Coupled-cluster techniques for computational chemistry: The CFOUR program package

by Matthews, Devin A., Cheng, Lan, Harding, Michael E., Lipparini, Filippo, Stopkowicz, Stella, Jagau, Thomas-C., Szalay, Péter G., Gauss, Jürgen, Stanton, John F.
Published in The Journal of chemical physics

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

by Mardirossian, Narbe, Head-Gordon, Martin
Published in The Journal of chemical physics

Role of Electrical Charges on the Adsorption of Hydrogen: Something Old, Something New

by da Silva, G C Q, Simon, J M, Marcos Salazar, J.
Published in The Journal of chemical physics

An accurate and transferable machine learning potential for carbon

by Rowe, Patrick, Deringer, Volker L., Gasparotto, Piero, Csányi, Gábor, Michaelides, Angelos
Published in The Journal of chemical physics

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CC...

by Guo, Yang, Riplinger, Christoph, Becker, Ute, Liakos, Dimitrios G., Minenkov, Yury, Cavallo, Luigi, Neese, Frank
Published in The Journal of chemical physics

B97-3c: A revised low-cost variant of the B97-D density functional method

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

The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

by Baiardi, Alberto, Reiher, Markus
Published in The Journal of chemical physics

Perspective: How good is DFT for water?

by Gillan, Michael J., Alfè, Dario, Michaelides, Angelos
Published in The Journal of chemical physics

Reproducibility of cavity-enhanced chemical reaction rates in the vibrational strong coupling regime

by Imperatore, Mario V., Asbury, John B., Giebink, Noel C.
Published in The Journal of chemical physics

Insight into the photocatalytic and photothermal effect in plasmon-enhanced water oxidation property of AuTNP@MnOx core-shell nanoconstruct

by Paital, Diptiranjan, Bansal, Tarun, Kaushik, Tannu, Joshi, Gayatri, Sett, Soumyadip, Khatua, Saumyakanti
Published in The Journal of chemical physics

Enhanced sampling in molecular dynamics

by Yang, Yi Isaac, Shao, Qiang, Zhang, Jun, Yang, Lijiang, Gao, Yi Qin
Published in The Journal of chemical physics

Perspective: Dissipative particle dynamics

by Español, Pep, Warren, Patrick B.
Published in The Journal of chemical physics

Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithm

by Artrith, Nongnuch, Urban, Alexander, Ceder, Gerbrand
Published in The Journal of chemical physics

Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity

by Huang, Bing, von Lilienfeld, O. Anatole
Published in The Journal of chemical physics

Recursive evaluation and iterative contraction of N-body equivariant features

by Nigam, Jigyasa, Pozdnyakov, Sergey, Ceriotti, Michele
Published in The Journal of chemical physics

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

by Balasubramani, Sree Ganesh, Chen, Guo P., Coriani, Sonia, Diedenhofen, Michael, Frank, Marius S., Franzke, Yannick J., Furche, Filipp, Grotjahn, Robin, Harding, Michael E., Hättig, Christof, Hellweg, Arnim, Helmich-Paris, Benjamin, Holzer, Christof, Huniar, Uwe, Kaupp, Martin, Marefat Khah, Alireza, Karbalaei Khani, Sarah, Müller, Thomas, Mack, Fabian, Nguyen, Brian D., Parker, Shane M., Perlt, Eva, Rappoport, Dmitrij, Reiter, Kevin, Roy, Saswata, Rückert, Matthias, Schmitz, Gunnar, Sierka, Marek, Tapavicza, Enrico, Tew, David P., van Wüllen, Christoph, Voora, Vamsee K., Weigend, Florian, Wodyński, Artur, Yu, Jason M.
Published in The Journal of chemical physics

Optical properties of charged excitons in two-dimensional semiconductors

by Glazov, M. M.
Published in The Journal of chemical physics

Response to “Comment on ‘Third order susceptibilities in supercooled liquids and the “box model” theory versus experiments’” [J. Chem. Phys. 140, 247101 (2014)]

by Pick, R. M.
Published in The Journal of chemical physics

Eliminating the T g-confinement and fragility-confinement effects in poly(4-methylstyrene) films by incorporation of 3 mol % 2-ethylheyxl acrylate comonomer

by Serna, Sergio, Wang, Tong, Torkelson, John M.
Published in The Journal of chemical physics

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

by 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.
Published in The Journal of chemical physics