Linearized Coupled Cluster Correction on the Antisymmetric Product of 1‑Reference Orbital Geminals von Boguslawski, Katharina, Ayers, Paul W

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The physical basis of the hard/soft acid/base principle von Ayers, Paul W

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CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry von Wouters, Sebastian, Poelmans, Ward, Ayers, Paul W., Van Neck, Dimitri

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Chemical transferability of functional groups follows from the nearsightedness of electronic matter von Fias, Stijn, Heidar-Zadeh, Farnaz, Geerlings, Paul, Ayers, Paul W.

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Efficient and accurate density-based prediction of macromolecular polarizabilities von Zhao, Dongbo, Zhao, Yilin, He, Xin, Ayers, Paul W, Liu, Shubin

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Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development von Verstraelen, Toon, Vandenbrande, Steven, Heidar-Zadeh, Farnaz, Vanduyfhuys, Louis, Van Speybroeck, Veronique, Waroquier, Michel, Ayers, Paul W

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Nine questions on energy decomposition analysis von Andrés, Juan, Ayers, Paul W., Boto, Roberto A., Carbó‐Dorca, Ramon, Chermette, Henry, Cioslowski, Jerzy, Contreras‐García, Julia, Cooper, David L., Frenking, Gernot, Gatti, Carlo, Heidar‐Zadeh, Farnaz, Joubert, Laurent, Martín Pendás, Ángel, Matito, Eduard, Mayer, István, Misquitta, Alston J., Mo, Yirong, Pilmé, Julien, Popelier, Paul L. A., Rahm, Martin, Ramos‐Cordoba, Eloy, Salvador, Pedro, Schwarz, W. H. Eugen, Shahbazian, Shant, Silvi, Bernard, Solà, Miquel, Szalewicz, Krzysztof, Tognetti, Vincent, Weinhold, Frank, Zins, Émilie‐Laure

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A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors von Meng, Fanwang, Xi, Yang, Huang, Jinfeng, Ayers, Paul W.

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Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study von Zhao, Dongbo, He, Xin, Ayers, Paul W, Liu, Shubin

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Critical analysis and extension of the Hirshfeld atoms in molecules von Bultinck, Patrick, Van Alsenoy, Christian, Ayers, Paul W., Carbó-Dorca, Ramon

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A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals von Limacher, Peter A, Ayers, Paul W, Johnson, Paul A, De Baerdemacker, Stijn, Van Neck, Dimitri, Bultinck, Patrick

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An electron-preceding perspective on the deformation of materials von Ayers, Paul W., Jenkins, Samantha

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Kohn-Sham exchange-correlation potentials from second-order reduced density matrices von Cuevas-Saavedra, Rogelio, Ayers, Paul W, Staroverov, Viktor N

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The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory von Geerlings, Paul, Ayers, Paul W, Toro-Labbé, Alejandro, Chattaraj, Pratim K, De Proft, Frank

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Understanding the Woodward-Hoffmann Rules by Using Changes in Electron Density von Ayers, Paul W., Morell, Christophe, De Proft, Frank, Geerlings, Paul

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Energy is not a convex function of particle number for r−k interparticle potentials with k > log34 von Ayers, Paul W.

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Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters von Zhao, Dongbo, Zhao, Yilin, Xu, Tianlv, He, Xin, Hu, Shankai, Ayers, Paul W, Liu, Shubin

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An elementary derivation of the hard/soft-acid/base principle von Ayers, Paul W

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Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal von Boguslawski, Katharina, Tecmer, Paweł, Limacher, Peter A, Johnson, Paul A, Ayers, Paul W, Bultinck, Patrick, De Baerdemacker, Stijn, Van Neck, Dimitri

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Longitudinal static optical properties of hydrogen chains: Finite field extrapolations of matrix product state calculations von Wouters, Sebastian, Limacher, Peter A., Van Neck, Dimitri, Ayers, Paul W.

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