| 2026 | Windeck, Henning and Berger, Fabian and Brandenburg, Jan Gerit and Sauer, Joachim: How Accurate Is DFT for Alkanes and Water Adsorbed in Acidic Zeolites?. In: The Journal of Physical Chemistry C, 130, 2026, 12638-12648 |
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| 2026 | Lang, Benedikt and Schieferstein, Hanno and Scheible, Holger and Foerster, Martina and Nachtigall, Jonny and Esdar, Christina and Glaeser, Kathrin and Vugmeyster, Yulia and Menetrey, Annick and Massiere, Frederic and Marx, Andreas and Hermsen, Marko and Brandenburg, Jan G. and Rohdich, Felix: Identification, structural elucidation and nonclinical characterisation of oxMET1: a further major metabolite of xevinapant?. In: Xenobiotica, 56, 2026, 192-203 |
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| 2026 | Hadler, Nicholas and Ramirez, Evelyn and Avaylon, Matthew and Elkin, Masha and Rinehart, N. Ian and Mahoney, Michael W. and Weber, Gunther H. and Hoche, Joscha and Brandenburg, Jan Gerit and Perciano, Talita and Hartwig, John F.: Predicting Enantioselectivity of Ruthenium-Catalyzed Ketone Hydrogenation with 3D Structure-Based Deep Learning. In: Journal of the American Chemical Society, 148, 2026, 31627-31633 |
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| 2025 | Fitzner, Martin and Šošić, Adrian and Hopp, Alexander V. and Müller, Marcel and Rihana, Rim and Hrovatin, Karin and Liebig, Fabian and Winkel, Mathias and Halter, Wolfgang and Brandenburg, Jan Gerit: BayBE: a Bayesian Back End for experimental planning in the low-to-no-data regime. In: Digital Discovery, 4, 2025, 1991-2000 |
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| 2024 | Hunnisett, Lily M. and Nyman, Jonas and Francia, Nicholas and Abraham, Nathan S. and Adjiman, Claire S. and Aitipamula, Srinivasulu and Alkhidir, Tamador and Almehairbi, Mubarak and Anelli, Andrea and Anstine, Dylan M. and Anthony, John E. and Arnold, Joseph E. and Bahrami, Faezeh and Bellucci, Michael A. and Bhardwaj, Rajni M. and Bier, Imanuel and Bis, Joanna A. and Boese, A. Daniel and Bowskill, David H. and Bramley, James and Brandenburg, Jan Gerit and Braun, Doris E. and Butler, Patrick W. V. and Cadden, Joseph and Carino, Stephen and Chan, Eric J. and Chang, Chao and Cheng, Bingqing and Clarke, Sarah M. and Coles, Simon J. and Cooper, Richard I. and Couch, Ricky and Cuadrado, Ramon and Darden, Tom and Day, Graeme M. and Dietrich, Hanno and Ding, Yiming and DiPasquale, Antonio and Dhokale, Bhausaheb and van Eijck, Bouke P. and Elsegood, Mark R. J. and Firaha, Dzmitry and Fu, Wenbo and Fukuzawa, Kaori and Glover, Joseph and Goto, Hitoshi and Greenwell, Chandler and Guo, Rui and Harter, Jürgen and Helfferich, Julian and Hofmann, Detlef W. M. and Hoja, Johannes and Hone, John and Hong, Richard and Hutchison, Geoffrey and Ikabata, Yasuhiro and Isayev, Olexandr and Ishaque, Ommair and Jain, Varsha and Jin, Yingdi and Jing, Aling and Johnson, Erin R. and Jones, Ian and Jose, K. V. Jovan and Kabova, Elena A. and Keates, Adam and Kelly, Paul F. and Khakimov, Dmitry and Konstantinopoulos, Stefanos and Kuleshova, Liudmila N. and Li, He and Lin, Xiaolu and List, Alexander and Liu, Congcong and Liu, Yifei Michelle and Liu, Zenghui and Liu, Zhi-Pan and Lubach, Joseph W. and Marom, Noa and Maryewski, Alexander A. and Matsui, Hiroyuki and Mattei, Alessandra and Mayo, R. Alex and Melkumov, John W. and Mohamed, Sharmarke and Momenzadeh Abardeh, Zahrasadat and Muddana, Hari S. and Nakayama, Naofumi and Nayal, Kamal Singh and Neumann, Marcus A. and Nikhar, Rahul and Obata, Shigeaki and O'Connor, Dana and Oganov, Artem R. and Okuwaki, Koji and Otero-de-la-Roza, Alberto and Pantelides, Constantinos C. and Parkin, Sean and Pickard, Chris J. and Pilia, Luca and Pivina, Tatyana and Podeszwa, Rafał and Price, Alastair J. A. and Price, Louise S. and Price, Sarah L. and Probert, Michael R. and Pulido, Angeles and Ramteke, Gunjan Rajendra and Rehman, Atta Ur and Reutzel-Edens, Susan M. and Rogal, Jutta and Ross, Marta J. and Rumson, Adrian F. and Sadiq, Ghazala and Saeed, Zeinab M. and Salimi, Alireza and Salvalaglio, Matteo and Sanders de Almada, Leticia and Sasikumar, Kiran and Sekharan, Sivakumar and Shang, Cheng and Shankland, Kenneth and Shinohara, Kotaro and Shi, Baimei and Shi, Xuekun and Skillman, A. Geoffrey and Song, Hongxing and Strasser, Nina and van de Streek, Jacco and Sugden, Isaac J. and Sun, Guangxu and Szalewicz, Krzysztof and Tan, Benjamin I. and Tan, Lu and Tarczynski, Frank and Taylor, Christopher R. and Tkatchenko, Alexandre and Tom, Rithwik and Tuckerman, Mark E. and Utsumi, Yohei and Vogt-Maranto, Leslie and Weatherston, Jake and Wilkinson, Luke J. and Willacy, Robert D. and Wojtas, Lukasz and Woollam, Grahame R. and Yang, Zhuocen and Yonemochi, Etsuo and Yue, Xin and Zeng, Qun and Zhang, Yizu and Zhou, Tian and Zhou, Yunfei and Zubatyuk, Roman and Cole, Jason C.: The seventh blind test of crystal structure prediction: structure generation methods. In: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 80, 2024, 517-547 |
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| 2023 | Bellucci, Michael A. and Marx, Anke and Wang, Bing and Fang, Liwen and Zhou, Yunfei and Greenwell, Chandler and Li, Zhuhong and Becker, Axel and Sun, GuangXu and Brandenburg, Jan Gerit and Sekharan, Sivakumar: Effect of Polymer Additives on the Crystal Habit of Metformin HCl. In: Small Methods, 7, 2023, 2201692 |
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| 2022 | Donà, Lorenzo and Brandenburg, Jan Gerit and Civalleri, Bartolomeo: Metal–organic frameworks properties from hybrid density functional approximations. In: The Journal of Chemical Physics, 156, 2022, 094706 |
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| 2022 | Banik, Niels and Braun, Stefan and Brandenburg, Jan Gerit and Fricker, Gert and Kalonia, Devendra S. and Rosenkranz, Tobias: Technology development to evaluate the effectiveness of viscosity reducing excipients. In: International Journal of Pharmaceutics, 626, 2022, 122204 |
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| 2022 | Ning, Jinliang and Kothakonda, Manish and Furness, James W. and Kaplan, Aaron D. and Ehlert, Sebastian and Brandenburg, Jan Gerit and Perdew, John P. and Sun, Jianwei: Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r^2SCAN+rVV10. In: Physical Review B, 106, 2022, 075422 |
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| 2021 | Al-Hamdani, Yasmine S. and Nagy, Péter R. and Zen, Andrea and Barton, Dennis and Kállay, Mihály and Brandenburg, Jan Gerit and Tkatchenko, Alexandre: Interactions between large molecules pose a puzzle for reference quantum mechanical methods. In: Nature Communications, 12, 2021, 3927 |
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| 2021 | Ehlert, Sebastian and Huniar, Uwe and Ning, Jinliang and Furness, James W. and Sun, Jianwei and Kaplan, Aaron D. and Perdew, John P. and Brandenburg, Jan Gerit: r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications. In: The Journal of Chemical Physics, 154, 2021, 061101 |
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| 2020 | Brandenburg, Jan Gerit and Burke, Kieron and Civalleri, Bartolomeo and Cole, Daniel J. and Csányi, Gábor and David, Grégoire and Gidopoulos, Nikitas I. and Gowland, Duncan and Helgaker, Trygve and Herbst, Michael F. and Hourahine, Ben and Irons, Tom J. P. and Jacob, Christoph R. and Loos, Pierre-François and Mehta, Nisha and Mulay, Manasi R. and Neugebauer, Johannes and Pernal, Katarzyna and Pribram-Jones, Aurora and Romaniello, Pina and Ryder, Matthew R. and Savin, Andreas and Sirbu, Dumitru and Skylaris, Chris-Kriton and Truhlar, Donald G. and Wetherell, Jack and Yang, Weitao: Challenges for large scale simulation: general discussion. In: Faraday Discussions, 224, 2020, 309-332 |
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| 2020 | Donà, L. and Brandenburg, J. G. and Bush, I. J. and Civalleri, B.: Cost-effective composite methods for large-scale solid-state calculations. In: Faraday Discussions, 224, 2020, 292-308 |
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| 2020 | Liu, Chan and Brandenburg, Jan Gerit and Valsson, Omar and Kremer, Kurt and Bereau, Tristan: Free-energy landscape of polymer-crystal polymorphism. In: Soft Matter, 16, 2020, 9683-9692 |
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| 2020 | Monserrat, Bartomeu and Brandenburg, Jan Gerit and Engel, Edgar A. and Cheng, Bingqing: Liquid water contains the building blocks of diverse ice phases. In: Nature Communications, 11, 2020, 5757 |
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| 2020 | Afantitis, Antreas and Melagraki, Georgia and Isigonis, Panagiotis and Tsoumanis, Andreas and Varsou, Dimitra Danai and Valsami-Jones, Eugenia and Papadiamantis, Anastasios and Ellis, Laura-Jayne A. and Sarimveis, Haralambos and Doganis, Philip and Karatzas, Pantelis and Tsiros, Periklis and Liampa, Irene and Lobaskin, Vladimir and Greco, Dario and Serra, Angela and Kinaret, Pia Anneli Sofia and Saarimäki, Laura Aliisa and Grafström, Roland and Kohonen, Pekka and Nymark, Penny and Willighagen, Egon and Puzyn, Tomasz and Rybinska-Fryca, Anna and Lyubartsev, Alexander and Alstrup Jensen, Keld and Brandenburg, Jan Gerit and Lofts, Stephen and Svendsen, Claus and Harrison, Samuel and Maier, Dieter and Tamm, Kaido and Jänes, Jaak and Sikk, Lauri and Dusinska, Maria and Longhin, Eleonora and Rundén-Pran, Elise and Mariussen, Espen and El Yamani, Naouale and Unger, Wolfgang and Radnik, Jörg and Tropsha, Alexander and Cohen, Yoram and Leszczynski, Jerzy and Ogilvie Hendren, Christine and Wiesner, Mark and Winkler, David and Suzuki, Noriyuki and Yoon, Tae Hyun and Choi, Jang-Sik and Sanabria, Natasha and Gulumian, Mary and Lynch, Iseult: NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools forin siliconanosafety assessment. In: Computational and Structural Biotechnology Journal, 18, 2020, 583-602 |
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| 2020 | Brandenburg, Jan Gerit and Burke, Kieron and Fromager, Emmanuel and Gatti, Matteo and Giarrusso, Sara and Gidopoulos, Nikitas I. and Gori-Giorgi, Paola and Gowland, Duncan and Helgaker, Trygve and Hodgson, Matthew J. P. and Lacombe, Lionel and Levi, Gianluca and Loos, Pierre-François and Maitra, Neepa T. and Maurina Morais, Eduardo and Mehta, Nisha and Monti, Filippo and Mulay, Manasi R. and Pernal, Katarzyna and Reining, Lucia and Romaniello, Pina and Ryder, Matthew R. and Savin, Andreas and Sirbu, Dumitru and Teale, Andrew M. and Thom, Alex J. W. and Truhlar, Donald G. and Wetherell, Jack and Yang, Weitao: New approaches to study excited states in density functional theory: general discussion. In: Faraday Discussions, 224, 2020, 483-508 |
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| 2020 | Brandenburg, Jan Gerit and Burke, Kieron and Cancio, Antonio and Erhard, Jannis and Fromager, Emmanuel and Ghosal, Abhisek and Gidopoulos, Nikitas and Gori-Giorgi, Paola and Helgaker, Trygve and Hourahine, Ben and Jacob, Christoph R. and Kooi, Derk and Maitra, Neepa and Mulay, Manasi R. and Pernal, Katarzyna and Pribram-Jones, Aurora and Reining, Lucia and Romaniello, Pina and Ryder, Matthew R. and Savin, Andreas and Skylaris, Chris-Kriton and Teale, Andrew M. and Tozer, David and Truhlar, Donald G. and Yang, Weitao: New density-functional approximations and beyond: general discussion. In: Faraday Discussions, 224, 2020, 166-200 |
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| 2019 | Zen, Andrea and Brandenburg, Jan Gerit and Michaelides, Angelos and Alfè, Dario: A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias. In: The Journal of Chemical Physics, 151, 2019, 134105 |
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| 2019 | Maurer, Reinhard J. and Freysoldt, Christoph and Reilly, Anthony M. and Brandenburg, Jan Gerit and Hofmann, Oliver T. and Björkman, Torbjörn and Lebègue, Sébastien and Tkatchenko, Alexandre: Advances in Density-Functional Calculations for Materials Modeling. In: Annual Review of Materials Research, 49, 2019, 1-30 |
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| 2019 | Doná, L. and Brandenburg, J. G. and Civalleri, B.: Extending and assessing composite electronic structure methods to the solid state. In: The Journal of Chemical Physics, 151, 2019, 121101 |
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| 2019 | Brandenburg, Jan Gerit and Zen, Andrea and Alfè, Dario and Michaelides, Angelos: Interaction between water and carbon nanostructures: How good are current density functional approximations?. In: The Journal of Chemical Physics, 151, 2019, 164702 |
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| 2019 | Brandenburg, Jan Gerit and Zen, Andrea and Fitzner, Martin and Ramberger, Benjamin and Kresse, Georg and Tsatsoulis, Theodoros and Grüneis, Andreas and Michaelides, Angelos and Alfè, Dario: Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods. In: The Journal of Physical Chemistry Letters, 10, 2019, 358-368 |
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| 2018 | Adjiman, Claire S. and Brandenburg, Jan Gerit and Braun, Doris E. and Cole, Jason and Collins, Christopher and Cooper, Andrew I. and Cruz-Cabeza, Aurora J. and Day, Graeme M. and Dudek, Marta and Hare, Alan and Iuzzolino, Luca and McKay, David and Mitchell, John B. O. and Mohamed, Sharmarke and Neelamraju, Sridhar and Neumann, Marcus and Nilsson Lill, Sten and Nyman, Jonas and Oganov, Artem R. and Price, Sarah L. and Pulido, Angeles and Reutzel-Edens, Susan and Rietveld, Ivo and Ruggiero, Michael T. and Schön, J. Christian and Tsuzuki, Seiji and van den Ende, Joost and Woollam, Grahame and Zhu, Qiang: Applications of crystal structure prediction – organic molecular structures: general discussion. In: Faraday Discussions, 211, 2018, 493-539 |
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| 2018 | Brandenburg, Jan Gerit and Bannwarth, Christoph and Hansen, Andreas and Grimme, Stefan: B97-3c: A revised low-cost variant of the B97-D density functional method. In: The Journal of Chemical Physics, 148, 2018, 064104 |
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| 2018 | Addicoat, Matthew and Adjiman, Claire S. and Arhangelskis, Mihails and Beran, Gregory J. O. and Bowskill, David and Brandenburg, Jan Gerit and Braun, Doris E. and Burger, Virginia and Cole, Jason and Cruz-Cabeza, Aurora J. and Day, Graeme M. and Deringer, Volker L. and Guo, Rui and Hare, Alan and Helfferich, Julian and Hoja, Johannes and Iuzzolino, Luca and Jobbins, Samuel and Marom, Noa and McKay, David and Mitchell, John B. O. and Mohamed, Sharmarke and Neumann, Marcus and Nilsson Lill, Sten and Nyman, Jonas and Oganov, Artem R. and Piaggi, Pablo and Price, Sarah L. and Reutzel-Edens, Susan and Rietveld, Ivo and Ruggiero, Michael and Ryder, Matthew R. and Sastre, German and Schön, J. Christian and Taylor, Christopher and Tkatchenko, Alexandre and Tsuzuki, Seiji and van den Ende, Joost and Woodley, Scott M. and Woollam, Grahame and Zhu, Qiang: Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion. In: Faraday Discussions, 211, 2018, 325-381 |
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| 2018 | Iuzzolino, Luca and McCabe, Patrick and Price, Sarah L. and Brandenburg, Jan Gerit: Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation. In: Faraday Discussions, 211, 2018, 275-296 |
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| 2018 | Zen, Andrea and Brandenburg, Jan Gerit and Klimeš, Jiří and Tkatchenko, Alexandre and Alfè, Dario and Michaelides, Angelos: Fast and accurate quantum Monte Carlo for molecular crystals. In: Proceedings of the National Academy of Sciences, 115, 2018, 1724-1729 |
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| 2018 | Sansone, Giuseppe and Karttunen, Antti J. and Usvyat, Denis and Schütz, Martin and Brandenburg, Jan Gerit and Maschio, Lorenzo: On the exfoliation and anisotropic thermal expansion of black phosphorus. In: Chemical Communications, 54, 2018, 9793-9796 |
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| 2018 | Caldeweyher, Eike and Brandenburg, Jan Gerit: Simplified DFT methods for consistent structures and energies of large systems. In: Journal of Physics: Condensed Matter, 30, 2018, 213001 |
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| 2018 | Wang, Long and Kehr, Gerald and Daniliuc, Constantin G. and Brinkkötter, Melanie and Wiegand, Thomas and Wübker, Anna-Lena and Eckert, Hellmut and Liu, Lei and Brandenburg, Jan Gerit and Grimme, Stefan and Erker, Gerhard: Solid state frustrated Lewis pair chemistry. In: Chemical Science, 9, 2018, 4859-4865 |
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| 2018 | Mortazavi, Majid and Brandenburg, Jan Gerit and Maurer, Reinhard J. and Tkatchenko, Alexandre: Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding. In: The Journal of Physical Chemistry Letters, 9, 2018, 399-405 |
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| 2018 | Addicoat, Matthew and Adjiman, Claire S. and Arhangelskis, Mihails and Beran, Gregory J. O. and Brandenburg, Jan Gerit and Braun, Doris E. and Burger, Virginia and Burow, Asbjoern and Collins, Christopher and Cooper, Andrew and Day, Graeme M. and Deringer, Volker L. and Dyer, Matthew S and Hare, Alan and Jelfs, Kim E. and Keupp, Julian and Konstantinopoulos, Stefanos and Li, Yi and Ma, Yanming and Marom, Noa and McKay, David and Mellot-Draznieks, Caroline and Mohamed, Sharmarke and Neumann, Marcus and Nilsson Lill, Sten and Nyman, Jonas and Oganov, Artem R. and Price, Sarah L. and Reutzel-Edens, Susan and Ruggiero, Michael and Sastre, German and Schmid, Rochus and Schmidt, Julia and Schön, J. Christian and Spackman, Peter and Tsuzuki, Seiji and Woodley, Scott M. and Yang, Shiyue and Zhu, Qiang: Structure searching methods: general discussion. In: Faraday Discussions, 211, 2018, 133-180 |
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| 2017 | Liu, Lei and Brandenburg, Jan Gerit and Grimme, Stefan: On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights. In: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 375, 2017, 20170006 |
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| 2017 | Jensen, Torsten T. and Potticary, Jason and Terry, Lui R. and Bruce Macdonald, Hannah E. and Brandenburg, Jan Gerit and Hall, Simon R.: Polymorphism in crystals of bis(4-bromophenyl)fumaronitrile through vapour phase growth. In: CrystEngComm, 19, 2017, 7223-7228 |
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| 2017 | Al-Hamdani, Yasmine S. and Rossi, Mariana and Alfè, Dario and Tsatsoulis, Theodoros and Ramberger, Benjamin and Brandenburg, Jan Gerit and Zen, Andrea and Kresse, Georg and Grüneis, Andreas and Tkatchenko, Alexandre and Michaelides, Angelos: Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. In: The Journal of Chemical Physics, 147, 2017, 044710 |
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| 2017 | Katsyuba, Sergey A. and Vener, Mikhail V. and Zvereva, Elena E. and Brandenburg, J. Gerit: The role of London dispersion interactions in strong and moderate intermolecular hydrogen bonds in the crystal and in the gas phase. In: Chemical Physics Letters, 672, 2017, 124-127 |
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| 2017 | Brandenburg, Jan Gerit and Potticary, Jason and Sparkes, Hazel A. and Price, Sarah L. and Hall, Simon R.: Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations. In: The Journal of Physical Chemistry Letters, 8, 2017, 4319-4324 |
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| 2017 | Buchholz, Hannes K. and Hylton, Rebecca K. and Brandenburg, Jan Gerit and Seidel-Morgenstern, Andreas and Lorenz, Heike and Stein, Matthias and Price, Sarah L.: Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation. In: Crystal Growth & Design, 17, 2017, 4676-4686 |
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| 2016 | Cutini, Michele and Civalleri, Bartolomeo and Corno, Marta and Orlando, Roberto and Brandenburg, Jan Gerit and Maschio, Lorenzo and Ugliengo, Piero: Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals. In: Journal of Chemical Theory and Computation, 12, 2016, 3340-3352 |
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| 2016 | Brandenburg, J. G. and Bates, J. E. and Sun, J. and Perdew, J. P.: Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction. In: Physical Review B, 94, 2016, 115144 |
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| 2016 | Grimme, Stefan and Hansen, Andreas and Brandenburg, Jan Gerit and Bannwarth, Christoph: Dispersion-Corrected Mean-Field Electronic Structure Methods. In: Chemical Reviews, 116, 2016, 5105-5154 |
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| 2016 | Chen, Ji and Zen, Andrea and Brandenburg, Jan Gerit and Alfè, Dario and Michaelides, Angelos: Evidence for stable square ice from quantum Monte Carlo. In: Physical Review B, 94, 2016, 220102 |
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| 2016 | Brandenburg, Jan Gerit and Grimme, Stefan: Organic crystal polymorphism: a benchmark for dispersion corrected mean field electronic structure methods. In: Acta Crystallographica Section A Foundations and Advances, 72, 2016, s116-s116 |
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| 2016 | Reilly, Anthony M. and Cooper, Richard I. and Adjiman, Claire S. and Bhattacharya, Saswata and Boese, A. Daniel and Brandenburg, Jan Gerit and Bygrave, Peter J. and Bylsma, Rita and Campbell, Josh E. and Car, Roberto and Case, David H. and Chadha, Renu and Cole, Jason C. and Cosburn, Katherine and Cuppen, Herma M. and Curtis, Farren and Day, Graeme M. and DiStasio Jr, Robert A. and Dzyabchenko, Alexander and van Eijck, Bouke P. and Elking, Dennis M. and van den Ende, Joost A. and Facelli, Julio C. and Ferraro, Marta B. and Fusti-Molnar, Laszlo and Gatsiou, Christina-Anna and Gee, Thomas S. and de Gelder, René and Ghiringhelli, Luca M. and Goto, Hitoshi and Grimme, Stefan and Guo, Rui and Hofmann, Detlef W. M. and Hoja, Johannes and Hylton, Rebecca K. and Iuzzolino, Luca and Jankiewicz, Wojciech and de Jong, Daniël T. and Kendrick, John and de Klerk, Niek J. J. and Ko, Hsin-Yu and Kuleshova, Liudmila N. and Li, Xiayue and Lohani, Sanjaya and Leusen, Frank J. J. and Lund, Albert M. and Lv, Jian and Ma, Yanming and Marom, Noa and Masunov, Artëm E. and McCabe, Patrick and McMahon, David P. and Meekes, Hugo and Metz, Michael P. and Misquitta, Alston J. and Mohamed, Sharmarke and Monserrat, Bartomeu and Needs, Richard J. and Neumann, Marcus A. and Nyman, Jonas and Obata, Shigeaki and Oberhofer, Harald and Oganov, Artem R. and Orendt, Anita M. and Pagola, Gabriel I. and Pantelides, Constantinos C. and Pickard, Chris J. and Podeszwa, Rafal and Price, Louise S. and Price, Sarah L. and Pulido, Angeles and Read, Murray G. and Reuter, Karsten and Schneider, Elia and Schober, Christoph and Shields, Gregory P. and Singh, Pawanpreet and Sugden, Isaac J. and Szalewicz, Krzysztof and Taylor, Christopher R. and Tkatchenko, Alexandre and Tuckerman, Mark E. and Vacarro, Francesca and Vasileiadis, Manolis and Vazquez-Mayagoitia, Alvaro and Vogt, Leslie and Wang, Yanchao and Watson, Rona E. and de Wijs, Gilles A. and Yang, Jack and Zhu, Qiang and Groom, Colin R.: Report on the sixth blind test of organic crystal structure prediction methods. In: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 72, 2016, 439-459 |
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| 2016 | Brandenburg, Jan Gerit and Caldeweyher, Eike and Grimme, Stefan: Screened exchange hybrid density functional for accurate and efficient structures and interaction energies. In: Physical Chemistry Chemical Physics, 18, 2016, 15519-15523 |
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| 2015 | Struch, Niklas and Brandenburg, Jan Gerit and Schnakenburg, Gregor and Wagner, Norbert and Beck, Johannes and Grimme, Stefan and Lützen, Arne: A Case Study of Mechanical Strain in Supramolecular Complexes to Manipulate the Spin State of Iron(II) Centres. In: European Journal of Inorganic Chemistry, 2015, 2015, 5503-5510 |
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| 2015 | Brandenburg, Jan Gerit and Maas, Tilo and Grimme, Stefan: Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs. In: The Journal of Chemical Physics, 142, 2015, 124104 |
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| 2015 | Grimme, Stefan and Brandenburg, Jan Gerit and Bannwarth, Christoph and Hansen, Andreas: Consistent structures and interactions by density functional theory with small atomic orbital basis sets. In: The Journal of Chemical Physics, 143, 2015, 054107 |
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| 2015 | Katsyuba, Sergey A. and Vener, Mikhail V. and Zvereva, Elena E. and Fei, Zhaofu and Scopelliti, Rosario and Brandenburg, Jan Gerit and Siankevich, Sviatlana and Dyson, Paul J.: Quantification of Conventional and Nonconventional Charge-Assisted Hydrogen Bonds in the Condensed and Gas Phases. In: The Journal of Physical Chemistry Letters, 6, 2015, 4431-4436 |
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| 2015 | Sure, Rebecca and Brandenburg, Jan Gerit and Grimme, Stefan: Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources. In: ChemistryOpen, 5, 2015, 94-109 |
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| 2014 | Brandenburg, Jan Gerit and Grimme, Stefan: Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB). In: The Journal of Physical Chemistry Letters, 5, 2014, 1785-1789 |
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| 2014 | Brandenburg, Jan Gerit and Bender, Georg and Ren, Jinjun and Hansen, Andreas and Grimme, Stefan and Eckert, Hellmut and Daniliuc, Constantin G. and Kehr, Gerald and Erker, Gerhard: Crystal Packing Induced Carbon–Carbon Double–Triple Bond Isomerization in a Zirconocene Complex. In: Organometallics, 33, 2014, 5358-5364 |
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| 2014 | Brandenburg, Jan Gerit and Hochheim, Manuel and Bredow, Thomas and Grimme, Stefan: Low-Cost Quantum Chemical Methods for Noncovalent Interactions. In: The Journal of Physical Chemistry Letters, 5, 2014, 4275-4284 |
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| 2014 | Schweinfurth, David and Demeshko, Serhiy and Hohloch, Stephan and Steinmetz, Marc and Brandenburg, Jan Gerit and Dechert, Sebastian and Meyer, Franc and Grimme, Stefan and Sarkar, Biprajit: Spin Crossover in Fe(II) and Co(II) Complexes with the Same Click-Derived Tripodal Ligand. In: Inorganic Chemistry, 53, 2014, 8203-8212 |
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| 2014 | Malberg, Friedrich and Brandenburg, Jan Gerit and Reckien, Werner and Hollóczki, Oldamur and Grimme, Stefan and Kirchner, Barbara: Substitution effect and effect of axle’s flexibility at (pseudo-)rotaxanes. In: Beilstein Journal of Organic Chemistry, 10, 2014, 1299-1307 |
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| 2013 | Brandenburg, Jan Gerit and Grimme, Stefan: A dispersion-corrected density functional theory case study on ethyl acetate conformers, dimer, and molecular crystal. In: Theoretical Chemistry Accounts, 132, 2013, 1399 |
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| 2013 | Xu, Bao-Hua and Bussmann, Kathrin and Fröhlich, Roland and Daniliuc, Constantin G. and Brandenburg, Jan Gerit and Grimme, Stefan and Kehr, Gerald and Erker, Gerhard: An Enamine/HB(C6F5)2Adduct as a Dormant State in Frustrated Lewis Pair Chemistry. In: Organometallics, 32, 2013, 6745-6752 |
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| 2013 | Brandenburg, Jan Gerit and Fine, Boris V.: Dimensionality of Spin Modulations in 1/8-Doped Lanthanum Cuprates from the Perspective of NQR and μSR Experiments. In: Journal of Superconductivity and Novel Magnetism, 26, 2013, 2621-2626 |
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| 2013 | Brandenburg, Jan Gerit and Alessio, Maristella and Civalleri, Bartolomeo and Peintinger, Michael F. and Bredow, Thomas and Grimme, Stefan: Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations. In: The Journal of Physical Chemistry A, 117, 2013, 9282-9292 |
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| 2013 | Brandenburg, Jan Gerit and Grimme, Stefan and Jones, Peter G. and Markopoulos, Georgios and Hopf, Henning and Cyranski, Michał K. and Kuck, Dietmar: Unidirectional Molecular Stacking of Tribenzotriquinacenes in the Solid State: A Combined X‐ray and Theoretical Study. In: Chemistry – A European Journal, 19, 2013, 9930-9938 |
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