ab initio

Academic Journals

1. Mar\'\ia Pilar de Lara-Castells, Andreas W. Hauser, José M. Ramallo-López, David Buceta, Lisandro J. Giovanetti, M. Arturo López-Quintela, Félix G. Requejo. Increasing the optical response of TiO 2 and extending it into the visible region through surface activation with highly stable Cu 5 clusters. Journal of Materials Chemistry A, 7(13):7489-7500, 2019. download download
2. Johann V. Pototschnig, Ralf Meyer, Andreas W. Hauser, Wolfgang E. Ernst. Vibronic transitions in the alkali-metal (Li, Na, K, Rb) - alkaline-earth-metal (Ca, Sr) series: A systematic analysis of de-excitation mechanisms based on the graphical mapping of Frank-Condon integrals. Physical Review A, 95(2), 2017. download download
3. Andreas W. Hauser, Paul R. Horn, Martin Head-Gordon, Alexis T. Bell. A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction. Physical Chemistry Chemical Physics, 18(16):10906-10917, 2016. download download
4. Johann V. Pototschnig, Andreas W. Hauser, Wolfgang E. Ernst. Electric dipole moments and chemical bonding of diatomic alkali-alkaline earth molecules. Physical Chemistry Chemical Physics, 18(8):5964-5973, 2016. download download
5. Andreas W. Hauser, Johann V. Pototschnig, Wolfgang E. Ernst. A classic case of Jahn-Teller effect theory revisited: Ab initio simulation of hyperfine coupling and pseudorotational tunneling in the 12E′ state of Na3. Chemical Physics, 460:2-13, 2015. download download
6. Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T.B. Gilbert, Michael Wormit, Joerg Kussmann, Adrian W. Lange, Andrew Behn, Jia Deng, Xintian Feng, Debashree Ghosh, Matthew Goldey, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Rustam Z. Khaliullin, Tomasz Ku\'s, Arie Landau, Jie Liu, Emil I. Proynov, Young Min Rhee, Ryan M. Richard, Mary A. Rohrdanz, Ryan P. Steele, Eric J. Sundstrom, H. Lee Woodcock III, Paul M. Zimmerman, Dmitry Zuev, Ben Albrecht, Ethan Alguire, Brian Austin, Gregory J. O. Beran, Yves A. Bernard, Eric Berquist, Kai Brandhorst, Ksenia B. Bravaya, Shawn T. Brown, David Casanova, Chun-Min Chang, Yunqing Chen, Siu Hung Chien, Kristina D. Closser, Deborah L. Crittenden, Michael Diedenhofen, Robert A. DiStasio Jr, Hainam Do, Anthony D. Dutoi, Richard G. Edgar, Shervin Fatehi, Laszlo Fusti-Molnar, An Ghysels, Anna Golubeva-Zadorozhnaya, Joseph Gomes, Magnus W.D. Hanson-Heine, Philipp H.P. Harbach, Andreas W. Hauser, Edward G. Hohenstein, Zachary C. Holden, Thomas-C. Jagau, Hyunjun Ji, Benjamin Kaduk, Kirill Khistyaev, Jaehoon Kim, Jihan Kim, Rollin A. King, Phil Klunzinger, Dmytro Kosenkov, Tim Kowalczyk, Caroline M. Krauter, Ka Un Lao, Adèle D. Laurent, Keith V. Lawler, Sergey V. Levchenko, Ching Yeh Lin, Fenglai Liu, Ester Livshits, Rohini C. Lochan, Arne Luenser, Prashant Manohar, Samuel F. Manzer, Shan-Ping Mao, Narbe Mardirossian, Aleksandr V. Marenich, Simon A. Maurer, Nicholas J. Mayhall, Eric Neuscamman, C. Melania Oana, Roberto Olivares-Amaya, Darragh P. O'Neill, John A. Parkhill, Trilisa M. Perrine, Roberto Peverati, Alexander Prociuk, Dirk R. Rehn, Edina Rosta, Nicholas J. Russ, Shaama M. Sharada, Sandeep Sharma, David W. Small, Alexander Sodt, Tamar Stein, David Stück, Yu-Chuan Su, Alex J.W. Thom, Takashi Tsuchimochi, Vitalii Vanovschi, Leslie Vogt, Oleg Vydrov, Tao Wang, Mark A. Watson, Jan Wenzel, Alec White, Christopher F. Williams, Jun Yang, Sina Yeganeh, Shane R. Yost, Zhi-Qiang You, Igor Ying Zhang, Xing Zhang, Yan Zhao, Bernard R. Brooks, Garnet K.L. Chan, Daniel M. Chipman, Christopher J. Cramer, William A. Goddard III, Mark S. Gordon, Warren J. Hehre, Andreas Klamt, Henry F. Schaefer III, Michael W. Schmidt, C. David Sherrill, Donald G. Truhlar, Arieh Warshel, Xin Xu, Al\'an Aspuru-Guzik, Roi Baer, Alexis T. Bell, Nicholas A. Besley, Jeng-Da Chai, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, Steven R. Gwaltney, Chao-Ping Hsu, Yousung Jung, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Christian Ochsenfeld, Vitaly A. Rassolov, Lyudmila V. Slipchenko, Joseph E. Subotnik, Troy Van Voorhis, John M. Herbert, Anna I. Krylov, Peter M.W. Gill, Martin Head-Gordon. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Molecular Physics, 113(2):184-215, 2014. download download
7. Johann V. Pototschnig, Martin Ratschek, Andreas W. Hauser, Wolfgang E. Ernst. An ab initio study of the CrHe diatomic molecule: the effect of van der Waals distortion on a highly magnetic multi-electron system. Physical Chemistry Chemical Physics, 16(20):9469-9478, 2014. download download
8. Andreas W. Hauser, Thomas Gruber, Michael Filatov, Wolfgang E. Ernst. Shifts in the ESR Spectra of Alkali�Metal Atoms (Li, Na, K, Rb) on Helium Nanodroplets. ChemPhysChem, 14(4):716-722, 2012. download download
9. Andreas W. Hauser, Peter Schwerdtfeger. Methane-selective nanoporous graphene membranes for gas purification. Physical Chemistry Chemical Physics, 14(38):13292-13298, 2012. download download
10. Andreas W. Hauser, Peter Schwerdtfeger. Nanoporous Graphene Membranes for Efficient 3He/4He Separation. The Journal of Physical Chemistry Letters, 3(2):209-213, 2012. download download
11. Andreas W. Hauser, Joshua Schrier, Peter Schwerdtfeger. Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation. The Journal of Physical Chemistry C, 116(19):10819-10827, 2012. download download
12. K. Beloy, A. W. Hauser, A. Borschevsky, V. V. Flambaum, P. Schwerdtfeger. Effect of α variation on the vibrational spectrum of Sr2. Physical Review A, 84(6), 2011. download download
13. Andreas W. Hauser, Wolfgang E. Ernst. Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. Part I. Vibronic spectra simulations based on ab initio calculations. Physical Chemistry Chemical Physics, 13(42):18762-18768, 2011. download download
14. K. Beloy, M. G. Kozlov, A. Borschevsky, A. W. Hauser, V. V. Flambaum, P. Schwerdtfeger. Rotational spectrum of the molecular ion NH+ as a probe for α and me/mp variation. Physical Review A, 83(6), 2011. download download
15. Andreas W. Hauser, Carlo Callegari, Pavel Sold\'an, Wolfgang E. Ernst. A Jahn-Teller analysis of K3 and Rb3 in the electronic states 12E′ and 12E″. Chemical Physics, 375(1):73-84, 2010. download
16. Andreas W. Hauser, Gerald Auböck, Carlo Callegari, Wolfgang E. Ernst. Relativistic Jahn-Teller effects in the quartet states of K3 and Rb3: A vibronic analysis of the 2 E4′â†�1 A42′ electronic transitions based on ab initio calculations. The Journal of Chemical Physics, 132(16), 2010. download download
17. Andreas W. Hauser, Carlo Callegari, Pavel Sold\'an, Wolfgang E. Ernst. On the doublet states of the potassium trimer. The Journal of Chemical Physics, 129(4), 2008. download download
18. Johann Nagl, Andreas W. Hauser, Gerald Auböck, Carlo Callegari, Wolfgang E. Ernst. Optical Spectroscopy of Potassium-Doped Argon Clusters. Experiments and Quantum-Chemistry Calculations †. The Journal of Physical Chemistry A, 111(49):12386-12397, 2007. download download

Book Chapters

1. Andreas W Hauser, Gerald Auböck, Wolfgang E Ernst. Jahn-Teller Effect and Spin-Orbit Coupling in Heavy Alkali Trimers. In Vibronic Interactions and the Jahn-Teller Effect, pp. 301-316, Springer Netherlands, Dordrecht, 2011.
2. Andreas W. Hauser, Carlo Callegari, Wolfgang E. Ernst. Advances in the Theory of Atomic and Molecular Systems, Dynamics, Spectroscopy, Clusters, and Nanostructures. In Advances in the Theory of Atomic and Molecular Systems, pp. 201-215, Progress in Theoretical Chemistry and Physics, Springer Netherlands, Dordrecht, 2010. download download

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