Publications

Andreas Heßelmann, Emmanuel Giner, Peter Reinhardt, Peter J. Knowles, Hans-Joachim Werner, and Julien Toulouse. A density-fitting implementation of the density-based basis-set correction method. Journal of computational chemistry, (45)15:1247-1253, Wiley-VCH, 2024. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30039 wos ubs_40066]

Tina Mathea, and Guntram Rauhut. Advances in vibrational configuration interaction theory : part 1: Efficient calculation of vibrational angular momentum terms. Journal of computational chemistry, (42)32:2321-2333, Wiley, 2021. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30039 wos ubs_40066]

Tina Mathea, Taras Petrenko, and Guntram Rauhut. Advances in vibrational configuration interaction theory : part 2: Fast screening of the correlation space. Journal of computational chemistry, (43)1:6-18, Wiley, 2022. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30039 wos ubs_40066]

Yannick Stöckl, Thomas Fellmeth, Florian Bauer, Bianca Wank, Wolfgang Frey, Birgit Claasen, Anna Zens, Andreas Köhn, and Sabine Laschat. Chasing Polycyclic Natural Products : 5/6/5- or 5/6/6-Carbotricyclic Scaffold Construction via Stereodivergent Diels-Alder Reaction of Chiral Hydrindanes and Their Boron Complexes. European journal of organic chemistry, (2022)26:e202101416, Wiley-VCH, 2022. [PUMA: ubs_20003 ubs_40058 ubs_40055 ubs_40066 ubs_40331 unibibliografie ubs_10003 oa ubs_30034 ubs_30038 ubs_30039 wos mult]

M. E. Fenstermacher, J. Abbate, S. Abe, T. Abrams, M. Adams, B. Adamson, N. Aiba, T. Akiyama, P. Aleynikov, E. Allen, S. Allen, H. Anand, J. Anderson, Y. Andrew, T. Andrews, D. Appelt, R. Arbon, N. Ashikawa, A. Ashourvan, M. Aslin, Y. Asnis, M. Austin, D. Ayala, J. Bak, I Bandyopadhyay, S. Banerjee, K. Barada, L. Bardoczi, J. Barr, E. Bass, D. Battaglia, A. Battey, W. Baumgartner, L. Baylor, J. Beckers, M. Beidler, E. Belli, J. Berkery, T. Bernard, N. Bertelli, M. Beurskens, R. Bielajew, S. Bilgili, B. Biswas, S. Blondel, J. Boedo, I Bogatu, R. Boivin, T. Bolzonella, M. Bongard, X. Bonnin, P. Bonoli, M. Bonotto, A. Bortolon, S. Bose, N. Bosviel, S. Bouwmans, M. Boyer, W. Boyes, L. Bradley, R. Brambila, D. Brennan, S. Bringuier, L. Brodsky, M. Brookman, J. Brooks, D. Brower, G. Brown, W. Brown, M. Burke, K. Burrell, K. Butler, R. Buttery, I Bykov, P. Byrne, A. Cacheris, K. Callahan, J. Callen, G. Campbell, J. Candy, J. Canik, P. Cano-Megias, N. Cao, L. Carayannopoulos, T. Carlstrom, W. Carrig, T. Carter, W. Cary, L. Casali, M. Cengher, G. Cespedes Paz, R. Chaban, V Chan, B. Chapman, I Char, A. Chattopadhyay, R. Chen, J. Chen, X. Chen, X. Chen, J. Chen, M. Chen, J. Chen, Z. Chen, M. Choi, W. Choi, G. Choi, L. Chousal, C. Chrobak, C. Chrystal, Y. Chung, R. Churchill, M. Cianciosa, J. Clark, M. Clement, S. Coda, A. Cole, C. Collins, W. Conlin, A. Cooper, J. Cordell, B. Coriton, T. Cote, J. Cothran, A. Creely, N. Crocker, C. Crowe, B. Crowley, T. Crowley, D. Cruz-Zabala, D. Cummings, M. Curie, D. Curreli, A. Dal Molin, B. Dannels, A. Dautt-Silva, K. Davda, G. De Tommasi, P. De Vries, G. Degrandchamp, J. Degrassie, D. Demers, S. Denk, S. Depasquale, E. Deshazer, A. Diallo, S. Diem, A. Dimits, R. Ding, S. Ding, W. Ding, T. Do, J. Doane, G. Dong, D. Donovan, J. Drake, W. Drews, J. Drobny, X. Du, H. Du, V Duarte, D. Dudt, C. Dunn, J. Duran, A. Dvorak, F. Effenberg, N. Eidietis, D. Elder, D. Eldon, R. Ellis, W. Elwasif, D. Ennis, K. Erickson, D. Ernst, M. Fasciana, D. Fedorov, E. Feibush, N. Ferraro, J. Ferreira, J. Ferron, P. Fimognari, D. Finkenthal, R. Fitzpatrick, P. Fox, W. Fox, L. Frassinetti, H. Frerichs, H. Frye, Y. Fu, K. Gage, J. Galdon Quiroga, A. Gallo, Q. Gao, A. Garcia, M. Garcia Munoz, D. Garnier, A. Garofalo, A. Gattuso, D. Geng, K. Gentle, D. Ghosh, L. Giacomelli, S. Gibson, E. Gilson, C. Giroud, F. Glass, A. Glasser, D. Glibert, P. Gohil, R. Gomez, S. Gomez, X. Gong, E. Gonzales, A. Goodman, Y. Gorelov, V Graber, R. Granetz, T. Gray, D. Green, C. Greenfield, M. Greenwald, B. Grierson, R. Groebner, W. Grosnickle, M. Groth, H. Grunloh, S. Gu, W. Guo, H. Guo, P. Gupta, J. Guterl, W. Guttenfelder, T. Guzman, S. Haar, R. Hager, S. Hahn, M. Halfmoon, T. Hall, K. Hallatschek, F. Halpern, G. Hammett, H. Han, E. Hansen, C. Hansen, M. Hansink, J. Hanson, M. Hanson, G. Hao, A. Harris, R. Harvey, S. Haskey, E. Hassan, A. Hassanein, D. Hatch, R. Hawryluk, W. Hayashi, W. Heidbrink, J. Herfindal, J. Hicok, D. Hill, E. Hinson, C. Holcomb, L. Holland, C. Holland, E. Hollmann, J. Hollocombe, A. Holm, I Holmes, K. Holtrop, M. Honda, R. Hong, R. Hood, A. Horton, L. Horvath, M. Hosokawa, S. Houshmandyar, N. Howard, E. Howell, D. Hoyt, W. Hu, Y. Hu, Q. Hu, J. Huang, Y. Huang, J. Hughes, T. Human, D. Humphreys, P. Huynh, A. Hyatt, C. Ibanez, L. Ibarra, R. Icasas, K. Ida, V Igochine, Y. In, S. Inoue, A. Isayama, O. Izacard, V Izzo, A. Jackson, G. Jacobsen, A. Jaervinen, A. Jalalvand, J. Janhunen, S. Jardin, H. Jarleblad, Y. Jeon, H. Ji, X. Jian, E. Joffrin, A. Johansen, C. Johnson, T. Johnson, C. Jones, I Joseph, D. Jubas, B. Junge, W. Kalb, R. Kalling, C. Kamath, J. Kang, D. Kaplan, A. Kaptanoglu, S. Kasdorf, J. Kates-Harbeck, P. Kazantzidis, A. Kellman, D. Kellman, C. Kessel, K. Khumthong, E. Kim, H. Kim, J. Kim, S. Kim, J. Kim, H. Kim, K. Kim, C. Kim, W. Kimura, M. King, J. King, J. Kinsey, A. Kirk, B. Kiyan, A. Kleiner, V Klevarova, R. Knapp, M. Knolker, W. Ko, T. Kobayashi, E. Koch, M. Kochan, B. Koel, M. Koepke, Andreas Köhn, R. Kolasinski, E. Kolemen, E. Kostadinova, M. Kostuk, G. Kramer, D. Kriete, L. Kripner, S. Kubota, J. Kulchar, K. Kwon, R. La Haye, F. Laggner, H. Lan, R. Lantsov, L. Lao, A. Lasa Esquisabel, C. Lasnier, C. Lau, B. Leard, J. Lee, R. Lee, M. Lee, M. Lee, Y. Lee, C. Lee, J. Lee, S. Lee, M. Lehnen, A. Leonard, E. Leppink, M. Lesher, J. Lestz, J. Leuer, N. Leuthold, X. Li, K. Li, E. Li, G. Li, L. Li, Z. Li, J. Li, Y. Li, Z. Lin, D. Lin, X. Liu, J. Liu, Y. Liu, T. Liu, Y. Liu, C. Liu, Z. Liu, C. Liu, D. Liu, A. Liu, D. Liu, A. Loarte-Prieto, L. Lodestro, N. Logan, J. Lohr, B. Lombardo, J. Lore, Q. Luan, T. Luce, T. Luda Di Cortemiglia, N. Luhmann, R. Lunsford, Z. Luo, A. Lvovskiy, B. Lyons, X. Ma, M. Madruga, B. Madsen, C. Maggi, K. Maheshwari, A. Mail, J. Mailloux, R. Maingi, M. Major, M. Makowski, R. Manchanda, C. Marini, A. Marinoni, A. Maris, T. Markovic, L. Marrelli, E. Martin, J. Mateja, G. Matsunaga, R. Maurizio, P. Mauzey, D. Mauzey, G. Mcardle, J. Mcclenaghan, K. Mccollam, C. Mcdevitt, K. Mckay, G. Mckee, A. Mclean, V Mehta, E. Meier, J. Menard, O. Meneghini, G. Merlo, S. Messer, W. Meyer, C. Michael, C. Michoski, P. Milne, G. Minet, A. Misleh, Y. Mitrishkin, C. Moeller, K. Montes, M. Morales, S. Mordijck, D. Moreau, S. Morosohk, P. Morris, L. Morton, A. Moser, R. Moyer, C. Moynihan, T. Mrazkova, D. Mueller, S. Munaretto, J. Munoz Burgos, C. Murphy, K. Murphy, C. Muscatello, C. Myers, A. Nagy, G. Nandipati, M. Navarro, F. Nave, G. Navratil, R. Nazikian, A. Neff, G. Neilson, T. Neiser, W. Neiswanger, D. Nelson, A. Nelson, F. Nespoli, R. Nguyen, L. Nguyen, X. Nguyen, J. Nichols, M. Nocente, S. Nogami, S. Noraky, N. Norausky, M. Nornberg, R. Nygren, T. Odstrcil, D. Ogas, T. Ogorman, S. Ohdachi, Y. Ohtani, M. Okabayashi, M. Okamoto, L. Olavson, E. Olofsson, M. Omullane, R. Oneill, D. Orlov, W. Orvis, T. Osborne, D. Pace, G. Paganini Canal, A. Pajares Martinez, L. Palacios, C. Pan, Q. Pan, R. Pandit, M. Pandya, A. Pankin, Y. Park, J. Park, J. Park, S. Parker, P. Parks, M. Parsons, B. Patel, C. Pawley, C. Paz-Soldan, W. Peebles, S. Pelton, R. Perillo, C. Petty, Y. Peysson, D. Pierce, A. Pigarov, L. Pigatto, D. Piglowski, S. Pinches, R. Pinsker, P. Piovesan, N. Piper, A. Pironti, R. Pitts, J. Pizzo, U. Plank, M. Podesta, E. Poli, F. Poli, D. Ponce, Z. Popovic, M. Porkolab, G. Porter, C. Powers, S. Powers, R. Prater, Q. Pratt, I Pusztai, J. Qian, X. Qin, O. Ra, T. Rafiq, T. Raines, R. Raman, J. Rauch, A. Raymond, C. Rea, M. Reich, A. Reiman, S. Reinhold, M. Reinke, R. Reksoatmodjo, Q. Ren, Y. Ren, J. Ren, M. Rensink, J. Renteria, T. Rhodes, J. Rice, R. Roberts, J. Robinson, P. Rodriguez Fernandez, T. Rognlien, A. Rosenthal, S. Rosiello, J. Rost, J. Roveto, W. Rowan, R. Rozenblat, J. Ruane, D. Rudakov, J. Ruiz Ruiz, R. Rupani, S. Saarelma, S. Sabbagh, J. Sachdev, J. Saenz, S. Saib, M. Salewski, A. Salmi, B. Sammuli, C. Samuell, A. Sandorfi, C. Sang, J. Sarff, O. Sauter, K. Schaubel, L. Schmitz, O. Schmitz, J. Schneider, P. Schroeder, K. Schultz, E. Schuster, J. Schwartz, F. Sciortino, F. Scotti, J. Scoville, A. Seltzman, S. Seol, I Sfiligoi, M. Shafer, S. Sharapov, H. Shen, Z. Sheng, T. Shepard, S. Shi, Y. Shibata, G. Shin, D. Shiraki, R. Shousha, H. Si, P. Simmerling, G. Sinclair, J. Sinha, P. Sinha, G. Sips, T. Sizyuk, C. Skinner, A. Sladkomedova, T. Slendebroek, J. Slief, R. Smirnov, J. Smith, S. Smith, D. Smith, J. Snipes, G. Snoep, A. Snyder, P. Snyder, E. Solano, W. Solomon, J. Song, A. Sontag, V Soukhanovskii, J. Spendlove, D. Spong, J. Squire, C. Srinivasan, W. Stacey, G. Staebler, L. Stagner, T. Stange, P. Stangeby, R. Stefan, R. Stemprok, D. Stephan, J. Stillerman, T. Stoltzfus-Dueck, W. Stonecipher, S. Storment, E. Strait, D. Su, L. Sugiyama, Y. Sun, P. Sun, Z. Sun, A. Sun, D. Sundstrom, C. Sung, J. Sungcoco, W. Suttrop, Y. Suzuki, T. Suzuki, A. Svyatkovskiy, C. Swee, R. Sweeney, C. Sweetnam, G. Szepesi, M. Takechi, T. Tala, K. Tanaka, X. Tang, S. Tang, Y. Tao, R. Tao, D. Taussig, T. Taylor, K. Teixeira, K. Teo, A. Theodorsen, D. Thomas, K. Thome, A. Thorman, A. Thornton, A. Ti, M. Tillack, N. Timchenko, R. Tinguely, R. Tompkins, J. Tooker, A. Torrezan De Sousa, G. Trevisan, S. Tripathi, A. Trujillo Ochoa, D. Truong, C. Tsui, F. Turco, A. Turnbull, M. Umansky, E. Unterberg, P. Vaezi, P. Vail, J. Valdez, W. Valkis, B. Van Compernolle, J. Van Galen, R. Van Kampen, M. Van Zeeland, G. Verdoolaege, N. Vianello, B. Victor, E. Viezzer, S. Vincena, M. Wade, F. Waelbroeck, J. Wai, T. Wakatsuki, M. Walker, G. Wallace, R. Waltz, W. Wampler, L. Wang, H. Wang, Y. Wang, H. Wang, Z. Wang, H. Wang, Z. Wang, Y. Wang, G. Wang, S. Ward, M. Watkins, J. Watkins, W. Wehner, Y. Wei, M. Weiland, D. Weisberg, A. Welander, A. White, R. White, S. Wiesen, R. Wilcox, T. Wilks, M. Willensdorfer, H. Wilson, A. Wingen, M. Wolde, M. Wolff, K. Woller, A. Wolz, H. Wong, S. Woodruff, M. Wu, Y. Wu, S. Wukitch, G. Wurden, W. Xiao, R. Xie, Z. Xing, X. Xu, C. Xu, G. Xu, Z. Yan, X. Yang, S. Yang, T. Yokoyama, R. Yoneda, M. Yoshida, K. You, T. Younkin, J. Yu, M. Yu, G. Yu, Q. Yuan, L. Zaidenberg, L. Zakharov, A. Zamengo, S. Zamperini, M. Zarnstorff, E. Zeger, K. Zeller, L. Zeng, M. Zerbini, L. Zhang, X. Zhang, R. Zhang, B. Zhang, J. Zhang, J. Zhang, L. Zhao, B. Zhao, Y. Zheng, L. Zheng, B. Zhu, J. Zhu, Y. Zhu, Y. Zhu, M. Zsutty, M. Zuin, and DIII-D Team. DIII-D research advancing the physics basis for optimizing the tokamak approach to fusion energy. Nuclear fusion, (62)4:042024, International Atomic Energy Agency, 2022. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30039 wos ubs_40066]

Peng Zhang, Mauro Perfetti, Michal Kern, Philipp P. Hallmen, Liviu Ungur, Samuel Lenz, Mark R. Ringenberg, Wolfgang Frey, Hermann Stoll, Guntram Rauhut, and Joris van Slageren. Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes. Chemical Science, (9)5:1221-1230, RSC, 2018. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30034 ubs_30039 ubs_40048 wos mult ubs_40066 ubs_30030]

Martin Tschöpe, Benjamin Schröder, Sebastian Erfort, and Guntram Rauhut. High-Level Rovibrational Calculations on Ketenimine. Frontiers in Chemistry : Astrochemistry, (8):623641, Frontiers Media S.A., 2021. [PUMA: unibibliografie ubs_10003 oa ubs_20003 f2020 ubs_30039 oafonds ubs_40066 uni]

Anna Zens, Florian Bauer, Benedikt Kolb, Fabian Mannchen, Philipp Seubert, Robert Forschner, Kim S. Flaig, Andreas Köhn, Doris Kunz, and Sabine Laschat. Ni(NHC) Catalyzed Rearrangement of 1-Acyl-2-vinylcyclopropanes : Tackling a Mechanistic Puzzle by Combined Experimental and Computational Studies. European Journal of Organic Chemistry, (2019)36:6285-6295, Wiley-VCH Verl., 2019. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30034 ubs_30039 ubs_40058 wos mult ubs_40066]

Rafael Escribano, Pedro C. Gomez, Belen Mate, Germán Molpeceres de Diego, and Emilio Artacho. Prediction of the Near-IR Spectra of Ices by Ab Initio Molecular Dynamics. Physical Chemistry Chemical Physics, (21)18:9433-9440, Royal Society of Chemistry, 2019. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30039 wos ubs_40066]

Martin Tschöpe, and Guntram Rauhut. Spectroscopic Characterization of Diazophosphane : A Candidate for Astrophysical Observations. The astrophysical journal, (949)1:1-9, Institute of Physics Publ., 2023. [PUMA: f2023 unibibliografie ubs_10003 oa ubs_20003 ubs_30039 oafonds ubs_40066 gold]

Satoshi Nishimoto, Vamshi M. Katukuri, Viktor Yushankhai, Hermann Stoll, Ulrich K. Rößler, Liviu Hozoi, Ioannis Rousochatzakis, and Jeroen van den Brink. Strongly frustrated triangular spin lattice emerging from triplet dimer formation in honeycomb Li2IrO3. Nature communications, (7):10273, Nature Publishing Group, 2016. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30039 wos ubs_40066]

Dariusz Kędziera, Guntram Rauhut, and Attila G. Császár. Structure, energetics, and spectroscopy of the chromophores of HHe +n, H2He +n, and He +n clusters and their deuterated isotopologues. Physical chemistry, chemical physics, (24)20:12176-12195, Royal Society of Chemistry, 2022. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30039 wos ubs_40066]

William P. Clark, Andreas Köhn, and Rainer Niewa. The Quasi-Binary Acetonitriletriide Sr3C2N2. Angewandte Chemie, (59)1:339-342, Wiley-VCH, 2019. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30039 ubs_40047 wos mult ubs_40066 ubs_30030]

Zhen-Ling Wang, Han-Shi Hu, László von Szentpály, Hermann Stoll, Stephan Fritzsche, Pekka Pyykkö, W. H. Eugen Schwarz, and Jun Li. Understanding the Uniqueness of 2p Elements in Periodic Tables. Chemistry - a European journal, (26)67:15558-15564, Wiley, 2020. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30039 wos ubs_40066]