Publications

Bo Lu, Xin Shao, Xin Jiang, Lina Wang, Junfei Xue, Guntram Rauhut, Gengwen Tan, Wei Fang, and Xiaoqing Zeng. Diazophosphane HPN2. Journal of the American Chemical Society, (144)48:21853-21857, American Chemical Society, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Dennis F. Dinu, Martin Tschöpe, Benjamin Schröder, Klaus R. Liedl, and Guntram Rauhut. Determination of spectroscopic constants from rovibrational configuration interaction calculations. The journal of chemical physics, (157)15:154107, American Institute of Physics, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Jan Schnabel, Lan Cheng, and Andreas Köhn. High-accuracy Rb2+ interaction potentials based on coupled-cluster calculations. Physical review. A, Atomic, molecular and optical physics, (106)3:032804, American Physical Society, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Fabien Pascale, Klaus Doll, Francesco Silvio Gentile, and Roberto Dovesi. How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds. Journal of computational chemistry, (44)2:65-75, Wiley, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Andreas Köhn, and Jeppe Olsen. Capabilities and limits of the unitary coupled-cluster approach with generalized two-body cluster operators. The journal of chemical physics, (157)12:124110, American Institute of Physics, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Bifeng Zhu, Junjie Jiang, Bo Lu, Xiaolong Li, Xin Jiang, Guntram Rauhut, and Xiaoqing Zeng. Phosphenic isocyanate (O2PNCO) : gas-phase generation, characterization, and photodecomposition reactions. Chemical communications, (58)76:10703-10706, Royal Society of Chemistry, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Tina Mathea, Bo Lu, Xiaoqing Zeng, Benjamin Schröder, and Guntram Rauhut. A combined computational and experimental study on the vibrational structure of ethynyl isothiocyanate, HCCNCS, a molecule with a Champagne bottle potential. Journal of molecular spectroscopy, (386)April:111626, Academic Press, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Sebastian Erfort, Martin Tschöpe, and Guntram Rauhut. Efficient and automated quantum chemical calculation of rovibrational nonresonant Raman spectra. The journal of chemical physics, (156)12:124102, American Institute of Physics, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

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: oa ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Benjamin Schröder, and Guntram Rauhut. Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI). The journal of chemical physics, (156)17:174103, American Institute of Physics, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

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: oa ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Shuangying Ma, Wenlan Liu, and Andreas Köhn. Adsorption Geometries and Electronic Properties of a Dipolar Phosphonate-Based Monolayer on the NiO Surface. The journal of physical chemistry. C, Nanomaterials and interfaces, (126)12:5793-5804, American Chemical Society, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

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: mult oa ubs_10003 ubs_20003 ubs_30034 ubs_30038 ubs_30039 ubs_40055 ubs_40058 ubs_40066 ubs_40331 unibibliografie wos]

Alexander Waigum, Joshua A. Black, and Andreas Köhn. A generalized hybrid scheme for multireference methods. The journal of chemical physics, (155)20:204106, American Institute of Physics, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Jan Schnabel, Lan Cheng, and Andreas Köhn. Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb2+. The journal of chemical physics, (155)12:124101, American Institute of Physics, 2021. [PUMA: mult ubs_10003 ubs_10021 ubs_20003 ubs_20018 ubs_30039 ubs_30163 ubs_40066 unibibliografie wos]

Viktor Zaverkin, Julia Netz, Fabian Zills, Andreas Köhn, and Johannes Kästner. Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments. Journal of chemical theory and computation, (18)1:1-12, American Chemical Society, 2021. [PUMA: mult ubs_10003 ubs_10008 ubs_20003 ubs_20014 ubs_30039 ubs_30136 ubs_40065 ubs_40066 ubs_40216 unibibliografie wos]

Julia Netz, Alexander O. Mitrushchenkov, and Andreas Köhn. On the Accuracy of Mean-Field Spin-Orbit Operators for 3d Transition-Metal Systems. Journal of chemical theory and computation, (17)9:5530-5537, American Chemical Society, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

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: oa ubs_10003 ubs_20003 ubs_30039 ubs_40066 wos unibibliografie]

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: oa ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Weiyu Qian, Bo Lu, Gengwen Tan, Guntram Rauhut, Hansjörg Grützmacher, and Xiaoqing Zeng. Vibrational spectrum and photochemistry of phosphaketene HPCO. Physical chemistry, chemical physics, (23)35:19237-19243, Royal Society of Chemistry, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]