Jochen Autschbach (J Autschbach)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 140

Top Venues

Inorganic chemistry

Journal of the American Chemical Society

Journal of chemical theory and computation

Chemical science

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

Publications

Augustine Obeng, Jochen Autschbach
How Much Electron Donation Is There In Transition Metal Complexes? A Computational Study. Journal of chemical theory and computation 20 (12) (2024)
Augustine Obeng, Jochen Autschbach
How Much Electron Donation Is There In Transition Metal Complexes? A Computational Study. Journal of chemical theory and computation 20 (12) (2024)
Nicholas J Katzer, Mandeep Kaur, Asmita Sen, Rupal Nimaiyar, Jochen Autschbach, Polly L Arnold, Ulrich Hintermair
Tetraphenylpentalenide organolanthanide complexes. Chemical communications (Cambridge, England) (2024)
Jacob A Branson, Patrick W Smith, Dumitru-Claudiu Sergentu, Dominic R Russo, Himanshu Gupta, Corwin H Booth, John Arnold, Eric J Schelter, Jochen Autschbach, Stefan G Minasian
The Counterintuitive Relationship between Orbital Energy, Orbital Overlap, and Bond Covalency in CeF 6 2- and CeCl 6 2 . Journal of the American Chemical Society (2024)
A Zaichenko, Jochen Autschbach
Triplet-Singlet Emission of d-Block Metal Complexes Characterized by Spin-Orbit Natural Transition Orbitals. ChemistryOpen 13 (8) (2024)
Emily R Mikeska, Richard E Wilson, Asmita Sen, Jochen Autschbach, James D Blakemore
Preparation of Neptunyl and Plutonyl Acetates To Access Nonaqueous Transuranium Coordination Chemistry. Journal of the American Chemical Society 146 (31) (2024)
Augustine Obeng, Jochen Autschbach
How Much Electron Donation Is There In Transition Metal Complexes? A Computational Study. Journal of chemical theory and computation (2024)
Leonardo Araujo Schenberg, Lucas Colucci Ducati, Jochen Autschbach
Inquiring 199 Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations. Inorganic chemistry 63 (4) (2024)
Pragati Pandey, Xiaoyu Wang, Himanshu Gupta, Patrick W Smith, Ekaterina Lapsheva, Patrick J Carroll, Alexandra M Bacon, Corwin H Booth, Stefan G Minasian, Jochen Autschbach, Eva Zurek, Eric J Schelter
Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior. ACS applied materials & interfaces 16 (14) (2024)
A Zaichenko, Jochen Autschbach
Triplet-Singlet Emission of d-Block Metal Complexes Characterized by Spin-Orbit Natural Transition Orbitals. ChemistryOpen 13 (8) (2024)
A Zaichenko, Jochen Autschbach
Triplet-Singlet Emission of d-Block Metal Complexes Characterized by Spin-Orbit Natural Transition Orbitals. ChemistryOpen 13 (8) (2024)
Leonardo Araujo Schenberg, Lucas Colucci Ducati, Jochen Autschbach
Inquiring 199 Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations. Inorganic chemistry 63 (4) (2024)
A Zaichenko, Jochen Autschbach
Triplet-Singlet Emission of d-Block Metal Complexes Characterized by Spin-Orbit Natural Transition Orbitals. ChemistryOpen (2024)
Pragati Pandey, Xiaoyu Wang, Himanshu Gupta, Patrick W Smith, Ekaterina Lapsheva, Patrick J Carroll, Alexandra M Bacon, Corwin H Booth, Stefan G Minasian, Jochen Autschbach, Eva Zurek, Eric J Schelter
Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior. ACS applied materials & interfaces (2024)
Pragati Pandey, Xiaoyu Wang, Himanshu Gupta, Patrick W Smith, Ekaterina Lapsheva, Patrick J Carroll, Alexandra M Bacon, Corwin H Booth, Stefan G Minasian, Jochen Autschbach, Eva Zurek, Eric J Schelter
Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior. ACS applied materials & interfaces 16 (14) (2024)
A Zaichenko, Jochen Autschbach
Triplet-Singlet Emission of d-Block Metal Complexes Characterized by Spin-Orbit Natural Transition Orbitals. ChemistryOpen (2024)
Leonardo Araujo Schenberg, Lucas Colucci Ducati, Jochen Autschbach
Inquiring 199 Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations. Inorganic chemistry (2024)
Emily R Mikeska, Richard E Wilson, Asmita Sen, Jochen Autschbach, James D Blakemore
Preparation of Neptunyl and Plutonyl Acetates To Access Nonaqueous Transuranium Coordination Chemistry. Journal of the American Chemical Society (2024)
Henry H Wilson, Xiao-Juan Yu, Thibault Cheisson, Patrick W Smith, Pragati Pandey, Patrick J Caroll, Stefan G Minasian, Jochen Autschbach, Eric J Schelter
Synthesis and Characterization of a Bridging Cerium(IV) Nitride Complex. Journal of the American Chemical Society 145 (2) (2023)
Yusif Abdullayev, Nazani Karimova, Leonardo A Schenberg, Lucas Colucci Ducati, Jochen Autschbach
Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives. Physical chemistry chemical physics : PCCP (2023)
Laura C Motta, Jochen Autschbach
Actinide inverse trans influence versus cooperative pushing from below and multi-center bonding. Nature communications 14 (1) (2023)
Henry H Wilson, Xiao-Juan Yu, Thibault Cheisson, Patrick W Smith, Pragati Pandey, Patrick J Caroll, Stefan G Minasian, Jochen Autschbach, Eric J Schelter
Synthesis and Characterization of a Bridging Cerium(IV) Nitride Complex. Journal of the American Chemical Society 145 (2) (2023)
Henry H Wilson, Xiao-Juan Yu, Thibault Cheisson, Patrick W Smith, Pragati Pandey, Patrick J Caroll, Stefan G Minasian, Jochen Autschbach, Eric J Schelter
Synthesis and Characterization of a Bridging Cerium(IV) Nitride Complex. Journal of the American Chemical Society (2023)
Ananya Saju, Parami S Gunasekera, Pierpaolo Morgante, Samantha N MacMillan, Jochen Autschbach, David C Lacy
Experimental and Computational Determination of a M-Cl Homolytic Bond Dissociation Free Energy: Mn(III)Cl-Mediated C-H Cleavage and Chlorination. Journal of the American Chemical Society (2023)
Adam B Philips, Jochen Autschbach
Unified Description of Proton NMR Relaxation in Water, Acetonitrile, and Methane from Molecular Dynamics Simulations in the Liquid, Supercritical, and Gas Phases. The journal of physical chemistry. B 127 (5) (2023)
Adam B Philips, Jochen Autschbach
Unified Description of Proton NMR Relaxation in Water, Acetonitrile, and Methane from Molecular Dynamics Simulations in the Liquid, Supercritical, and Gas Phases. The journal of physical chemistry. B (2023)
Pierpaolo Morgante, Jochen Autschbach
Density-Corrected Density Functional Theory for Molecular Properties. The journal of physical chemistry letters (2023)
Osvaldo Ordoñez, Xiao-Juan Yu, Guang Wu, Jochen Autschbach, Trevor W Hayton
Quantifying Actinide-Carbon Bond Covalency in a Uranyl-Aryl Complex Utilizing Solution 13 C NMR Spectroscopy. Inorganic chemistry (2023)
Pierpaolo Morgante, Jochen Autschbach
Strategies to Calculate Fukui Functions and Applications to Radicals with SOMO-HOMO Inversion. Journal of chemical theory and computation (2023)
Etienne S Gauthier, Laura Abella, Elsa Caytan, Thierry Roisnel, Nicolas Vanthuyne, Ludovic Favereau, Monika Srebro-Hooper, J A Gareth Williams, Jochen Autschbach, Jeanne Crassous
Modulation of Chiroptical and Photophysical Properties in Helicenic Rhenium(I) Systems: The Use of an N-(Aza[6]helicenyl)-NHC Ligand. Chemistry (Weinheim an der Bergstrasse, Germany) (2023)
Arun Ramanathan, Jensen Kaplan, Dumitru-Claudiu Sergentu, Jacob A Branson, Mykhaylo Ozerov, Alexander I Kolesnikov, Stefan G Minasian, Jochen Autschbach, John W Freeland, Zhigang Jiang, Martin Mourigal, Henry S La Pierre
Chemical design of electronic and magnetic energy scales of tetravalent praseodymium materials. Nature communications 14 (1) (2023)
Kais Dhbaibi, Pierpaolo Morgante, Nicolas Vanthuyne, Jochen Autschbach, Ludovic Favereau, Jeanne Crassous
Low-Temperature Luminescence in Organic Helicenes: Singlet versus Triplet State Circularly Polarized Emission. The journal of physical chemistry letters 14 (4) (2023)
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I Bokarev, Ria Broer, Roberto Cacciari, Paul B Calio, Rebecca K Carlson, Rafael C Couto, Luis Cerdán, Liviu F Chibotaru, Nicholas F Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G Delcey, Luca De Vico, Werner Dobrautz, Sijia S Dong, Rulin Feng, Nicolas Ferré, Michael Filatov Gulak, Soumen Ghosh, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R Hennefarth, Matthew R Hermes, Chad E Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S Kaliakin, Marjan Khamesian, Daniel S King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst Dennis Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C D Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M Sand, Igor Schapiro, Thais R Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K Staab, Tjerk P Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David R Yarkony, Chen Zhou, J Patrick Zobel, Roland Lindh
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. Journal of chemical theory and computation (2023)
Hongjie Jiang, Xiao-Juan Yu, Min Guo, Yang-Rong Yao, Qingyu Meng, Luis A Echegoyen, Jochen Autschbach, Ning Chen
Correction to "USc 2 C 2 and USc 2 NC Clusters with U-C Triple Bond Character Stabilized inside Fullerene Cages". Journal of the American Chemical Society (2023)
Hongjie Jiang, Xiao-Juan Yu, Min Guo, Yang-Rong Yao, Qingyu Meng, Luis A Echegoyen, Jochen Autschbach, Ning Chen
USc 2 C 2 and USc 2 NC Clusters with U-C Triple Bond Character Stabilized Inside Fullerene Cages. Journal of the American Chemical Society 145 (10) (2023)
Alberto Fernández-Alarcón, Jochen Autschbach
Relativistic Density Functional NMR Tensors Analyzed with Spin-free Localized Molecular Orbitals. Chemphyschem : a European journal of chemical physics and physical chemistry 24 (1) (2023)
Yusif Abdullayev, Nazani Karimova, Leonardo A Schenberg, Lucas Colucci Ducati, Jochen Autschbach
Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives. Physical chemistry chemical physics : PCCP 25 (12) (2023)
Sean T Holmes, Jasmin Schönzart, Adam B Philips, James J Kimball, Sara Termos, Adam R Altenhof, Yijue Xu, Christopher A O'Keefe, Jochen Autschbach, Robert W Schurko
Structure and bonding in rhodium coordination compounds: a 103 Rh solid-state NMR and relativistic DFT study. Chemical science 15 (6) (2023)
Kais Dhbaibi, Pierpaolo Morgante, Nicolas Vanthuyne, Jochen Autschbach, Ludovic Favereau, Jeanne Crassous
Low-Temperature Luminescence in Organic Helicenes: Singlet versus Triplet State Circularly Polarized Emission. The journal of physical chemistry letters (2023)
Ana Arteaga, Aaron D Nicholas, Lucas Colucci Ducati, Jochen Autschbach, Robert G Surbella
Americium Oxalate: An Experimental and Computational Investigation of Metal-Ligand Bonding. Inorganic chemistry (2023)
Sean T Holmes, Jasmin Schönzart, Adam B Philips, James J Kimball, Sara Termos, Adam R Altenhof, Yijue Xu, Christopher A O'Keefe, Jochen Autschbach, Robert W Schurko
Structure and bonding in rhodium coordination compounds: a 103 Rh solid-state NMR and relativistic DFT study. Chemical science 15 (6) (2023)
Henry H Wilson, Xiao-Juan Yu, Thibault Cheisson, Patrick W Smith, Pragati Pandey, Patrick J Caroll, Stefan G Minasian, Jochen Autschbach, Eric J Schelter
Synthesis and Characterization of a Bridging Cerium(IV) Nitride Complex. Journal of the American Chemical Society 145 (2) (2023)
Suntharalingam Skanthakumar, Xiaojuan Yu, Jochen Autschbach, L Soderholm
Magnetic Properties of Tetravalent Pu in the Perovskites BaPuO 3 and SrPuO 3 . Inorganic chemistry (2023)
Yusif Abdullayev, Nazani Karimova, Leonardo A Schenberg, Lucas Colucci Ducati, Jochen Autschbach
Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives. Physical chemistry chemical physics : PCCP 25 (12) (2023)
Jochen Autschbach, Stefanie Dehnen
Computing Unknown Compounds: A Balancing Act between Science and Science Fiction. Inorganic chemistry (2023)
Hongjie Jiang, Xiao-Juan Yu, Min Guo, Yang-Rong Yao, Qingyu Meng, Luis A Echegoyen, Jochen Autschbach, Ning Chen
USc 2 C 2 and USc 2 NC Clusters with U-C Triple Bond Character Stabilized Inside Fullerene Cages. Journal of the American Chemical Society (2023)
Daniel Mejía-Rodríguez, Edoardo Apra, Jochen Autschbach, Nicholas P Bauman, Eric J Bylaska, Niranjan Govind, Jeff R Hammond, Karol Kowalski, Alexander Kunitsa, Ajay Panyala, Bo Peng, John J Rehr, Huajing Song, Sergei Tretiak, Marat Valiev, Fernando D Vila
NWChem: Recent and Ongoing Developments. Journal of chemical theory and computation (2023)
Sean T Holmes, Jasmin Schönzart, Adam B Philips, James J Kimball, Sara Termos, Adam R Altenhof, Yijue Xu, Christopher A O'Keefe, Jochen Autschbach, Robert W Schurko
Structure and bonding in rhodium coordination compounds: a 103 Rh solid-state NMR and relativistic DFT study. Chemical science 15 (6) (2023)
Alberto Fernández-Alarcón, Jochen Autschbach
Relativistic Density Functional NMR Tensors Analyzed with Spin-free Localized Molecular Orbitals. Chemphyschem : a European journal of chemical physics and physical chemistry 24 (1) (2023)
Sitthichok Kasemthaveechok, Laura Abella, Jeanne Crassous, Jochen Autschbach, Ludovic Favereau
Organic radicals with inversion of SOMO and HOMO energies and potential applications in optoelectronics. Chemical science 13 (34) (2022)
Sanchita Paul, Pierpaolo Morgante, Samantha N MacMillan, Jochen Autschbach, David C Lacy
Hydrogenative Catalysis with Three-Coordinate Zinc Complexes Supported with PN Ligands is Enhanced Compared to PNP Analogs. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (40) (2022)
Robert G Surbella, Lucas Colucci Ducati, Mark H Schofield, Bruce K McNamara, Kristi L Pellegrini, Jordan F Corbey, Jon M Schwantes, Jochen Autschbach, Christopher L Cahill
Plutonium Hybrid Materials: A Platform to Explore Assembly and Metal-Ligand Bonding. Inorganic chemistry 61 (45) (2022)
Pierpaolo Morgante, Herbert D Ludowieg, Jochen Autschbach
Comparative Study of Vibrational Raman Optical Activity with Different Time-Dependent Density Functional Approximations: The VROA36 Database. The journal of physical chemistry. A 126 (19) (2022)
Laura Abella, Jochen Autschbach
Density Functional Response Calculations of Dispersion Coefficients C 6 and C 9 of Closed- and Open-Shell Systems. The journal of physical chemistry. A 126 (34) (2022)
Lenka Pallova, Laura Abella, Marion Jean, Nicolas Vanthuyne, Cécile Barthes, Laure Vendier, Jochen Autschbach, Jeanne Crassous, Stéphanie Bastin, Vincent César
Helical Chiral N-Heterocyclic Carbene Ligands in Enantioselective Gold Catalysis. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (17) (2022)
Laura C Motta, Jochen Autschbach
237 Np Mössbauer Isomer Shifts: A Lesson About the Balance of Static and Dynamic Electron Correlation in Heavy Element Complexes. Journal of chemical theory and computation 18 (6) (2022)
Yi Shen, Xiao-Juan Yu, Qingyu Meng, Yang-Rong Yao, Jochen Autschbach, Ning Chen
ThC 2 @C 82 versus Th@C 84 : unexpected formation of triangular thorium carbide cluster inside fullerenes. Chemical science 13 (44) (2022)
Greggory T Kent, Xiao-Juan Yu, Guang Wu, Jochen Autschbach, Trevor W Hayton
Ring-opening of a thorium cyclopropenyl complex generates a transient thorium-bound carbene. Chemical communications (Cambridge, England) 58 (48) (2022)
Alberto Fernández-Alarcón, Jochen Autschbach
Relativistic Density Functional NMR Tensors Analyzed with Spin-free Localized Molecular Orbitals. Chemphyschem : a European journal of chemical physics and physical chemistry (2022)
Qingyu Meng, Laura Abella, Yang-Rong Yao, Dumitru-Claudiu Sergentu, Wei Yang, Xinye Liu, Jiaxin Zhuang, Luis Echegoyen, Jochen Autschbach, Ning Chen
A charged diatomic triple-bonded U≡N species trapped in C 82 fullerene cages. Nature communications 13 (1) (2022)
Sitthichok Kasemthaveechok, Laura Abella, Marion Jean, Marie Cordier, Nicolas Vanthuyne, Thierry Guizouarn, Olivier Cador, Jochen Autschbach, Jeanne Crassous, Ludovic Favereau
Carbazole Isomerism in Helical Radical Cations: Spin Delocalization and SOMO-HOMO Level Inversion in the Diradical State. Journal of the American Chemical Society 144 (16) (2022)
Dumitru-Claudiu Sergentu, Jochen Autschbach
Covalency in actinide(iv) hexachlorides in relation to the chlorine K-edge X-ray absorption structure. Chemical science 13 (11) (2022)
Dumitru-Claudiu Sergentu, Jochen Autschbach
X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory. Dalton transactions (Cambridge, England : 2003) 51 (5) (2022)
Osvaldo Ordoñez, Xiao-Juan Yu, Guang Wu, Jochen Autschbach, Trevor W Hayton
Assessing the 4f Orbital Participation in the Ln-C Bonds of [Li(THF) 4 ][Ln(C 6 Cl 5 ) 4 ] (Ln = La, Ce). Inorganic chemistry 61 (38) (2022)
Laura C Motta, Jochen Autschbach
Theoretical Evaluation of Metal-Ligand Bonding in Neptunium Compounds in Relation to 237 Np Mössbauer Spectroscopy. Inorganic chemistry 61 (34) (2022)
Patthira Sumsalee, Laura Abella, Sitthichok Kasemthaveechok, Nicolas Vanthuyne, Marie Cordier, Grégory Pieters, Jochen Autschbach, Jeanne Crassous, Ludovic Favereau
Luminescent Chiral Exciplexes with Sky-Blue and Green Circularly Polarized-Thermally Activated Delayed Fluorescence. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (66) (2021)
Dumitru-Claudiu Sergentu, Corwin H Booth, Jochen Autschbach
Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L3 -edge Puzzle. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (25) (2021)
Grace B Panetti, Dumitru-Claudiu Sergentu, Michael R Gau, Patrick J Carroll, Jochen Autschbach, Patrick J Walsh, Eric J Schelter
Isolation and characterization of a covalent CeIV-Aryl complex with an anomalous 13C chemical shift. Nature communications 12 (1) (2021)
Benoît Darquié, Nidal Saleh, Sean K Tokunaga, Monika Srebro-Hooper, Aurora Ponzi, Jochen Autschbach, Piero Decleva, Gustavo A García, Jeanne Crassous, Laurent Nahon
Valence-shell photoelectron circular dichroism of ruthenium(III)-tris-(acetylacetonato) gas-phase enantiomers. Physical chemistry chemical physics : PCCP 23 (42) (2021)
Dumitru-Claudiu Sergentu, Corwin H Booth, Jochen Autschbach
Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L3 -edge Puzzle. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (25) (2021)
Greggory T Kent, Xiao-Juan Yu, Guang Wu, Jochen Autschbach, Trevor W Hayton
Synthesis and electronic structure analysis of the actinide allenylidenes, [{(NR2)3}An(CCCPh2)]- (An = U, Th; R = SiMe3). Chemical science 12 (43) (2021)
Qingyu Meng, Laura Abella, Wei Yang, Yang-Rong Yao, Xinye Liu, Jiaxin Zhuang, Xiaomeng Li, Luis A Echegoyen, Jochen Autschbach, Ning Chen
UCN@Cs(6)-C82: An Encapsulated Triangular UCN Cluster with Ambiguous U Oxidation State [U(III) versus U(I)]. Journal of the American Chemical Society 143 (39) (2021)
Dumitru-Claudiu Sergentu, Frédéric Gendron, Eric D Walter, Sejun Park, Cigdem Capan, Robert G Surbella, Chuck Z Soderquist, Gabriel B Hall, Sergey I Sinkov, Jochen Autschbach, Herman Cho
Equatorial Electronic Structure in the Uranyl Ion: Cs2UO2Cl4 and Cs2UO2Br4. Inorganic chemistry (2021)
Osvaldo Ordoñez, Xiao-Juan Yu, Guang Wu, Jochen Autschbach, Trevor W Hayton
Synthesis and Characterization of Two Uranyl-Aryl "Ate" Complexes. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (19) (2021)
Greggory T Kent, Xiao-Juan Yu, Christophe Pauly, Guang Wu, Jochen Autschbach, Trevor W Hayton
Synthesis of Parent Acetylide and Dicarbide Complexes of Thorium and Uranium and an Examination of Their Electronic Structures. Inorganic chemistry 60 (20) (2021)
Xiao-Juan Yu, Dumitru-Claudiu Sergentu, Rulin Feng, Jochen Autschbach
Covalency of Trivalent Actinide Ions with Different Donor Ligands: Do Density Functional and Multiconfigurational Wavefunction Calculations Corroborate the Observed "Breaks"? Inorganic chemistry 60 (23) (2021)
Laura C Motta, Jochen Autschbach
Theoretical Prediction and Interpretation of 237Np Mössbauer Isomer Shifts. Journal of chemical theory and computation 17 (10) (2021)
Matteo Atzori, Herbert D Ludowieg, Á Valentín-Pérez, Miguel Cortijo, I Breslavetz, K Paillot, Patrick Rosa, Cyrille Train, Jochen Autschbach, Elizabeth A Hillard, Geert L J A Rikken
Validation of microscopic magnetochiral dichroism theory. Science advances 7 (17) (2021)
Kais Dhbaibi, Laura Abella, Sylvia Meunier-Della-Gatta, Thierry Roisnel, Nicolas Vanthuyne, Bassem Jamoussi, Grégory Pieters, Benoît Racine, Etienne Quesnel, Jochen Autschbach, Jeanne Crassous, Ludovic Favereau
Achieving high circularly polarized luminescence with push-pull helicenic systems: from rationalized design to top-emission CP-OLED applications. Chemical science 12 (15) (2021)
Rulin Feng, Xiao-Juan Yu, Jochen Autschbach
Spin-Orbit Natural Transition Orbitals and Spin-Forbidden Transitions. Journal of chemical theory and computation (2021)
Yusen Qiao, Gaurab Ganguly, Corwin H Booth, Jacob A Branson, Alexander S Ditter, Daniel J Lussier, Liane M Moreau, Dominic R Russo, Dumitru-Claudiu Sergentu, David K Shuh, Taoxiang Sun, Jochen Autschbach, Stefan G Minasian
Enhanced 5f-δ bonding in [U(C7H7)2]-: C K-edge XAS, magnetism, and ab initio calculations. Chemical communications (Cambridge, England) 57 (75) (2021)
Lenka Pallova, Etienne S Gauthier, Laura Abella, Marion Jean, Nicolas Vanthuyne, Vincent Dorcet, Laure Vendier, Jochen Autschbach, Jeanne Crassous, Stéphanie Bastin, Vincent César
Synthesis and Properties of Partially Saturated Fluorenyl-Derived [n]Helicenes Featuring an Overcrowded Alkene. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (28) (2021)
Kais Dhbaibi, Paola Matozzo, Laura Abella, Marion Jean, Nicolas Vanthuyne, Jochen Autschbach, Ludovic Favereau, Jeanne Crassous
Exciton coupling chirality in helicene-porphyrin conjugates. Chemical communications (Cambridge, England) 57 (82) (2021)
Osvaldo Ordoñez, Xiao-Juan Yu, Guang Wu, Jochen Autschbach, Trevor W Hayton
Homoleptic Perchlorophenyl "Ate" Complexes of Thorium(IV) and Uranium(IV). Inorganic chemistry 60 (16) (2021)
Rulin Feng, Thomas J Duignan, Jochen Autschbach
Electron-Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian. Journal of chemical theory and computation 17 (1) (2021)
Gaurab Ganguly, Herbert D Ludowieg, Jochen Autschbach
Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in [UX6]n- (X = Cl, Br; n = 1, 2). Journal of chemical theory and computation 16 (8) (2020)
Jiaxin Zhuang, Laura Abella, Dumitru-Claudiu Sergentu, Yang-Rong Yao, Meihe Jin, Wei Yang, Xingxing Zhang, Xiaomeng Li, Duo Zhang, Yiming Zhao, Xiaohong Li, Shuao Wang, Luis A Echegoyen, Jochen Autschbach, Ning Chen
Correction to "Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages". Journal of the American Chemical Society 142 (35) (2020)
Sitthichok Kasemthaveechok, Laura Abella, Marion Jean, Marie Cordier, Thierry Roisnel, Nicolas Vanthuyne, Thierry Guizouarn, Olivier Cador, Jochen Autschbach, Jeanne Crassous, Ludovic Favereau
Axially and Helically Chiral Cationic Radical Bicarbazoles: SOMO-HOMO Level Inversion and Chirality Impact on the Stability of Mono- and Diradical Cations. Journal of the American Chemical Society (2020)
Jeffrey D Sears, Dumitru-Claudiu Sergentu, Tessa M Baker, William W Brennessel, Jochen Autschbach, Michael L Neidig
The Exceptional Diversity of Homoleptic Uranium-Methyl Complexes. Angewandte Chemie (International ed. in English) 59 (32) (2020)
Etienne S Gauthier, Laura Abella, Nora Hellou, Benoît Darquié, Elsa Caytan, Thierry Roisnel, Nicolas Vanthuyne, Ludovic Favereau, Monika Srebro-Hooper, J A Gareth Williams, Jochen Autschbach, Jeanne Crassous
Long-Lived Circularly Polarized Phosphorescence in Helicene-NHC Rhenium(I) Complexes: The Influence of Helicene, Halogen, and Stereochemistry on Emission Properties. Angewandte Chemie (International ed. in English) 59 (22) (2020)
Yusen Qiao, Haolin Yin, Liane M Moreau, Rulin Feng, Robert F Higgins, Brian C Manor, Patrick J Carroll, Corwin H Booth, Jochen Autschbach, Eric J Schelter
Cerium(iv) complexes with guanidinate ligands: intense colors and anomalous electronic structures. Chemical science 12 (10) (2020)
Nidal Saleh, Debsouri Kundu, Nicolas Vanthuyne, Joanna Olesiak-Banska, Anna Pniakowska, Katarzyna Matczyszyn, Victoria Y Chang, Gilles Muller, J A Gareth Williams, Monika Srebro-Hooper, Jochen Autschbach, Jeanne Crassous
Dinuclear Rhenium Complexes with a Bridging Helicene-bis-bipyridine Ligand: Synthesis, Structure, and Photophysical and Chiroptical Properties. ChemPlusChem 85 (11) (2020)
Tian Jian, Xiaojuan Yu, David Dan, Thomas E Albrecht-Schmitt, Jochen Autschbach, John K Gibson
Gas-Phase Complexes of Americium and Lanthanides with a Bis-triazinyl Pyridine: Reactivity and Bonding of Archetypes for F-Element Separations. The journal of physical chemistry. A 124 (15) (2020)
Edoardo Apra, Eric J Bylaska, Wibe A de Jong, Niranjan Govind, Karol Kowalski, T P Straatsma, Marat Valiev, H J J van Dam, Yuri Alexeev, J Anchell, V Anisimov, F W Aquino, R Atta-Fynn, Jochen Autschbach, Nicholas P Bauman, J C Becca, D E Bernholdt, K Bhaskaran-Nair, S Bogatko, P Borowski, J Boschen, J Brabec, A Bruner, E Cauët, Y Chen, Gennady N Chuev, Christopher J Cramer, J Daily, M J O Deegan, Thom H Dunning, Michel Dupuis, K G Dyall, G I Fann, S A Fischer, A Fonari, H Früchtl, Soumen Ghosh, J Garza, N Gawande, Soumen Ghosh, K Glaesemann, Andreas W Götz, Jeff R Hammond, Volkhard Helms, E D Hermes, K Hirao, So Hirata, M Jacquelin, Lasse Jensen, B G Johnson, Hannes Jónsson, R A Kendall, M Klemm, Rika Kobayashi, V Konkov, S Krishnamoorthy, M Krishnan, Z Lin, R D Lins, R J Littlefield, Andrew James Logsdail, Kenneth Lopata, W Ma, A V Marenich, Jorge M Del Campo, Daniel Mejía-Rodríguez, J E Moore, J M Mullin, Takahito Nakajima, D R Nascimento, J A Nichols, P J Nichols, J Nieplocha, A Otero-de-la-Roza, B Palmer, Ajay Panyala, Teerapong Pirojsirikul, Bo Peng, Roberto Peverati, J Pittner, L Pollack, Ryan M Richard, P Sadayappan, George C Schatz, W A Shelton, D W Silverstein, D M A Smith, Thereza A Soares, Duo Song, Marcel Swart, H L Taylor, G S Thomas, V Tipparaju, Donald G Truhlar, K Tsemekhman, T Van Voorhis, Á Vázquez-Mayagoitia, Prakash Verma, O Villa, A Vishnu, K D Vogiatzis, Dunyou Wang, J H Weare, Mark J Williamson, T L Windus, K Woliński, A T Wong, Qin Wu, C Yang, Q Yu, M Zacharias, Zhiyong Zhang, Yan Zhao, R J Harrison
NWChem: Past, present, and future. The Journal of chemical physics 152 (18) (2020)
Laura Abella, Adam B Philips, Jochen Autschbach
The Sodium Anion Is Strongly Perturbed in the Condensed Phase Even Though It Appears Like a Free Ion in Nuclear Magnetic Resonance Experiments. The journal of physical chemistry letters 11 (3) (2020)
Laura Abella, Herbert D Ludowieg, Jochen Autschbach
Theoretical study of the Raman optical activity spectra of [ M ( en ) 3 ] 3 + with M = Co, Rh. Chirality 32 (6) (2020)
Gaurab Ganguly, Dumitru-Claudiu Sergentu, Jochen Autschbach
Ab Initio Analysis of Metal-Ligand Bonding in An(COT)2 with An=Th, U in Their Ground- and Core-Excited States. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (8) (2020)
Adam B Philips, Jochen Autschbach
Quadrupolar NMR Relaxation of Aqueous 127I-, 131Xe, and 133Cs+: A First-Principles Approach from Dynamics to Properties. Journal of chemical theory and computation 16 (9) (2020)
Dumitru-Claudiu Sergentu, Greggory T Kent, Selena L Staun, Xiaojuan Yu, Herman Cho, Jochen Autschbach, Trevor W Hayton
Probing the Electronic Structure of a Thorium Nitride Complex by Solid-State 15N NMR Spectroscopy. Inorganic chemistry 59 (14) (2020)
Joseph M Sperling, Evan J Warzecha, Cristian Celis-Barros, Dumitru-Claudiu Sergentu, Xiaoyu Wang, Bonnie E Klamm, Cory J Windorff, Alyssa N Gaiser, Frankie D White, Drake A Beery, Alexander T Chemey, Megan A Whitefoot, Brian N Long, Kenneth Hanson, Paul Kögerler, Manfred Speldrich, Eva Zurek, Jochen Autschbach, Thomas E Albrecht Schmitt
Compression of curium pyrrolidine-dithiocarbamate enhances covalency. Nature 583 (7816) (2020)

Jochen Autschbach.css-eqlu8i{font-size:small;padding-left:4px;} (J Autschbach)

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Jochen Autschbach (J Autschbach)