ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation von Mardirossian, Narbe, Head-Gordon, Martin

Volltext

Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional von Mardirossian, Narbe, Head-Gordon, Martin

Volltext

Mapping the genome of meta-generalized gradient approximation density functionals: the search for B97M-V von Mardirossian, Narbe, Head-Gordon, Martin

Volltext

How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-G... von Mardirossian, Narbe, Head-Gordon, Martin

Volltext

Recent developments in the PySCF program package von 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

Volltext

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies von Mardirossian, Narbe, Head-Gordon, Martin

Volltext

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: local, global hybrid, and range-separated hybrid functionals with and witho... von Mardirossian, Narbe, Head-Gordon, Martin

Volltext

Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces von Riera, Marc, Mardirossian, Narbe, Bajaj, Pushp, Götz, Andreas W., Paesani, Francesco

Volltext

Note: The performance of new density functionals for a recent blind test of non-covalent interactions von Mardirossian, Narbe, Head-Gordon, Martin

Volltext

Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm von Manzer, Samuel, Horn, Paul R, Mardirossian, Narbe, Head-Gordon, Martin

Volltext

Lowering of the complexity of quantum chemistry methods by choice of representation von Mardirossian, Narbe, McClain, James D., Chan, Garnet Kin-Lic

Volltext

Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals von Ruiz Pestana, Luis, Mardirossian, Narbe, Head-Gordon, Martin, Head-Gordon, Teresa

Volltext

Use of the rVV10 Nonlocal Correlation Functional in the B97M‑V Density Functional: Defining B97M-rV and Related Functionals von Mardirossian, Narbe, Ruiz Pestana, Luis, Womack, James C, Skylaris, Chris-Kriton, Head-Gordon, Teresa, Head-Gordon, Martin

Volltext

Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests von MARDIROSSIAN, Narbe, PARKHILL, John A, HEAD-GORDON, Martin

Volltext

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy von Mardirossian, Narbe, Head-Gordon, Martin

Volltext

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package von Womack, James C., Mardirossian, Narbe, Head-Gordon, Martin, Skylaris, Chris-Kriton

Volltext

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better? von Witte, Jonathon, Mardirossian, Narbe, Neaton, Jeffrey B, Head-Gordon, Martin

Volltext

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package von Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Mardirossian, Narbe, White, Alec F., Coons, Marc P., Gan, Zhengting, Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Levine, Daniel S., Plasser, Felix, You, Zhi-Qiang, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Carreras, Abel, Chakraborty, Romit, Chien, Alan D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Diedenhofen, Michael, Do, Hainam, Fatehi, Shervin, Goldey, Matthew, Gulania, Sahil, Gunina, Anastasia O., Jász, Ádám, Kaduk, Benjamin, Khistyaev, Kirill, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kowalczyk, Tim, Kue, Karl, Kunitsa, Alexander, Lefrancois, Daniel, Lehtola, Susi, Li, Yi-Pei, Lin, Hung-Hsuan, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Manohar, Prashant, Markovich, Thomas, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Stefanie A., Mullinax, J. Wayne, Paul, Suranjan K., Pavošević, Fabijan, Proynov, Emil I., Rask, Alan E., Richard, Ryan M., Rob, Fazle, Scheele, Tarek, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Stein, Christopher J., Tao, Zhen, Tornai, Gábor J., Tsuchimochi, Takashi, Veccham, Srimukh Prasad, Wenzel, Jan, Witte, Jon, Yeganeh, Sina, Zech, Alexander, Zhang, Xing, Zhang, Yu, Coriani, Sonia, DePrince, A. Eugene, Dreuw, Andreas, Furlani, Thomas R., Jagau, Thomas-C., Jung, Yousung, Klamt, Andreas, Lambrecht, Daniel S., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Shao, Yihan, Slipchenko, Lyudmila V., Steele, Ryan P., Thom, Alex J. W., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Zimmerman, Paul M., Head-Gordon, Martin, Herbert, John M., Krylov, Anna I.

Volltext

Recent developments in the P y SCF program package von 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

Volltext

COATI: Multimodal Contrastive Pretraining for Representing and Traversing Chemical Space von Kaufman, Benjamin, Williams, Edward C., Underkoffler, Carl, Pederson, Ryan, Mardirossian, Narbe, Watson, Ian, Parkhill, John

Volltext