Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions von Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G

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Computational electrochemistry: prediction of liquid-phase reduction potentials von Marenich, Aleksandr V, Ho, Junming, Coote, Michelle L, Cramer, Christopher J, Truhlar, Donald G

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Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation von Ribeiro, Raphael F, Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G

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Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases von Marenich, Aleksandr V, Jerome, Steven V, Cramer, Christopher J, Truhlar, Donald G

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Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling von Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G

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Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete–Continuum Solvation Models von Marenich, Aleksandr V, Ding, Wendu, Cramer, Christopher J, Truhlar, Donald G

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Practical computation of electronic excitation in solution: vertical excitation model von Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G., Guido, Ciro A., Mennucci, Benedetta, Scalmani, Giovanni, Frisch, Michael J.

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Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory von Marenich, Aleksandr V., Majumdar, Abir, Lenz, Michelle, Cramer, Christopher J., Truhlar, Donald G.

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Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies von Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

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Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models von McGrath, Matthew J, Kuo, I-F. Will, Ngouana, Brice F, Ghogomu, Julius N, Mundy, Christopher J, Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G, Siepmann, J. Ilja

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Generalized Born Solvation Model SM12 von Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G

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Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges von Marenich, Aleksandr V, Olson, Ryan M, Kelly, Casey P, Cramer, Christopher J, Truhlar, Donald G

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Uniform Treatment of Solute–Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability von Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G

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Configuration Interaction-Corrected Tamm–Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections von Li, Shaohong L, Marenich, Aleksandr V, Xu, Xuefei, Truhlar, Donald G

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Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening von Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G

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Reduced and quenched polarizabilities of interior atoms in molecules von Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G

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Polarization Effects in Aqueous and Nonaqueous Solutions von Marenich, Aleksandr V, Olson, Ryan M, Chamberlin, Adam C, Cramer, Christopher J, Truhlar, Donald G

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Quantum Mechanical Continuum Solvation Models for Ionic Liquids von Bernales, Varinia S, Marenich, Aleksandr V, Contreras, Renato, Cramer, Christopher J, Truhlar, Donald G

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Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models von Ribeiro, Raphael F., Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

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NWChem: Past, present, and future von Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Straatsma, T. P., Valiev, M., van Dam, H. J. J., Alexeev, Y., Anchell, J., Aquino, F. W., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning, T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früchtl, H., Gagliardi, L., Garza, J., Ghosh, S., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Klemm, M., Kobayashi, R., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Marenich, A. V., Martin del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, P. J., Nieplocha, J., Otero-de-la-Roza, A., Palmer, B., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Á., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y.

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