How cations affect the electric double layer and the rates and selectivity of electrocatalytic processes

by Waegele, Matthias M., Gunathunge, Charuni M., Li, Jingyi, Li, Xiang
Published in The Journal of chemical physics

Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

by Sokolov, Igor O., Barkoutsos, Panagiotis Kl, Ollitrault, Pauline J., Greenberg, Donny, Rice, Julia, Pistoia, Marco, Tavernelli, Ivano
Published in The Journal of chemical physics

The Bravyi-Kitaev transformation for quantum computation of electronic structure

by Seeley, Jacob T, Richard, Martin J, Love, Peter J
Published in The Journal of chemical physics

Coarse graining molecular dynamics with graph neural networks

by Husic, Brooke E., Charron, Nicholas E., Lemm, Dominik, Wang, Jiang, Pérez, Adrià, Majewski, Maciej, Krämer, Andreas, Chen, Yaoyi, Olsson, Simon, de Fabritiis, Gianni, Noé, Frank, Clementi, Cecilia
Published in The Journal of chemical physics

Recent developments in the PySCF program package

by Sun, Qiming, Zhang, Xing, Banerjee, Samragni, Bao, Peng, Barbry, Marc, Blunt, Nick S., Bogdanov, Nikolay A., Booth, George H., Chen, Jia, Cui, Zhi-Hao, Eriksen, Janus J., Gao, Yang, Guo, Sheng, Hermann, Jan, Hermes, Matthew R., Koh, Kevin, Koval, Peter, Lehtola, Susi, Li, Zhendong, Liu, Junzi, Mardirossian, Narbe, McClain, James D., Motta, Mario, Mussard, Bastien, Pham, Hung Q., Pulkin, Artem, Purwanto, Wirawan, Robinson, Paul J., Ronca, Enrico, Sayfutyarova, Elvira R., Scheurer, Maximilian, Schurkus, Henry F., Smith, James E. T., Sun, Chong, Sun, Shi-Ning, Upadhyay, Shiv, Wagner, Lucas K., Wang, Xiao, White, Alec, Whitfield, James Daniel, Williamson, Mark J., Wouters, Sebastian, Yang, Jun, Yu, Jason M., Zhu, Tianyu, Berkelbach, Timothy C., Sharma, Sandeep, Sokolov, Alexander Yu, Chan, Garnet Kin-Lic
Published in The Journal of chemical physics

Operators in quantum machine learning: Response properties in chemical space

by Christensen, Anders S., Faber, Felix A., von Lilienfeld, O. Anatole
Published in The Journal of chemical physics

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

by Bereau, Tristan, DiStasio, Robert A., Tkatchenko, Alexandre, von Lilienfeld, O. Anatole
Published in The Journal of chemical physics

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

by Mathew, Kiran, Sundararaman, Ravishankar, Letchworth-Weaver, Kendra, Arias, T A, Hennig, Richard G
Published in The Journal of chemical physics

Plasmonic hot electrons for sensing, photodetection, and solar energy applications: A perspective

by Tang, Haibin, Chen, Chih-Jung, Huang, Zhulin, Bright, Joeseph, Meng, Guowen, Liu, Ru-Shi, Wu, Nianqiang
Published in The Journal of chemical physics

Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy

by Schriber, Jeffrey B., Evangelista, Francesco A.
Published in The Journal of chemical physics

Extending the accuracy of the SNAP interatomic potential form

by Wood, Mitchell A., Thompson, Aidan P.
Published in The Journal of chemical physics

Accurate and efficient algorithm for Bader charge integration

by Yu, Min, Trinkle, Dallas R
Published in The Journal of chemical physics

Long-range correlation energy calculated from coupled atomic response functions

by Ambrosetti, Alberto, Reilly, Anthony M, DiStasio, Jr, Robert A, Tkatchenko, Alexandre
Published in The Journal of chemical physics

CHARMM-GUI supports the Amber force fields

by Lee, Jumin, Hitzenberger, Manuel, Rieger, Manuel, Kern, Nathan R., Zacharias, Martin, Im, Wonpil
Published in The Journal of chemical physics

NWChem: Past, present, and future

by 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.
Published in The Journal of chemical physics

Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory

by Nandi, Apurba, Qu, Chen, Houston, Paul L., Conte, Riccardo, Bowman, Joel M.
Published in The Journal of chemical physics

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

by Nguyen, Thuong T., Székely, Eszter, Imbalzano, Giulio, Behler, Jörg, Csányi, Gábor, Ceriotti, Michele, Götz, Andreas W., Paesani, Francesco
Published in The Journal of chemical physics

Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

by Kamath, Aditya, Vargas-Hernández, Rodrigo A., Krems, Roman V., Carrington, Tucker, Manzhos, Sergei
Published in The Journal of chemical physics

Perspective: Fifty years of density-functional theory in chemical physics

by Becke, Axel D
Published in The Journal of chemical physics

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

by Grimme, Stefan, Brandenburg, Jan Gerit, Bannwarth, Christoph, Hansen, Andreas
Published in The Journal of chemical physics