RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids.

Autor: Ran YA; Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands., Sharma S; Engineering Thermodynamics, Process and Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands., Balestra SRG; Centro de Nanociencias y Tecnologías Sostenibles (CNATS), Universidad Pablo de Olavide, ES-41013 Sevilla, Spain., Li Z; Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, USA., Calero S; Department of Applied Physics, Eindhoven University of Technology, 5600MB Eindhoven, The Netherlands., Vlugt TJH; Engineering Thermodynamics, Process and Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands., Snurr RQ; Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, USA., Dubbeldam D; Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Sep 21; Vol. 161 (11).

Interchain-expanded extra-large-pore zeolites.

Autor: Gao ZR; Instituto de Ciencia de Materiales de Madrid (ICMM), CSIC, Madrid, Spain.; Department of Chemical and Biomolecular Engineering and Institute for NanoBioTechnology, Johns Hopkins University, Baltimore, MD, USA., Yu H; Instituto de Ciencia de Materiales de Madrid (ICMM), CSIC, Madrid, Spain., Chen FJ; State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, International Center of Future Science, Jilin University, Changchun, China., Mayoral A; Instituto de Nanociencia y Materiales de Aragón (INMA), CSIC-Universidad de Zaragoza, Zaragoza, Spain., Niu Z; State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, International Center of Future Science, Jilin University, Changchun, China., Niu Z; Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China., Li X; Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China., Deng H; Center for Excellence in Regional Atmospheric Environment, Key Laboratory of Urban Pollutant Conversion, Institute of Urban Environment, Chinese Academy of Sciences, Xiamen, China., Márquez-Álvarez C; Instituto de Catálisis y Petroleoquímica (ICP), CSIC, Madrid, Spain., He H; Center for Excellence in Regional Atmospheric Environment, Key Laboratory of Urban Pollutant Conversion, Institute of Urban Environment, Chinese Academy of Sciences, Xiamen, China.; State Key Joint Laboratory of Environment Simulation and Pollution Control, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing, China., Xu S; National Engineering Research Center of Lower-Carbon Catalysis Technology, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, China., Zhou Y; National Engineering Research Center of Lower-Carbon Catalysis Technology, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, China., Xu J; National Center for Magnetic Resonance in Wuhan, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan, China., Xu H; Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China., Fan W; Department of Chemical Engineering, University of Massachusetts, Amherst, MA, USA., Balestra SRG; Instituto de Ciencia de Materiales de Madrid (ICMM), CSIC, Madrid, Spain.; Departamento de Sistemas Físicos, Químicos y Naturales, Universidad Pablo de Olavide, Seville, Spain., Ma C; State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, China., Hao J; Spallation Neutron Source Science Center, Dongguan, China.; Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, China., Li J; State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, China. jian.li@nju.edu.cn., Wu P; Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China. pwu@chem.ecnu.edu.cn., Yu J; State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, International Center of Future Science, Jilin University, Changchun, China. jihong@jlu.edu.cn., Camblor MA; Instituto de Ciencia de Materiales de Madrid (ICMM), CSIC, Madrid, Spain. macamblor@icmm.csic.es.

Publikováno v: Nature [Nature] 2024 Apr; Vol. 628 (8006), pp. 99-103. Date of Electronic Publication: 2024 Mar 27.

TAMOF-1 as a Versatile and Predictable Chiral Stationary Phase for the Resolution of Racemic Mixtures.

Autor: Núñez-Rico JL; Institute of Chemical Research of Catalonia (ICIQ-CERCA) and the Barcelona Institute of Science and Technology (BIST), Av. Països Catalans 16, 43007 Tarragona, Spain.; Department of Inorganic and Organic Chemistry and the Institute of Nanoscience and Nanotechnology (IN2UB), Universitat de Barcelona (UB), C/Martí i Franqués 1-11, 08028 Barcelona, Spain., Cabezas-Giménez J; Institute of Chemical Research of Catalonia (ICIQ-CERCA) and the Barcelona Institute of Science and Technology (BIST), Av. Països Catalans 16, 43007 Tarragona, Spain.; Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili (URV), C/Marcel lí Domingo s/n, 43007 Tarragona, Spain., Lillo V; Institute of Chemical Research of Catalonia (ICIQ-CERCA) and the Barcelona Institute of Science and Technology (BIST), Av. Països Catalans 16, 43007 Tarragona, Spain., Balestra SRG; Materials Science Institute of Madrid, Spanish National Research Council (ICMM-CSIC), C/Sor Juana Inés de la Cruz, 3, 28049 Madrid, Spain.; Departamento de Sistemas Físicos, Químicos y Naturales, Universidad Pablo de Olavide, Ctra. Utrera km 1, 41013 Seville, Spain., Galán-Mascarós JR; Institute of Chemical Research of Catalonia (ICIQ-CERCA) and the Barcelona Institute of Science and Technology (BIST), Av. Països Catalans 16, 43007 Tarragona, Spain.; Catalan Institution for Research and Advanced Studies (ICREA), Pg. Lluís Companys 23, 08010 Barcelona, Spain., Calero S; Materials Simulation and Modelling, Department of Applied Physics, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands., Vidal-Ferran A; Department of Inorganic and Organic Chemistry and the Institute of Nanoscience and Nanotechnology (IN2UB), Universitat de Barcelona (UB), C/Martí i Franqués 1-11, 08028 Barcelona, Spain.; Catalan Institution for Research and Advanced Studies (ICREA), Pg. Lluís Companys 23, 08010 Barcelona, Spain.

Publikováno v: ACS applied materials & interfaces [ACS Appl Mater Interfaces] 2023 Aug 23; Vol. 15 (33), pp. 39594-39605. Date of Electronic Publication: 2023 Aug 14.

Transferable Classical Force Field for Pure and Mixed Metal Halide Perovskites Parameterized from First-Principles.

Autor: Seijas-Bellido JA; Área de Química Física, Universidad Pablo de Olavide, Seville, 41013, Spain., Samanta B; Department of Materials Science and Engineering, Technion-Israel Institute of Technology, Haifa, 3200003, Israel., Valadez-Villalobos K; Área de Química Física, Universidad Pablo de Olavide, Seville, 41013, Spain., Gallardo JJ; Departamento de Química Física, Facultad de Ciencias, Universidad de Cádiz, Puerto Real, Cádiz E-11510, Spain., Navas J; Departamento de Química Física, Facultad de Ciencias, Universidad de Cádiz, Puerto Real, Cádiz E-11510, Spain., Balestra SRG; Área de Química Física, Universidad Pablo de Olavide, Seville, 41013, Spain.; Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas (ICMM-CSIC) c/Sor Juana Inés de la Cruz 3, Madrid, 28049, Spain., Madero Castro RM; Área de Química Física, Universidad Pablo de Olavide, Seville, 41013, Spain., Vicent-Luna JM; Materials Simulation and Modelling, Department of Applied Physics, Eindhoven University of Technology, P.O. Box 513, Eindhoven, 5600MB, The Netherlands., Tao S; Materials Simulation and Modelling, Department of Applied Physics, Eindhoven University of Technology, P.O. Box 513, Eindhoven, 5600MB, The Netherlands., Toroker MC; Department of Materials Science and Engineering, Technion-Israel Institute of Technology, Haifa, 3200003, Israel., Anta JA; Área de Química Física, Universidad Pablo de Olavide, Seville, 41013, Spain.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2022 Dec 26; Vol. 62 (24), pp. 6423-6435. Date of Electronic Publication: 2022 May 16.

Separation of Volatile Organic Compounds in TAMOF-1.

Autor: González-Galán C; Department of Physical, Chemical, and Natural Systems, Universidad Pablo de Olavide, Ctra. Utrera Km 1, ES-41013 Seville, Spain., de Fez-Febré M; Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology (BIST), Av. Països Catalans 16, ES-43007 Tarragona, Spain.; Departament de Química Física I Inorgànica, Universitat Rovira i Virgili, Marcel. Lí Domingo 1, 43007 Tarragona, Spain., Giancola S; Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology (BIST), Av. Països Catalans 16, ES-43007 Tarragona, Spain., González-Cobos J; Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology (BIST), Av. Països Catalans 16, ES-43007 Tarragona, Spain., Vidal-Ferran A; Catalan Institution for Research and Advanced Studies (ICREA), Passeig Lluis Companys 23, ES-08010 Barcelona, Spain.; Department of Inorganic and Organic Chemistry, University of Barcelona, C. Martí i Franquès 1-11, 08028 Barcelona, Spain., Galán-Mascarós JR; Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology (BIST), Av. Països Catalans 16, ES-43007 Tarragona, Spain.; Catalan Institution for Research and Advanced Studies (ICREA), Passeig Lluis Companys 23, ES-08010 Barcelona, Spain., Balestra SRG; Department of Physical, Chemical, and Natural Systems, Universidad Pablo de Olavide, Ctra. Utrera Km 1, ES-41013 Seville, Spain.; Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas (ICMM-CSIC), c/ Sor Juana Inés de La Cruz, 3, 28049 Madrid, Spain., Calero S; Department of Physical, Chemical, and Natural Systems, Universidad Pablo de Olavide, Ctra. Utrera Km 1, ES-41013 Seville, Spain.; Materials Simulation and Modelling, Department of Applied Physics, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands.

Publikováno v: ACS applied materials & interfaces [ACS Appl Mater Interfaces] 2022 Jul 13; Vol. 14 (27), pp. 30772-30785. Date of Electronic Publication: 2022 Jul 01.