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Breaking the Ceiling of Boron‐Boron Bonds: Understanding and Fine‐Tuning Basicity in Diborane(4) Complexes
作者Manuel Yáñez; Otilia Mó; M. Merced Montero‐Campillo; Ibon Alkorta
作者单位1. Departamento de Química, Facultad de Ciencias Universidad Autónoma de Madrid, Campus de Excelencia UAM‐CSIC Madrid Spain; 2. Institute for Advanced Research in Chemical Sciences (IAdChem), Facultad de Ciencias Universidad Autónoma de Madrid, Campus de Excelencia UAM‐CSIC Madrid Spain; 3. Instituto de Química Médica y Biomedicina (IQMB), CSIC Madrid Spain
A Graph‐Based Machine Learning Framework to Assign Empirical Interaction Parameters for Novel Molecules
作者Yao Fu; Martin Stroet; Megan L. O'Mara
作者单位1. Australian Institute for Bioengineering and Nanotechnology, The University of Queensland St Lucia Queensland Australia; 2. ARC Centre of Excellence in Quantum Biotechnology The University of Queensland St Lucia Queensland Australia; 3. School of Chemistry and Molecular Biosciences The University of Queensland St Lucia Queensland Australia
Benchmark Reference Data and Computational Protocols for Predicting Excitation Energies of Thioindigoid Photoswitches
作者Elias Harrer; Carolin Müller; Dirk Zahn
作者单位1. Chair of Theoretical Chemistry Friedrich‐Alexander‐Universität Erlangen‐Nürnberg Erlangen Germany; 2. Computer Chemistry Center, CCC Friedrich‐Alexander‐Universität Erlangen‐Nürnberg Erlangen Germany
Boosting CO 2 Hydrogenation to Formic Acid Through Secondary Metal Promotion in Fe 3 O ‐Based MOF Catalysts
作者Pavee Apilardmongkol; Manussada Ratanasak; Sirilak Kongkaew; Wilasinee Santiwarodom; Thanawit Kuamit; Tatiya Chokbunpiam; Fadjar Mulya; Thanyada Rungrotmongkol; Jun‐ya Hasegawa; Yasuteru Shigeta; Vudhichai Parasuk
作者单位1. Center of Excellence in Computational Chemistry, Department of Chemistry Faculty of Science, Chulalongkorn University Bangkok Thailand; 2. Center for Computational Sciences, University of Tsukuba Ibaraki Japan; 3. Center of Excellence in Biocatalyst and Sustainable Biotechnology, Department of Biochemistry, Faculty of Science Chulalongkorn University Bangkok Thailand; 4. Department of Chemistry Faculty of Science, Ramkhamhaeng University Bangkok Thailand; 5. Nanotechnology Engineering Program, Faculty of Advanced Technology and Multidiscipline, Universitas Airlangga Surabaya Indonesia; 6. Program in Bioinformatics and Computational Biology, College of Interdisciplinary and Integrative Studies, Chulalongkorn University Bangkok Thailand; 7. Institute for Catalysis, Hokkaido University Sapporo Hokkaido Japan
CO and NO Detection by MN 4 @ SWCNT in Background Gases: Multiscale DFT , Microkinetic, Boltzmann Transport Study
作者Adhitya Gandaryus Saputro; Ira Puspitasari; Dicky Setianto; Farrel Dzaudan Naufal; Imran Shakir; Chin‐Sung Hsiao; Febdian Rusydi
作者单位1. Quantum and Nano Technology Research Group Bandung Institute of Technology Bandung Indonesia; 2. Research Center for Nanosciences and Nanotechnology Institut Teknologi Bandung Bandung Indonesia; 3. Information Systems Study Program, Faculty of Science and Technology Universitas Airlangga Surabaya Indonesia; 4. Research Center for Quantum Engineering and Bio‐Medical Physics, Faculty of Science and Technology Universitas Airlangga Surabaya Indonesia; 5. Department of Physics, Faculty of Science Islamic University of Madinah Madinah Saudi Arabia; 6. Department of Computer Science and Information Engineering, College of Information and Electrical Engineering Asia University Taichung Taiwan; 7. Department of Physics, Faculty of Science and Technology Universitas Airlangga Surabaya Indonesia
Predicting the Stepwise Growth of Lithium Clusters Around Sulfur Species (S and S 2 ) From the Topology of the Electron Localization Function
作者Mohammad Esmaïl Alikhani
作者单位1. Sorbonne Université, CNRS, De la Molécule Aux Nano‐Objets: Réactivité, Interactions et Spectroscopies, MONARIS Paris France
DL_FFLUX Refactored: Accelerating Quantum Chemical Topology Simulations With Optimized Parallelization
作者Mohamadhosein Nosratjoo; Michael K. Bane; Paul L. A. Popelier
作者单位1. Department of Chemistry The University of Manchester Manchester UK; 2. High End Compute LTD Manchester UK; 3. Department of Computing and Mathematics Manchester Metropolitan University Manchester UK
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