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Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution.
J.-M. Mewes, Z.-Q. You, M. Wormit, T. Kriesche, J. M. Herbert, and A. Dreuw J. Phys. Chem. A (in press).
(Jacopo Tomasi Festschrift)
The quantum chemistry of loosely bound electrons.
J. M. Herbert, Ch. 8 of Reviews in Computational Chemistry 28, ed. by A. L. Parrill and K. B. Lipkowitz (Wiley, to be published in April 2015).
Polarizable continuum models for (bio)molecular electrostatics: Basic theory and recent developments for macromolecules and simulations.
J. M. Herbert and A. W. Lange, in Many-Body Effects and Electrostatics in Multi-Scale Computations of Biomolecules, ed. by Q. Cui, P. Ren, and M. Meuwly (to be published).
Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach.
X. Zhang and J. M. Herbert, J. Chem. Phys. 142, 064109:1–12 (2015).
Accurate and efficient quantum chemistry calculations for noncovalent interactions in many-body systems: The XSAPT family of methods.
K. U. Lao and J. M. Herbert, J. Phys. Chem. A 119 235–252 (2015).
(Invited Feature Article; see our cover artwork.)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package.
Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, T. Kús, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, R. A. DiStasio Jr., H. Dop, A. D. Dutoi, R. G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, S. Sharmaa, D. W. Small, A. Sodt, T. Stein, D. Stück, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhou, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Warshel, X. Xua, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon, Mol. Phys. 113, 184–215 (2015).
Ab initio implementation of the Frenkel-Davydov exciton model: A naturally parallelizable approach to computing collective excitations in crystals and aggregates.
A. F. Morrison, Z.-Q. You, and J. M. Herbert, J. Chem. Theory Comput. 10, 5366–5376 (2014).
Aiming for benchmark accuracy with the many-body expansion.
R. M. Richard, K. U. Lao, and J. M. Herbert, Acc. Chem. Res. 47, 2828–2836 (2014).
Optical spectroscopy of the bulk and interfacial hydrated electron from ab initio calculations.
F. Uhlig, J. M. Herbert, M. P. Coons, and P. Jungwirth, J. Phys. Chem. A 118, 7507–7515 (2014).
(Kenneth Jordan Festschrift)
Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory.
X. Zhang and J. M. Herbert, J. Chem. Phys. 141, 064104:1–9 (2014).
Excited-state deactivation pathways in uracil versus hydrated uracil: Solvatochromatic shift in the 1nπ* state is the key.
X. Zhang and J. M. Herbert, J. Phys. Chem. B 118, 7806–7817 (2014).
(James Skinner Festschrift)
Understanding the many-body expansion for large systems. I. Precision considerations.
R. M. Richard, K. U. Lao, and J. M. Herbert, J. Chem. Phys. 141, 014108:1–14 (2014).
Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals.
K. U. Lao and J. M. Herbert, J. Chem. Phys. 140, 044108:1–8 (2014).
Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets.
Z. C. Holden, R. M. Richard, and J. M. Herbert, J. Chem. Phys. 139, 244108:1–13 (2013). [Erratum: 142, 059901:1–2 (2015)].
Approaching the complete-basis limit with a truncated many-body expansion.
R. M. Richard, K. U. Lao, and J. M. Herbert, J. Chem. Phys. 139, 224102:1–11 (2013).
Efficient monomer-based quantum chemistry methods for molecular and ionic clusters.
L. D. Jacobson, R. M. Richard, K. U. Lao, and J. M. Herbert, Annu. Rep. Comput. Chem. 9, 25–56 (2013).
Achieving the CCSD(T) basis-set limit in sizable molecular clusters: Counterpoise corrections for the many-body expansion.
R. M. Richard, K. U. Lao, and J. M. Herbert, J. Phys. Chem. Lett. 4, 2674–2680 (2013).
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method.
K. U. Lao and J. M. Herbert, J. Chem. Phys. 139, 034107:1–16 (2013). [Erratum: 140, 119901 (2014)].
Many-body expansion with overlapping fragments: Analysis of two approaches.
R. M. Richard and J. M. Herbert, J. Chem. Theory Comput. 9, 1408–1416 (2013).
Improving generalized Born models by exploiting connections to polarizable continuum models. II. Corrections for salt effects.
A. W. Lange and J. M. Herbert, J. Chem. Theory Comput. 8, 4381–4392 (2012).