Multi-scale entropic depletion phenomena in polymer liquids

by Banerjee, Debapriya, Schweizer, Kenneth S.
Published in The Journal of chemical physics

Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules

by Berland, Kristian, Jiao, Yang, Lee, Jung-Hoon, Rangel, Tonatiuh, Neaton, Jeffrey B., Hyldgaard, Per
Published in The Journal of chemical physics

Heterogeneous patterns on block copolymer thin film via solvent annealing: Effect on protein adsorption

by Shen, Lei, Zhu, Jintao, Liang, Haojun
Published in The Journal of chemical physics

Simple DFT model of clusters embedded in rare gas matrix: trapping sites and spectroscopic properties of Na embedded in Ar

by Gervais, B, Giglio, E, Jacquet, E, Ipatov, A, Reinhard, P-G, Suraud, E
Published in The Journal of chemical physics

Erratum: “Modeling the amide I bands of small peptides” [J. Chem. Phys. 125, 044312 (2006)]

by Jansen, Thomas la Cour, Dijkstra, Arend G., Watson, Tim M., Hirst, Jonathan D., Knoester, Jasper
Published in The Journal of chemical physics

Machine learning software to learn negligible elements of the Hamiltonian matrix

by Qu, Chen, Houston, Paul L., Yu, Qi, Pandey, Priyanka, Conte, Riccardo, Nandi, Apurba, Bowman, Joel M.
Published in Artificial intelligence chemistry

Erratum: “Nonequilibrium umbrella sampling in spaces of many order parameters” [J. Chem. Phys. 130, 074104 (2009)]

by Dickson, Alex, Warmflash, Aryeh, Dinner, Aaron R.
Published in The Journal of chemical physics

Connections between variation principles at the interface of wave-function and density-functional theories

by Irons, Tom J. P., Furness, James W., Ryley, Matthew S., Zemen, Jan, Helgaker, Trygve, Teale, Andrew M.
Published in The Journal of chemical physics

Monte Carlo simulations of homogeneous nucleation and particle growth in the presence of background particles

by Kotalczyk, Gregor, SkenderoviĆ, Ivan, Kruis, Frank Einar
Published in Tellus. Series B, Chemical and physical meteorology

S iesta : Recent developments and applications

by García, Alberto, Papior, Nick, Akhtar, Arsalan, Artacho, Emilio, Blum, Volker, Bosoni, Emanuele, Brandimarte, Pedro, Brandbyge, Mads, Cerdá, J. I., Corsetti, Fabiano, Cuadrado, Ramón, Dikan, Vladimir, Ferrer, Jaime, Gale, Julian, García-Fernández, Pablo, García-Suárez, V. M., García, Sandra, Huhs, Georg, Illera, Sergio, Korytár, Richard, Koval, Peter, Lebedeva, Irina, Lin, Lin, López-Tarifa, Pablo, Mayo, Sara G., Mohr, Stephan, Ordejón, Pablo, Postnikov, Andrei, Pouillon, Yann, Pruneda, Miguel, Robles, Roberto, Sánchez-Portal, Daniel, Soler, Jose M., Ullah, Rafi, Yu, Victor Wen-zhe, Junquera, Javier
Published in The Journal of chemical physics

Kinematic rotations for four-centre reactions: mapping tetra-atomic potential energy surfaces on the kinetic sphere

by AQUILANTI, VINCENZO, BONNET, LAURENT, CAVALLI, SIMONETTA
Published in Molecular physics

The ORCA quantum chemistry program package

by Neese, Frank, Wennmohs, Frank, Becker, Ute, Riplinger, Christoph
Published in The Journal of chemical physics

SchNet – A deep learning architecture for molecules and materials

by Schütt, K. T., Sauceda, H. E., Kindermans, P.-J., Tkatchenko, A., Müller, K.-R.
Published in The Journal of chemical physics

OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features

by Qiao, Zhuoran, Welborn, Matthew, Anandkumar, Animashree, Manby, Frederick R., Miller, Thomas F.
Published in The Journal of chemical physics

Quantum ESPRESSO toward the exascale

by Giannozzi, Paolo, Baseggio, Oscar, Bonfà, Pietro, Brunato, Davide, Car, Roberto, Carnimeo, Ivan, Cavazzoni, Carlo, de Gironcoli, Stefano, Delugas, Pietro, Ferrari Ruffino, Fabrizio, Ferretti, Andrea, Marzari, Nicola, Timrov, Iurii, Urru, Andrea, Baroni, Stefano
Published in The Journal of chemical physics

Alchemical and structural distribution based representation for universal quantum machine learning

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

WIEN2k: An APW+lo program for calculating the properties of solids

by Blaha, Peter, Schwarz, Karlheinz, Tran, Fabien, Laskowski, Robert, Madsen, Georg K. H., Marks, Laurence D.
Published in The Journal of chemical physics

Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics

by Wehmeyer, Christoph, Noé, Frank
Published in The Journal of chemical physics

Recent developments in the P y SCF 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

Reweighted autoencoded variational Bayes for enhanced sampling (RAVE)

by Ribeiro, João Marcelo Lamim, Bravo, Pablo, Wang, Yihang, Tiwary, Pratyush
Published in The Journal of chemical physics