rosen, A. S., Iyer, S. M., Ray, D., Yao, Z., Aspuru-Guzik, A., Gagliardi, L., Notestein, J. M., & Snurr, R. Q. (2021) · Matter · doi:10.1016/j.matt.2021.02.015 · Cited by 538

A large language model-based multi-agent methodology for intelligent materials screening: A case study on MOFs for CO2 capture

Li, Y., Zhao, J., Cao, X. E., & Li, S. (2026) · Separation and Purification Technology · doi:10.1016/j.seppur.2026.137462 · Cited by 2