Publications

Sebastian Erfort, Martin Tschöpe, Guntram Rauhut, Xiaoqing Zeng, and David P. Tew. Ab initio calculation of rovibrational states for non-degenerate double-well potentials : cis-trans isomerization of HOPO. The Journal of Chemical Physics, (152)17:174306, AIP Publishing, 2020. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Sebastian Erfort, Martin Tschöpe, and Guntram Rauhut. Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules. The Journal of Chemical Physics, (152)24:244104, AIP Publishing, 2020. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Weiyu Qian, Xianxu Chu, Chao Song, Zhuang Wu, Mengqi Jiao, Hanwen Liu, Bin Zou, Guntram Rauhut, David P. Tew, Lina Wang, and Xiaoqing Zeng. Hydrogen-Atom Tunneling in Metaphosphorous Acid. Chemistry : a European Journal, (26)37:8205-8209, Wiley, 2020. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Xianxu Chu, Weiyu Qian, Bo Lu, Lina Wang, Jie Qin, Jun Li, Guntram Rauhut, Tarek Trabelsi, Joseph S. Francisco, and Xiaoqing Zeng. The Triplet Hydroxyl Radical Complex of Phosphorus Monoxide. Angewandte Chemie. International edition, (59)49:21949-21953, Wiley, 2020. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

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: oa ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Jan Schnabel, Tobias Kampschulte, Simon Rupp, Johannes Hecker Denschlag, and Andreas Köhn. Towards photoassociation processes of ultracold rubidium trimers. Physical review. A, Atomic, molecular, and optical physics, (103)2:022820, American Physical Society, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Tina Mathea, Taras Petrenko, and Guntram Rauhut. VCI Calculations Based on Canonical and Localized Normal Coordinates for Non-Abelian Molecules : Accurate Assignment of the Vibrational Overtones of Allene. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, (125)4:990-998, ACS Publications, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Benjamin Schröder, and Guntram Rauhut. Incremental vibrational configuration interaction theory, iVCI : Implementation and benchmark calculations. The journal of chemical physics, (154)12:124114, AIP Publishing, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 wos unibibliografie]

Guntram Rauhut, and Peter Schwerdtfeger. Parity-violation effects in the vibrational spectra of CHFClBr and CDFClBr. Physical review. A, Atomic, molecular, and optical physics, (103)4:042819, American Institute of Physics, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Bo Lu, Zhuang Wu, Lina Wang, Bifeng Zhu, Guntram Rauhut, and Xiaoqing Zeng. The simplest alkynyl thiocyanate HCCSCN and its isomers. Chemical communications, (57)27:3343-3346, Royal Society of Chemistry, 2021. [PUMA: 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]

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]

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]

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]

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]

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]

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]

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]

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]

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]

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]

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]

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]

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]

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]

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]

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]

Andreas Heßelmann, Hans-Joachim Werner, and Peter J. Knowles. Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes. Journal of chemical physics, (157)23:234106, American Institute of Physics, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Martin Tschöpe, and Guntram Rauhut. Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations. Journal of chemical physics, (157)23:234105, American Institute of Physics, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

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 gold oa oafonds ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie]

Benjamin Schröder, and Guntram Rauhut. Vibrational Configuration Interaction Theory. In Joel M. Bowman (Eds.), Vibrational Dynamics of Molecules, 1-40, World Scientific Publishing, Singapore, 2022. [PUMA: sent ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie]

Bo Lu, Lina Wang, Xin Jiang, Guntram Rauhut, and Xiaoqing Zeng. Spectroscopic Identification of Diphosphene HPPH and Isomeric Diphosphinyldene PPH2. Angewandte Chemie. International edition, (62)10:e202217353, Wiley-VCH, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Viktor Zaverkin, David Holzmüller, Luca Bonfirraro, and Johannes Kästner. Transfer learning for chemically accurate interatomic neural network potentials. Physical chemistry, chemical physics, (25)7:5383-5396, Royal Society of Chemistry, 2023. [PUMA: mult ubs_10003 ubs_10008 ubs_20003 ubs_20013 ubs_30039 ubs_30126 ubs_40065 ubs_40066 unibibliografie wos]

Fabien Pascale, Neveen I. Atallah, Khaled E. El-Kelany, Klaus Doll, and Roberto Dovesi. The role of the A monovalent cation in the AVF(3) perovskite series : A quantum mechanical investigation. Physical chemistry, chemical physics, (25)18:12961-12973, Royal Society of Chemistry, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Junjie Jiang, Bo Lu, Bifeng Zhu, Xiaolong Li, Guntram Rauhut, and Xiaoqing Zeng. Hydrogen-Bonded pi Complexes between Phosphaethyne and Hydrogen Chloride. The journal of physical chemistry letters, (14)18:4327-4333, American Chemical Society, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Moritz Schneider, Daniel Born, Johannes Kästner, and Guntram Rauhut. Positioning of grid points for spanning potential energy surfaces : How much effort is really needed?. The journal of chemical physics, (158)14:144118, American Institute of Physics, 2023. [PUMA: mult ubs_10003 ubs_20003 ubs_30039 ubs_40065 ubs_40066 unibibliografie wos]

Joshua A. Black, Alexander Waigum, Robert G. Adam, K. R. Shamasundar, and Andreas Köhn. Toward an efficient implementation of internally contracted coupled-cluster methods. The journal of chemical physics, (158)13:134801, American Institute of Physics, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Martin Tschöpe, and Guntram Rauhut. A theoretical study of propynal under interstellar conditions and beyond, covering low-frequency infrared spectra, spectroscopic constants, and hot bands. Monthly notices of the Royal Astronomical Society, (520)3:3345-3354, Oxford University Press, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

K. Nehdi, T. Larbi, R. Masri, B. Souissi, Klaus Doll, and M. Amlouk. Beryllium nitride (Be3N2) graphene like monolayer and zigzag single walled nanotubes : A DFT exploration of their structural and vibrational properties. The European physical journal. Plus, (138)7:631, Springer, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Subhasish Das, Martin Tschöpe, and Guntram Rauhut. Thioformyl cyanide, HC(S)CN, revisited : accurate rovibrational simulations for a molecule observed in interstellar clouds. Molecular physics, e2262059, Taylor & Francis, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Bifeng Zhu, Yanlin Song, Jun Zhu, Guntram Rauhut, Junjie Jiang, and Xiaoqing Zeng. FP(μ-N)2S: A Sulfur-Pnictogen Four-Membered Ring with 6π Electrons. Chemistry - a European journal, (29)45:e202300251, Wiley-VCH, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

John de Vos, Benjamin Schröder, and Guntram Rauhut. Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue. Spectrochimica acta. A, Molecular and biomolecular spectroscopy, (302):123083, Elsevier, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

B. Souissi, T. Larbi, R. Masri, A. Hajjaji, Klaus Doll, and M. Amlouk. Accurate density functional theory prediction of low-dimensional yttrium nitride : From 2D hexagonal and square monolayers to 1D zizag single walled nanotubes. Spectrochimica acta part a-molecular and biomolecular spectroscopy, (304):123434, Elsevier, 2024. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Moritz Schneider, and Guntram Rauhut. Quantum chemical rovibrational analysis of aminoborane and its isotopologues. Journal of computational chemistry, (44)3:298-306, Wiley, 2022. [PUMA: sent ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie]

Rimel Masri, Tarek Larbi, Kamel Nehdi, Klaus Doll, and Mosbah Amlouk. DFT studies on structural stability, vibrational and linear and nonlinear optical properties of low-dimensional zinc sulfide : from the 3D bulk to the 2D monolayer and the 1D zigzag single-walled nanotubes. Physica scripta, (98)12:125919, The Royal Swedish Academy of Sciences, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

F. Pascale, S. Gueddida, Klaus Doll, and R. Dovesi. Band gap, Jahn-Teller deformation, octahedra rotationin transition metal perovskites LaTiO3. Journal of computational chemistry, (45)10:683-694, Wiley-VCH, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]

Patrick Probst, Jonas Groos, Dongren Wang, Katrin Gugeler, Alexander Beck, Johannes Kästner, Wolfgang Frey, and Michael Buchmeiser. Replication data of Buchmeiser group for: "Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes". 2024. [PUMA: darus mult ubs_10003 ubs_10018 ubs_20003 ubs_20023 ubs_30034 ubs_30036 ubs_30039 ubs_30203 ubs_40064 ubs_40065 ubs_40066 unibibliografie]