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M

María Pilar de Lara‐Castells

consejo superior de investigaciones cientificas (csic)

26H指数
143论文数
2.0K被引数
收录论文 36
发表时间
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Cover Feature: Role of Anharmonicity and Bimetallic Intermixing in the IR and Raman Spectra of Cu n $_{n}$ and Pd n $_{n}$ Cu 6 − n $_{6-n}$ clusters ( n < 7 $n \lt 7$ ). Ab Initio Benchmarking of DFT (Small Struct. 5/2026)封面专题：非谐性和双金属互混在Cun和PdnCu6-n团簇（n < 7）的IR和拉曼光谱中的作用。DFT（Small Struct. 5/2026）的从头算基准测试
errSmall Structures
IF11.3
err2026-05-21
err0
errOAAI
errKatarzyna M. Krupka; Alexander O. Mitrushchenkov; María Pilar de Lara-Castells
err分享
err收藏
Role of Anharmonicity and Bimetallic Intermixing in the IR and Raman Spectra of Cun and PdnCu6-n) Clusters (n<7). Ab Initio Benchmarking of DFT非谐性和双金属互混对Cun和PdnCu6-n团簇（n<7）红外和拉曼光谱的影响。密度泛函理论的从头算基准测试
errSmall Structures
IF11.3
err2026-05-01
err0
errOAAI
errKrupka, Katarzyna M.; Mitrushchenkov, Alexander O.; de Lara-Castells, Maria Pilar
err分享
err收藏
Cover Feature: Ab Initio Benchmarking on Unsupported and Coronene-Supported Silver Atomic Clusters: Interplay Between Jahn–Teller Distortions and Fluxionality (Small Struct. 2/2026)封面故事：无支撑和花基支撑的银原子簇的从头算基准测试：Jahn–Teller畸变与流变性的相互作用（Small Struct. 2/2026）
errSmall Structures
IF11.3
err2026-02-08
err0
errOAAI
errKatarzyna M. Krupka; Berta Fernández; María Pilar de Lara-Castells
err分享
err收藏
Cluster-support and anharmonic effects in the infrared spectra of Cu5-coronene团簇支撑与非谐效应对Cu5-冠烯红外光谱的影响
errMOLECULAR PHYSICS
IF1.8
err2025-11-01
err0
PREAI
errKrupka, Katarzyna M.; Biczysko, Malgorzata; de Lara-Castells, Maria Pilar
err分享
err收藏
Ab Initio Benchmarking on Unsupported and Coronene-Supported Silver Atomic Clusters: Interplay Between Jahn–Teller Distortions and Fluxionality从头算基准测试研究无支撑和冠烯支撑的银原子团簇：Jahn–Teller畸变与流动性之间的相互作用
errSmall Structures
IF11.3
err2025-10-17
err0
errOAAI
errKatarzyna M. Krupka; Berta Fernández; María Pilar de Lara-Castells
err分享
err收藏
An Ab Initio Journey toward the Molecular-Level Understanding and Predictability of Subnanometric Metal Clusters从头开始对亚纳米金属簇的分子水平理解和可预测性的旅程
errSMALL STRUCTURES
IF11.3
err2024-06-30
err2
errOAAI
errde Lara-Castells, Maria Pilar
err分享
err收藏
Stability and Reversible Oxidation of Sub-Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2023-07-07
err9
errOAAI
errBuceta, David; Huseyinova, Shahana; Cuerva, Miguel; Lozano, Hector; Giovanetti, Lisandro J. J.; Ramallo-Lopez, Jose M.; Lopez-Caballero, Patricia; Zanchet, Alexandre; Mitrushchenkov, Alexander O. O.; Hauser, Andreas W. W.; Barone, Giampaolo; Huck-Iriart, Cristian; Escudero, Carlos; Hernandez-Garrido, Juan Carlos; Calvino, Jose Juan; Lopez-Haro, Miguel; de Lara-Castells, Maria Pilar; Requejo, Felix G.; Lopez-Quintela, M. Arturo
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err收藏
First-principles modelling of the new generation of subnanometric metal clusters: Recent case studies
errJOURNAL OF COLLOID AND INTERFACE SCIENCE
IF9.7
err2022-04-01
err15
errOAAI
errde Lara-Castells, Maria Pilar
err分享
err收藏
Mini Review: Quantum Confinement of Atomic and Molecular Clusters in Carbon Nanotubes
errFRONTIERS IN CHEMISTRY
IF4.2
err2021-12-08
err3
errOAAI
errde Lara-Castells, Maria Pilar; Mitrushchenkov, Alexander O.
err分享
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A Path Integral Molecular Dynamics Simulation of a Harpoon-Type Redox Reaction in a Helium Nanodroplet氦纳米液滴中鱼叉型氧化还原反应的路径积分分子动力学模拟
errMOLECULES
IF4.6
err2021-09-24
err12
errOAAI
errCastillo-Garcia, Alvaro; Hauser, Andreas W.; De Lara-Castells, Maria Pilar; Villarreal, Pablo
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err收藏
Computational Characterization of the Intermixing of Iron Triade (Fe, Co, and Ni) Surfaces and Sub-nanometric Clusters with Atomic Gold
errACS OMEGA
IF4.3
err2021-06-07
err6
errOAAI
errLopez-Caballero, Patricia; Garsed, Ricardo; Pilar de Lara-Castells, Maria
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err收藏
Ag5-induced stabilization of multiple surface polarons on perfect and reduced TiO2 rutile (110)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-10-22
err19
errOAAI
errLopez-Caballero, P.; Miret-Artes, S.; Mitrushchenkov, A. O.; De Lara-Castells, M. P.
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err收藏
Thermally Induced Diffusion and Restructuring of Iron Triade (Fe, Co, Ni) Nanoparticles Passivated by Several Layers of Gold
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2020-07-09
err16
errOAAI
errSchnedlitz, Martin; Knez, Daniel; Lasserus, Maximilian; Hofer, Ferdinand; Fernandez-Perea, Ricardo; Hauser, Andreas W.; de Lara-Castells, Maria Pilar; Ernst, Wolfgang E.
err分享
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New tools for the astrochemist: Multi-scale computational modelling and helium droplet-based spectroscopy Comment on: A never-ending story in the sky: The secrets ofchemical evolution by Cristina Puzzarini and Vincenzo Barone
errPHYSICS OF LIFE REVIEWS
IF14.3
err2020-03-01
err5
errOAAI
errPilar de Lara-Castells, Maria; Hauser, Andreas W.
err分享
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Exploring the properties of Ag5-TiO2 interfaces: stable surface polaron formation, UV-Vis optical response, and CO2 photoactivation
errJOURNAL OF MATERIALS CHEMISTRY A
IF9.5
err2020-01-01
err30
errOAAI
errLopez-Caballero, Patricia; Ramallo-Lopez, Jose M.; Giovanetti, Lisandro J.; Buceta, David; Miret-Artes, Salvador; Lopez-Quintela, M. Arturo; Requejo, Felix G.; de Lara-Castells, Maria Pilar
err分享
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On the Stability of Cu5 Catalysts in Air Using Multireference Perturbation Theory
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2019-10-16
err15
errOAAI
errZanchet, Alexandre; Lopez-Caballero, Patricia; Mitrushchenkov, Alexander O.; Buceta, David; Arturo Lopez-Quintela, Manuel; Hauser, Andreas W.; Pilar de lara-Castelle, Maria
err分享
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Exploring the Catalytic Properties of Unsupported and TiO2-Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2019-08-29
err49
errOAAI
errLopez-Caballero, Patricia; Hauser, Andreas W.; Pilar de Lara-Castells, Maria
err分享
err收藏
Effects of the Core Location on the Structural Stability of Ni-Au Core-Shell Nanoparticles
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2019-08-05
err30
errOAAI
errSchnedlitz, Martin; Fernandez-Perea, Ricardo; Knez, Daniel; Lasserus, Maximilian; Schiffmann, Alexander; Hofer, Ferdinand; Hauser, Andreas W.; Pilar de Lara-Castells, Maria; Ernst, Wolfgang E.
err分享
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Increasing the optical response of TiO2 and extending it into the visible region through surface activation with highly stable Cu5 clusters
errJOURNAL OF MATERIALS CHEMISTRY A
IF9.5
err2019-01-01
err39
errOAAI
errPilar de Lara-Castells, Maria; Hauser, Andreas W.; Ramallo-Lopez, Jose M.; Buceta, David; Giovanetti, Lisandro J.; Arturo Lopez-Quintela, M.; Requejo, Felix G.
err分享
err收藏
Helium and Argon Interactions with Gold Surfaces: Ab Initio-Assisted Determination of the He-Au Pairwise Potential and Its Application to Accommodation Coefficient Determination
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2018-06-15
err12
errOAAI
errLiao, Meng; Grenier, Romain; To, Quy-Dong; Pilar de Lara-Castells, Maria; Leonard, Celine
err分享
err收藏

研究方向

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合作学者
合作期刊
A
Andreas Hauser
H 指数: 67 · 论文数: 590
M
M. Arturo López‐Quintela
H 指数: 65 · 论文数: 588
B
Bartolomeo Civalleri
H 指数: 58 · 论文数: 246
H
Hermann Stoll
H 指数: 58 · 论文数: 199
H
Hermann Stoll
H 指数: 57 · 论文数: 254
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