Stefan Grimme (S Grimme)

ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 210

Top Venues

Angewandte Chemie (International ed. in English)

Journal of the American Chemical Society

Chemistry (Weinheim an der Bergstrasse, Germany)

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Sebastian Höthker, Annika Plato, Stefan Grimme, Zheng-Wang Qu, Andreas Gansäuer
Stereoconvergent Approach to the Enantioselective Construction of α-Quaternary Alcohols by Radical Epoxide Allylation. Angewandte Chemie (International ed. in English) 63 (29) (2024)
Thomas Gasevic, Julius B Stückrath, Stefan Grimme, Markus Bursch
Benchmark Study on the Calculation of 207 Pb NMR Chemical Shifts. Inorganic chemistry 63 (11) (2024)
Julius B Stückrath, Stefan Grimme, Markus Bursch
Machine learning-based correction for spin-orbit coupling effects in NMR chemical shift calculations. Physical chemistry chemical physics : PCCP 26 (6) (2024)
Thomas Gasevic, Julius B Stückrath, Stefan Grimme, Markus Bursch
Benchmark Study on the Calculation of 207 Pb NMR Chemical Shifts. Inorganic chemistry (2024)
Christian Hölzer, Igor Gordiy, Stefan Grimme, Markus Bursch
Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set. Journal of chemical information and modeling 64 (3) (2024)
Hyehwang Kim, Alan Lough, Zheng-Wang Qu, Stefan Grimme, Douglas W Stephan
Addition and NN bond cleavage of diazo-compounds by phosphino-phosphenium cations. Chemical communications (Cambridge, England) 60 (8) (2024)
Ageliki Karagiannis, Hagen Neugebauer, Roger A Lalancette, Stefan Grimme, Andreas Hansen, Demyan E Prokopchuk
Pushing the Limits of Organometallic Redox Chemistry with an Isolable Mn(-I) Dianion. Journal of the American Chemical Society 146 (28) (2024)
Hyehwang Kim, Alan Lough, Zheng-Wang Qu, Stefan Grimme, Douglas W Stephan
Addition and NN bond cleavage of diazo-compounds by phosphino-phosphenium cations. Chemical communications (Cambridge, England) (2024)
Lukas Wittmann, Igor Gordiy, Marvin Friede, Benjamin Helmich-Paris, Stefan Grimme, Andreas Hansen, Markus Bursch
Extension of the D3 and D4 London dispersion corrections to the full actinides series. Physical chemistry chemical physics : PCCP 26 (32) (2024)
Jan Riebe, Benedikt Bädorf, Sarah Löffelsender, Matias E Gutierrez Suburu, María Belén Rivas Aiello, Cristian A Strassert, Stefan Grimme, Jochen Niemeyer
Molecular folding governs switchable singlet oxygen photoproduction in porphyrin-decorated bistable rotaxanes. Communications chemistry 7 (1) (2024)
Julius B Stückrath, Stefan Grimme, Markus Bursch
Machine learning-based correction for spin-orbit coupling effects in NMR chemical shift calculations. Physical chemistry chemical physics : PCCP (2024)
Christoph Plett, Marcel Stahn, Markus Bursch, Jan-Michael Mewes, Stefan Grimme
Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO). The journal of physical chemistry letters (2024)
Simon C Rickert, Shao-Xiong Lennon Luo, Joshua Bahr, Julia Kohn, Mantian Xue, Andreas Hansen, Stefan Grimme, Stefan-S Jester, Timothy M Swager, Sigurd Höger
Flexible Phenanthracene Nanotubes for Explosive Detection. Journal of the American Chemical Society 146 (5) (2024)
Zheng-Wang Qu, Hui Zhu, Stefan Grimme
Reactivity of Frustrated Lewis Pair: Carbocation versus Radical Intermediates. Chemistry (Weinheim an der Bergstrasse, Germany) 30 (11) (2024)
Christoph Plett, Stefan Grimme, Andreas Hansen
Toward Reliable Conformational Energies of Amino Acids and Dipeptides─The DipCONFS Benchmark and DipCONL Datasets. Journal of chemical theory and computation (2024)
Tatyana P Gerasimova, Almaz A Zagidullin, Anastasiia N Nikolaeva, Robert R Fayzullin, Aliya M Saitova, Vasili A Milyukov, Stefan Grimme, Sergey A Katsyuba
Structural flexibility of favipiravir and its structural analogues in solutions: experimental and computational insight. Organic & biomolecular chemistry (2024)
Thomas Gasevic, Julius B Stückrath, Stefan Grimme, Markus Bursch
Benchmark Study on the Calculation of 207 Pb NMR Chemical Shifts. Inorganic chemistry 63 (11) (2024)
Thomas Froitzheim, Lukas Kunze, Stefan Grimme, John M Herbert, Jan-Michael Mewes
Benchmarking Charge-Transfer Excited States in TADF Emitters: ΔDFT Outperforms TD-DFT for Emission Energies. The journal of physical chemistry. A (2024)
Gustavo Adolfo Lara-Cruz, Thomas Rose, Stefan Grimme, Andres Jaramillo-Botero
Reaction-Free Energies for Complexation of Carbohydrates by Tweezer Diboronic Acids. The journal of physical chemistry. B (2024)
Sebastian Höthker, Annika Plato, Stefan Grimme, Zheng-Wang Qu, Andreas Gansäuer
Stereoconvergent Approach to the Enantioselective Construction of α-Quaternary Alcohols by Radical Epoxide Allylation. Angewandte Chemie (International ed. in English) (2024)
Zheng-Wang Qu, Hui Zhu, Stefan Grimme
Mechanism of Alkaline Earth Metal Amide Catalyzed Hydrogenation of Challenging Alkenes and Arenes. ChemSusChem (2024)
Christoph Plett, Marcel Stahn, Markus Bursch, Jan-Michael Mewes, Stefan Grimme
Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO). The journal of physical chemistry letters 15 (9) (2024)
Lukas Kunze, Thomas Froitzheim, Andreas Hansen, Stefan Grimme, Jan-Michael Mewes
ΔDFT Predicts Inverted Singlet-Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches. The journal of physical chemistry letters 15 (31) (2024)
Jan Riebe, Benedikt Bädorf, Sarah Löffelsender, Matias E Gutierrez Suburu, María Belén Rivas Aiello, Cristian A Strassert, Stefan Grimme, Jochen Niemeyer
Molecular folding governs switchable singlet oxygen photoproduction in porphyrin-decorated bistable rotaxanes. Communications chemistry 7 (1) (2024)
Christian Hölzer, Igor Gordiy, Stefan Grimme, Markus Bursch
Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set. Journal of chemical information and modeling (2024)
Thomas Gasevic, Julius B Stückrath, Stefan Grimme, Markus Bursch
Benchmark Study on the Calculation of 207 Pb NMR Chemical Shifts. Inorganic chemistry 63 (11) (2024)
Lukas Kunze, Thomas Froitzheim, Andreas Hansen, Stefan Grimme, Jan-Michael Mewes
ΔDFT Predicts Inverted Singlet-Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches. The journal of physical chemistry letters (2024)
Tatyana P Gerasimova, Almaz A Zagidullin, Anastasiia N Nikolaeva, Robert R Fayzullin, Aliya M Saitova, Vasili A Milyukov, Stefan Grimme, Sergey A Katsyuba
Structural flexibility of favipiravir and its structural analogues in solutions: experimental and computational insight. Organic & biomolecular chemistry 22 (18) (2024)
Lukas Wittmann, Igor Gordiy, Marvin Friede, Benjamin Helmich-Paris, Stefan Grimme, Andreas Hansen, Markus Bursch
Extension of the D3 and D4 London dispersion corrections to the full actinides series. Physical chemistry chemical physics : PCCP (2024)
Christian Hölzer, Igor Gordiy, Stefan Grimme, Markus Bursch
Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set. Journal of chemical information and modeling 64 (3) (2024)
Thomas Gasevic, Markus Bursch, Qianli Ma, Stefan Grimme, Hans-Joachim Werner, Andreas Hansen
The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations. Physical chemistry chemical physics : PCCP (2024)
Sergey A Katsyuba, Stefan Grimme
Structure and intermolecular interactions in ionic liquid 1-ethyl-3-methylimidazolium bromide and its aqueous solutions investigated by vibrational spectroscopy and quantum chemical computations. Journal of computational chemistry (2024)
Jan Riebe, Benedikt Bädorf, Sarah Löffelsender, Matias E Gutierrez Suburu, María Belén Rivas Aiello, Cristian A Strassert, Stefan Grimme, Jochen Niemeyer
Molecular folding governs switchable singlet oxygen photoproduction in porphyrin-decorated bistable rotaxanes. Communications chemistry 7 (1) (2024)
Thomas Gasevic, Markus Bursch, Qianli Ma, Stefan Grimme, Hans-Joachim Werner, Andreas Hansen
The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations. Physical chemistry chemical physics : PCCP 26 (18) (2024)
Simon C Rickert, Shao-Xiong Lennon Luo, Joshua Bahr, Julia Kohn, Mantian Xue, Andreas Hansen, Stefan Grimme, Stefan-S Jester, Timothy M Swager, Sigurd Höger
Flexible Phenanthracene Nanotubes for Explosive Detection. Journal of the American Chemical Society (2024)
Thomas Froitzheim, Lukas Kunze, Stefan Grimme, John M Herbert, Jan-Michael Mewes
Benchmarking Charge-Transfer Excited States in TADF Emitters: ΔDFT Outperforms TD-DFT for Emission Energies. The journal of physical chemistry. A 128 (30) (2024)
Ageliki Karagiannis, Hagen Neugebauer, Roger A Lalancette, Stefan Grimme, Andreas Hansen, Demyan E Prokopchuk
Pushing the Limits of Organometallic Redox Chemistry with an Isolable Mn(-I) Dianion. Journal of the American Chemical Society (2024)
Christian Hölzer, Igor Gordiy, Stefan Grimme, Markus Bursch
Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set. Journal of chemical information and modeling 64 (3) (2024)
Zheng-Wang Qu, Hui Zhu, Stefan Grimme
Reactivity of Frustrated Lewis Pair: Carbocation versus Radical Intermediates. Chemistry (Weinheim an der Bergstrasse, Germany) 30 (11) (2024)
Christian Hölzer, Igor Gordiy, Stefan Grimme, Markus Bursch
Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set. Journal of chemical information and modeling 64 (3) (2024)
Ettore Bartalucci, Alexander A Malär, Anne Mehnert, Julius B Stückrath, Lennart Günzel, Maik Icker, Martin Börner, Christian Wiebeler, Beat H Meier, Stefan Grimme, Berthold Kersting, Thomas Wiegand
Probing a Hydrogen-π Interaction Involving a Trapped Water Molecule in the Solid State. Angewandte Chemie (International ed. in English) (2023)
Stefan Grimme, Marcel Müller, Andreas Hansen
A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86. The Journal of chemical physics 158 (12) (2023)
Zahid Hussain, Yong-An Luo, Yile Wu, Zheng-Wang Qu, Stefan Grimme, Douglas W Stephan
Reactivity of frustrated Lewis pairs with BOC protected diazocarboxylates: FLP capture of diazene. Chemical communications (Cambridge, England) 59 (41) (2023)
Marcel Bamberg, Thomas Gasevic, Michael Bolte, Alexander V Virovets, Hans-Wolfram Lerner, Stefan Grimme, Markus Bursch, Matthias Wagner
Brominated [20]silafulleranes: pushing the limits of steric loading. Chemical communications (Cambridge, England) (2023)
Zahid Hussain, Yong-An Luo, Yile Wu, Zheng-Wang Qu, Stefan Grimme, Douglas W Stephan
Diazene Chemistry: Metal-Free Models of N 2 Reduction Intermediates. Journal of the American Chemical Society (2023)
Tunga Salthammer, Uwe Hohm, Marcel Stahn, Stefan Grimme
Proton-transfer rate constants for the determination of organic indoor air pollutants by online mass spectrometry. RSC advances 13 (26) (2023)
Christoph Plett, Stefan Grimme, Andreas Hansen
Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules. Journal of computational chemistry (2023)
Zheng-Wang Qu, Hui Zhu, Stefan Grimme
Reactivity of Frustrated Lewis Pair: Carbocation versus Radical Intermediates. Chemistry (Weinheim an der Bergstrasse, Germany) (2023)
Hui Zhu, Zheng-Wang Qu, Stefan Grimme, Philipp C Brehm, Rainer K Streubel
Design of transition metal complexes containing a P-E radical motif. Dalton transactions (Cambridge, England : 2003) (2023)
Hui Zhu, Zheng-Wang Qu, Stefan Grimme, Philipp C Brehm, Rainer K Streubel
Design of transition metal complexes containing a P-E radical motif. Dalton transactions (Cambridge, England : 2003) 52 (8) (2023)
Marcel Stahn, Sebastian Ehlert, Stefan Grimme
Extended Conduction-like Polarizable Continuum Solvation Model (CPCM-X) for Semiempirical Methods. The journal of physical chemistry. A (2023)
Dipendu Mandal, Zheng-Wang Qu, Stefan Grimme, Douglas W Stephan
Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry. Chemical communications (Cambridge, England) (2023)
Vakhid A Mamedov, Liliya V Mustakimova, Zheng-Wang Qu, Hui Zhu, Victor V Syakaev, Venera R Galimullina, Leisan R Shamsutdinova, Il'dar Kh Rizvanov, Aidar T Gubaidullin, Oleg G Sinyashin, Stefan Grimme
Divergent Synthesis of 3-(Indol-2-yl)quinoxalin-2-ones and 4-(Benzimidazol-2-yl)-3-methyl(aryl)cinnolines via Polyphosphoric Acid (PPA)-Mediated Intramolecular Rearrangements of 3-(Methyl/aryl(2-phenylhydrazono)methyl)quinoxalin-2-ones. The Journal of organic chemistry (2023)
Vakhid A Mamedov, Venera R Galimullina, Zheng-Wang Qu, Hui Zhu, Victor V Syakaev, Leisan R Shamsutdinova, Mikhail A Sergeev, Il'dar Kh Rizvanov, Aidar T Gubaidullin, Oleg G Sinyashin, Stefan Grimme
AlCl 3 -Promoted Intramolecular Indolinone-Quinolone Rearrangement of Spiro[indoline-3,2'-quinoxaline]-2,3'-diones: Easy Access to Quinolino[3,4- b ]quinoxalin-6-ones. The Journal of organic chemistry (2023)
Qiuming Liang, Yimin Zeng, Pedro A Mendez Ocampo, Hui Zhu, Zheng-Wang Qu, Stefan Grimme, Datong Song
[4+1] cyclization of α-diazo esters and mesoionic N-heterocyclic olefins. Chemical communications (Cambridge, England) (2023)
Hagen Neugebauer, Peter Pinski, Stefan Grimme, Frank Neese, Markus Bursch
Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT. Journal of chemical theory and computation (2023)
Markus Bursch, Stefan Grimme, Andreas Hansen
Influence of Steric and Dispersion Interactions on the Thermochemistry of Crowded (Fluoro)alkyl Compounds. Accounts of chemical research 57 (1) (2023)
Zahid Hussain, Yong-An Luo, Yile Wu, Zheng-Wang Qu, Stefan Grimme, Douglas W Stephan
Reactivity of frustrated Lewis pairs with BOC protected diazocarboxylates: FLP capture of diazene. Chemical communications (Cambridge, England) (2023)
Zahid Hussain, Yong-An Luo, Yile Wu, Zheng-Wang Qu, Stefan Grimme, Douglas W Stephan
Reactivity of frustrated Lewis pairs with BOC protected diazocarboxylates: FLP capture of diazene. Chemical communications (Cambridge, England) (2023)
Julius B Stückrath, Stefan Grimme
Computation of CCSD(T)-Quality NMR Chemical Shifts via Δ-Machine Learning from DFT. Journal of chemical theory and computation (2023)
Marcel Bamberg, Thomas Gasevic, Michael Bolte, Alexander V Virovets, Hans-Wolfram Lerner, Stefan Grimme, Markus Bursch, Matthias Wagner
Regioselective Derivatization of Silylated [20]Silafulleranes. Journal of the American Chemical Society (2023)
Christoph Plett, Abylay Katbashev, Sebastian Ehlert, Stefan Grimme, Markus Bursch
ONIOM meets xtb : efficient, accurate, and robust multi-layer simulations across the periodic table. Physical chemistry chemical physics : PCCP (2023)
Zahid Hussain, Yong-An Luo, Yile Wu, Zheng-Wang Qu, Stefan Grimme, Douglas W Stephan
Reactivity of frustrated Lewis pairs with BOC protected diazocarboxylates: FLP capture of diazene. Chemical communications (Cambridge, England) 59 (41) (2023)
Zhenhua Zhang, Daniel Slak, Tim Krebs, Marcel Leuschner, Niklas Schmickler, Ekaterina Kuchuk, Jonas Schmidt, Luis Ignacio Domenianni, Julius B Kleine Büning, Stefan Grimme, Peter Vöhringer, Andreas Gansäuer
A Chiral Titanocene Complex as Regiodivergent Photoredox Catalyst: Synthetic Scope and Mechanism of Catalyst Generation. Journal of the American Chemical Society (2023)
Markus Bursch, Stefan Grimme, Andreas Hansen
Influence of Steric and Dispersion Interactions on the Thermochemistry of Crowded (Fluoro)alkyl Compounds. Accounts of chemical research (2023)
Christoph Plett, Abylay Katbashev, Sebastian Ehlert, Stefan Grimme, Markus Bursch
ONIOM meets xtb : efficient, accurate, and robust multi-layer simulations across the periodic table. Physical chemistry chemical physics : PCCP (2023)
Marcel Müller, Andreas Hansen, Stefan Grimme
ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set. The Journal of chemical physics 158 (1) (2023)
A McSloy, Guozheng Fan, Wenbo Sun, Christian Hölzer, Marvin Friede, Sebastian Ehlert, N-E Schütte, Stefan Grimme, T Frauenheim, Bálint Aradi
TBMaLT, a flexible toolkit for combining tight-binding and machine learning. The Journal of chemical physics 158 (3) (2023)
A McSloy, Guozheng Fan, Wenbo Sun, Christian Hölzer, Marvin Friede, Sebastian Ehlert, N-E Schütte, Stefan Grimme, T Frauenheim, Bálint Aradi
TBMaLT, a flexible toolkit for combining tight-binding and machine learning. The Journal of chemical physics 158 (3) (2023)
Vakhid A Mamedov, Venera R Galimullina, Zheng-Wang Qu, Hui Zhu, Victor V Syakaev, Leisan R Shamsutdinova, Mikhail A Sergeev, Il'dar Kh Rizvanov, Aidar T Gubaidullin, Oleg G Sinyashin, Stefan Grimme
AlCl 3 -Promoted Intramolecular Indolinone-Quinolone Rearrangement of Spiro[indoline-3,2'-quinoxaline]-2,3'-diones: Easy Access to Quinolino[3,4- b ]quinoxalin-6-ones. The Journal of organic chemistry 89 (2) (2023)
Vaibhav Bedi, Dipendu Mandal, Zahid Hussain, Shi-Ming Chen, Yile Wu, Zheng-Wang Qu, Stefan Grimme, Douglas W Stephan
The impact of Lewis acid variation on reactions with di- tert -butyl diazo diesters. Dalton transactions (Cambridge, England : 2003) (2023)
Marvin Friede, Sebastian Ehlert, Stefan Grimme, Jan-Michael Mewes
Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends. Journal of chemical theory and computation (2023)
Zahid Hussain, Yong-An Luo, Yile Wu, Zheng-Wang Qu, Stefan Grimme, Douglas W Stephan
Reactivity of frustrated Lewis pairs with BOC protected diazocarboxylates: FLP capture of diazene. Chemical communications (Cambridge, England) (2023)
Hagen Neugebauer, Benedikt Bädorf, Sebastian Ehlert, Andreas Hansen, Stefan Grimme
High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods. Journal of computational chemistry (2023)
Ettore Bartalucci, Alexander A Malär, Anne Mehnert, Julius B Stückrath, Lennart Günzel, Maik Icker, Martin Börner, Christian Wiebeler, Beat H Meier, Stefan Grimme, Berthold Kersting, Thomas Wiegand
Probing a Hydrogen-π Interaction Involving a Trapped Water Molecule in the Solid State. Angewandte Chemie (International ed. in English) 62 (14) (2023)
Tao He, Zheng-Wang Qu, Hendrik F T Klare, Stefan Grimme, Martin Oestreich
Intermolecular Carbosilylation of α-Olefins with C(sp 3 )-C(sp) Bond Formation Involving Silylium-Ion Regeneration. Angewandte Chemie (International ed. in English) 61 (24) (2022)
Yutang Li, Daniel Strand, Stefan Grimme, Stefán Jónsson, Kenneth Wärnmark
The long-awaited synthesis and self-assembly of a small rigid C 3 -symmetric trilactam. Chemical communications (Cambridge, England) 58 (23) (2022)
Karel Škoch, Constantin Gabriel Daniliuc, Marcel Müller, Stefan Grimme, Gerald Kehr, Gerhard Erker
Stereochemical Behavior of Pairs of P-stereogenic Phosphanyl Groups at the Dimethylxanthene Backbone. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (20) (2022)
Julius B Stückrath, Thomas Gasevic, Markus Bursch, Stefan Grimme
Benchmark Study on the Calculation of 119 Sn NMR Chemical Shifts. Inorganic chemistry 61 (9) (2022)
Tongtong Wang, Maotong Xu, Andrew R Jupp, Shi-Ming Chen, Zheng-Wang Qu, Stefan Grimme, Douglas W Stephan
Frustrated Lewis pair catalyzed hydrodehalogenation of benzyl-halides. Chemical communications (Cambridge, England) 58 (8) (2022)
Hui Zhu, Zheng-Wang Qu, Stefan Grimme
Origin of the Ligand Ring-Size Effect on the Catalytic Activity of Cationic Calcium Hydride Dimers in the Hydrogenation of Unactivated 1-Alkenes. ChemistryOpen 11 (12) (2022)
Fabian Bohle, Stefan Grimme
Hydrocarbon Macrocycle Conformer Ensembles and 13 C-NMR Spectra. Angewandte Chemie (International ed. in English) 61 (14) (2022)
Hui Zhu, Zheng-Wang Qu, Stefan Grimme
Origin of the Ligand Ring-Size Effect on the Catalytic Activity of Cationic Calcium Hydride Dimers in the Hydrogenation of Unactivated 1-Alkenes. ChemistryOpen 11 (12) (2022)
Romina Schnegotzki, Jeroen Koopman, Stefan Grimme, Roderich D Süssmuth
Quantum Chemistry-based Molecular Dynamics Simulations as a Tool for the Assignment of ESI-MS/MS Spectra of Drug Molecules. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (27) (2022)
Dipendu Mandal, Ting Chen, Zheng-Wang Qu, Stefan Grimme, Douglas W Stephan
Reactions of Diethylazo-Dicarboxylate with Frustrated Lewis Pairs. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (53) (2022)
Laura M Grimm, Sebastian Spicher, Boryslav Tkachenko, Peter Richard Schreiner, Stefan Grimme, Frank Biedermann
The Role of Packing, Dispersion, Electrostatics, and Solvation in High-Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (38) (2022)
Johannes Gorges, Stefan Grimme, Andreas Hansen
Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements - the HS13L benchmark set. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Jan S Wössner, Julia Kohn, Daniel Wassy, Mathias Hermann, Stefan Grimme, Birgit Esser
Increased Antiaromaticity through Pentalene Connection in [ n ]Cyclo-1,5-dibenzopentalenes. Organic letters 24 (4) (2022)
Zheng-Wang Qu, Hui Zhu, Stefan Grimme
Calcium Hydride Cation Dimer Catalyzed Hydrogenation of Unactivated 1-Alkenes and H 2 Isotope Exchange: Competitive Ca-H-Ca Bridges and Terminal Ca-H Bonds. Chemistry (Weinheim an der Bergstrasse, Germany) (2022)
Marcel Stahn, Stefan Grimme, Tunga Salthammer, Uwe Hohm, Wolf-Ulrich Palm
Quantum chemical calculation of the vapor pressure of volatile and semi volatile organic compounds. Environmental science. Processes & impacts 24 (11) (2022)
Marc de Wergifosse, Pierre Beaujean, Stefan Grimme
Ultrafast Evaluation of Two-Photon Absorption with Simplified Time-Dependent Density Functional Theory. The journal of physical chemistry. A 126 (41) (2022)
Zheng-Wang Qu, Hui Zhu, Rainer K Streubel, Stefan Grimme
Catalyst-free CO 2 hydrogenation with BH 3 NH 3 in water: DFT mechanistic insights. Physical chemistry chemical physics : PCCP 24 (23) (2022)
Johannes Gorges, Stefan Grimme, Andreas Hansen, Philipp Pracht
Towards understanding solvation effects on the conformational entropy of non-rigid molecules. Physical chemistry chemical physics : PCCP 24 (20) (2022)
Tiansi Xin, Michael B Geeson, Hui Zhu, Zheng-Wang Qu, Stefan Grimme, Christopher C Cummins
Synthesis of phosphiranes via organoiron-catalyzed phosphinidene transfer to electron-deficient olefins. Chemical science 13 (43) (2022)
Thomas Gasevic, Julius B Stückrath, Stefan Grimme, Markus Bursch
Optimization of the r 2 SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets. The journal of physical chemistry. A 126 (23) (2022)
Sebastian Spicher, Christoph Plett, Philipp Pracht, Andreas Hansen, Stefan Grimme
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods. Journal of chemical theory and computation 18 (5) (2022)
Sebastian Ehlert, Stefan Grimme, Andreas Hansen
Conformational Energy Benchmark for Longer n -Alkane Chains. The journal of physical chemistry. A 126 (22) (2022)
Jeroen Koopman, Stefan Grimme
Calculation of Mass Spectra with the QCxMS Method for Negatively and Multiply Charged Molecules. Journal of the American Society for Mass Spectrometry 33 (12) (2022)
Maike Thiele, Thomas Rose, Märt Lõkov, Sophia Stadtfeld, Sofja Tshepelevitsh, Elisabeth Parman, Karina Opara, Christoph Wölper, Ivo Leito, Stefan Grimme, Jochen Niemeyer
Multifunctional Organocatalysts - Singly-Linked and Macrocyclic Bisphosphoric Acids for Asymmetric Phase-Transfer and Brønsted-Acid Catalysis. Chemistry (Weinheim an der Bergstrasse, Germany) (2022)
Christopher J Major, Zheng-Wang Qu, Stefan Grimme, Douglas W Stephan
The Non-Ancillary Nature of Trimethylsilylamide Substituents in Boranes and Borinium Cations. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (27) (2022)

Stefan Grimme.css-eqlu8i{font-size:small;padding-left:4px;} (S Grimme)

Publication Activity (10 Years)

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Stefan Grimme (S Grimme)