research | publications

| topics | PhD theses | talks |
 
Search for:
Quantum Chemistry only
Publication type:
Criteria:
Last journal publications
    (most recent first). Actual h-index: 44

The mechanism behind the photochromism and photomagnetism of type II biindenylidenediones: multiconfigurational, perturbative and density functional theory studies
Castro, Pedro J.; Reguero, Mar
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23, 17453-17465.
Synthesis and Characterization of Two Isomers of Th@C-82: Th@C-2v(9)-C-82 and Th@C-2(5)-C-82
Meng, Qingyu; Morales-Martinez, Roser; Zhuang, Jiaxin; Yao, Yang-Rong; Wang, Yaofeng; Feng, Lai; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Chen, Ning
INORGANIC CHEMISTRY, 2021, 60, 11496-11502.
Mapping the Electronic Structure and the Reactivity Trends for Stabilized alpha-Boryl Carbanions
Maza, Ricardo J.; Fernandez, Elena; Carbo, Jorge J.
CHEMISTRY-A EUROPEAN JOURNAL, 2021, 27, 12352-12361.
Decavanadate salts of piperidine and triethanolamine: A combined experimental and theoretical study
Zarroug, Rim; Abdallah, Anissa Haj; Guionneau, Philippe; Masip-Sanchez, Albert; Lopez, Xavier; Ayed, Brahim
JOURNAL OF MOLECULAR STRUCTURE, 2021, 1241, -.
Gating the conductance of extended metal atom chains: a computational analysis of Ru-3(dpa)(4)(NCS)(2) and [Ru-3(npa)(4)(NCS)(2)]
Spivak, Mariano; de Graaf, Coen; Arcisauskaite, Vaida; Lopez, Xavier
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23, 14836-14844.
An Ultra-Long-Lived Triplet Excited State in Water at Room Temperature: Insights on the Molecular Design of Tridecafullerenes
Ramos-Soriano, Javier; Perez-Sanchez, Alfonso; Ramirez-Barroso, Sergio; Illescas, Beatriz M.; Azmani, Khalid; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Hally, Cormac; Nonell, Santi; Garcia-Fresnadi
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, , -.
An Ultra-Long-Lived Triplet Excited State in Water at Room Temperature: Insights on the Molecular Design of Tridecafullerenes
Ramos-Soriano, Javier; Perez-Sanchez, Alfonso; Ramirez-Barroso, Sergio; Illescas, Beatriz M.; Azmani, Khalid; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Hally, Cormac; Nonell, Santi; Garcia-Fresnadi
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 60, 16109-16118.
Th@D-5h(6)-C-80: a highly symmetric fullerene cage stabilized by a single metal ion
Yan, Yingjing; Morales-Martinez, Roser; Zhuang, Jiaxin; Yao, Yang-Rong; Li, Xiaomeng; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Chen, Ning
CHEMICAL COMMUNICATIONS, 2021, , -.
Th@D-5h(6)-C-80: a highly symmetric fullerene cage stabilized by a single metal ion
Yan, Yingjing; Morales-Martinez, Roser; Zhuang, Jiaxin; Yao, Yang-Rong; Li, Xiaomeng; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Chen, Ning
CHEMICAL COMMUNICATIONS, 2021, 57, 6624-6627.
Understanding polyoxometalates as water oxidation catalysts through iron vs. cobalt reactivity
Azmani, Khalid; Besora, Maria; Soriano-Lopez, Joaquin; Landolsi, Meriem; Teillout, Anne-Lucie; de Oliveira, Pedro; Mbomekalle, Israel-Martyr; Poblet, Josep M.; Galan-Mascaros, Jose-Ramon
CHEMICAL SCIENCE, 2021, , -.
Unexpected formation of 1,2- and 1,4-bismethoxyl Sc3N@I-h-C-80 derivatives via regioselective anion addition: an unambiguous structural identification and mechanism study ((May, 10.1039/d1sc01178b, 2021)
Hu, Yajing; Yao, Yang-Rong; Liu, Xuechen; Yu, Ao; Xie, Xiaoming; Abella, Laura; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Akasaka, Takeshi; Peng, Ping; Zhang, Qianyan; Xie, Su-Yuan; Li, Fang-Fang;
CHEMICAL SCIENCE, 2021, 12, 8268-8268.
Influence of the crystal packing in singlet fission: one step beyond the gas phase approximation
Aguilar Suarez, Luis Enrique; de Graaf, Coen; Faraji, Shirin
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, , -.
Influence of the crystal packing in singlet fission: one step beyond the gas phase approximation
Aguilar Suarez, Luis Enrique; de Graaf, Coen; Faraji, Shirin
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23, 14164-14177.
Unexpected formation of 1,2-and 1,4-bismethoxyl Sc3N@I-h-C-80 derivatives via regioselective anion addition: an unambiguous structural identification and mechanism study
Hu, Yajing; Yao, Yang-Rong; Liu, Xuechen; Yu, Ao; Xie, Xiaoming; Abella, Laura; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Akasaka, Takeshi; Peng, Ping; Zhang, Qianyan; Xie, Su-Yuan; Li, Fang-Fang;
CHEMICAL SCIENCE, 2021, , -.
Unexpected formation of 1,2-and 1,4-bismethoxyl Sc3N@I-h-C-80 derivatives via regioselective anion addition: an unambiguous structural identification and mechanism study
Hu, Yajing; Yao, Yang-Rong; Liu, Xuechen; Yu, Ao; Xie, Xiaoming; Abella, Laura; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Akasaka, Takeshi; Peng, Ping; Zhang, Qianyan; Xie, Su-Yuan; Li, Fang-Fang;
CHEMICAL SCIENCE, 2021, 12, 8123-8130.
A New Class of Molecular Electrocatalysts for Hydrogen Evolution: Catalytic Activity of M3N@C-2n (2n=68, 78, and 80) Fullerenes
Santiago, Alain R. Puente; Sanad, Mohamed Fathi; Moreno-Vicente, Antonio; Ahsan, Md Ariful; Ceron, Maira R.; Yao, Yang-Rong; Sreenivasan, Sreeprasad T.; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Ec
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2021, 143, 6037-6042.
Peptide Hydrolysis by Metal (Oxa)cyclen Complexes: Revisiting the Mechanism and Assessing Ligand Effects
Norjmaa, Gantulga; Sole-Daura, Albert; Besora, Maria; Ricart, Josep M.; Carbo, Jorge J.
INORGANIC CHEMISTRY, 2021, 60, 808-816.
Characterization of a strong covalent Th3+-Th3+ bond inside an I-h(7)-C-80 fullerene cage
Zhuang, Jiaxin; Morales-Martinez, Roser; Zhang, Jiangwei; Wang, Yaofeng; Yao, Yang-Rong; Pei, Cuiying; Rodriguez-Fortea, Antonio; Wang, Shuao; Echegoyen, Luis; de Graaf, Coen; Poblet, Josep M.; Chen,
NATURE COMMUNICATIONS, 2021, 12, -.
Structural and quantitative analysis of water association in ethylammonium nitrate mixtures using soft modeling resolution of NIR spectra and molecular dynamics simulations
Suliany Rodriguez-Barrios, M.; Rodriguez-Fortea, Antonio; Varela, Luis M.; Salavera, Daniel; Soledad Larrechi, M.; Coronas, Alberto
JOURNAL OF MOLECULAR LIQUIDS, 2021, 327, -.
Computational study of the staircase molecular conductivity of polyoxovanadates adsorbed on Au(111)dagger
Notario-Estevez, Almudena; Lopez, Xavier; de Graaf, Coen
DALTON TRANSACTIONS, 2021, 50, 5540-5551.
Two Copper-Carbenes from One Diazo Compound
Alvarez, Maria; Besora, Maria; Molina, Francisco; Maseras, Feliu; Belderrain, Tomas R.; Perez, Pedro J.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2021, 143, 4837-4843.
Density functional theory study of single-molecule ferroelectricity in Preyssler-type polyoxometalates
Wang, Fei; Lang, Zhongling; Yan, Likai; Stroppa, Alessandro; Poblet, Josep M.; de Graaf, Coen
APL MATERIALS, 2021, 9, -.
Borata-Alkene Species as Nucleophilic Reservoir
Maza, Ricardo J.; Carbo, Jorge J.; Fernandez, Elena
ADVANCED SYNTHESIS & CATALYSIS, 2021, 363, 2274-2289.
Oxidative detoxification of nerve agent VX simulant by polyoxoniobate: Experimental and theoretical insights
Dong, Jing; Sun, Xiangrong; Zhen, Ni; Li, Zhen; Liu, Dan; Zou, Bo; Dai, Qipu; Chi, Yingnan; Chen, Shi-Lu; Poblet, Josep M.; Hu, Changwen
JOURNAL OF CATALYSIS, 2021, 394, 83-93.
Photoreduction Mechanism of CO2 to CO Catalyzed by a Three-Component Hybrid Construct with a Bimetallic Rhenium Catalyst
Wang, Fei; Neumann, Ronny; de Graaf, Coen; Poblet, Josep M.
ACS CATALYSIS, 2021, 11, 1495-1504.
Tuning Photoinduced Electron Transfer in POM-Bodipy Hybrids by Controlling the Environment: Experiment and Theory
Toupalas, Georgios; Karlsson, Joshua; Black, Fiona A.; Masip-Sanchez, Albert; Lopez, Xavier; Ben M
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 60, 6518-6525.
Reaction Pathway Discrimination in Alkene Oxidation Reactions by Designed Ti-Siloxy-Polyoxometalates
Zhang, Teng; Sole-Daura, Albert; Fouilloux, Hugo; Poblet, Josep M.; Proust, Anna; Carbo, Jorge J.; Guillemot, Geoffroy
CHEMCATCHEM, 2021, 13, 1220-1229.
U2N@I-h(7)-C-80: fullerene cage encapsulating an unsymmetrical U(IV)=N=U(v) cluster
Li, Xiaomeng; Rosello, Yannick; Yao, Yang-Rong; Zhuang, Jiaxin; Zhang, Xingxing; Rodriguez-Fortea, Antonio; de Graaf, Coen; Echegoyen, Luis; Poblet, Josep M.; Chen, Ning
CHEMICAL SCIENCE, 2021, 12, 282-292.
Discovery and Supramolecular Interactions of Neutral Palladium-Oxo Clusters Pd-16 and Pd-24
Bhattacharya, Saurav; Basu, Uttara; Haouas, Mohamed; Su, Pei; Espenship, Michael Forrester; Wang, Fei; Sole-Daura, Albert; Taffa, Dereje H.; Wark, Michael; Poblet, Josep M.; Laskin, Julia; Cadot, Emma
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 60, 3632-3639.
Lignocellulosic residues as catalysts for CO(2)fixation: complementary experimental and computational approaches
El Ouahabi, Mohamed Said; Bin Yeamin, Md; Rivas, Raquel; El Guemmout, Farid; Reguero, Mar; Masdeu-Bulto, Anna M.; Aghmiz, Ali
CELLULOSE, 2021, 28, 359-375.
Crystal Structure and DFT Calculations of Zn(II)-NN
Iksi, Siham; Guemmout, Farid El; Reguero, Mar; Masdeu-Bulto, Anna M.; Aghmiz, Ali
JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, 2021, 51, 432-437.
Insights from Adsorption and Electron Modification Studies of Polyoxometalates on Surfaces for Molecular Memory Applications.
Moors, Marco; Warneke, Jonas; Lopez, Xavier; de Graaf, Coen; Abel, Bernd; Monakhov, Kirill Yu
Accounts of chemical research, 2021, , -.
Characterization of a strong covalent Th3+-Th3+ bond inside an Ih(7)-C80 fullerene cage.
Zhuang, Jiaxin; Morales-Martinez, Roser; Zhang, Jiangwei; Wang, Yaofeng; Yao, Yang-Rong; Pei, Cuiying; Rodriguez-Fortea, Antonio; Wang, Shuao; Echegoyen, Luis; de Graaf, Coen; Poblet, Josep M; Chen, N
Nature communications, 2021, 12, 2372-2372.