Analytic Continuation of Classical Mechanics for Classically Forbidden Collision Processes

Miller, William H. ; George, Thomas F.

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

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.

United States: American Institute of Physics

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Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

Marsalek, Ondrej ; Markland, Thomas E.

United States: American Institute of Physics

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Reversible to irreversible transitions for cyclically driven particles on periodic obstacle arrays

Reichhardt, Charles ; Reichhardt, Cynthia Jane Olson

United States: American Institute of Physics (AIP)

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

Matthews, Devin A. ; Cheng, Lan ; Harding, Michael E. ; Lipparini, Filippo ; Stopkowicz, Stella ; Jagau, Thomas-C. ; Szalay, Péter G. ; Gauss, Jürgen ; Stanton, John F.

Melville: American Institute of Physics

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NWChem: Past, present, and future

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.

United States: American Institute of Physics

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Perspective: Thermal and thermoelectric transport in molecular junctions

Cui, Longji ; Miao, Ruijiao ; Jiang, Chang ; Meyhofer, Edgar ; Reddy, Pramod

United States: American Institute of Physics (AIP)

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On the molecular correlations that result in field-dependent conductivities in electrolyte solutions

Lesnicki, Dominika ; Gao, Chloe Y. ; Limmer, David T. ; Rotenberg, Benjamin

United States: American Institute of Physics (AIP)

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A symmetrical quasi-classical windowing model for the molecular dynamics treatment of non-adiabatic processes involving many electronic states

Cotton, Stephen J. ; Miller, William H.

United States: American Institute of Physics (AIP)

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Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

Riplinger, Christoph ; Pinski, Peter ; Becker, Ute ; Valeev, Edward F ; Neese, Frank

United States: American Institute of Physics

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