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Patrizia Calaminici

cinvestav - centro de investigacion y de estudios avanzados del instituto politecnico nacional

29H指数
156论文数
3.6K被引数
收录论文 59
发表时间
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Theoretical study of the first benzene hydrogenation reaction on MoxCy (x=14, 20, 30, 60; y=7, 10, 15, 30) molybdenum carbide clusters钼碳化物团簇MoxCy（x=14，20，30，60；y=7，10，15，30）上首个苯加氢反应的理论研究
errJOURNAL OF CHEMICAL SCIENCES
IF2
err2025-11-26
err0
PREAI
errCruz-Olvera, D.; Calaminici, P.; Koster, A. M.
err分享
err收藏
A Review of Global Optimization Methods for Molecular Structures: Algorithms, Applications and Perspectives分子结构全局优化方法综述：算法、应用与展望
errJournal of Computational Chemistry
IF4.8
err2025-10-20
err0
errOAAI
errJorge Alberto Sanchez Alvarez; Patrizia Calaminici
err分享
err收藏
Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following约束结构最小化在超球面上的最小能量路径跟踪
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-04-01
err0
errOAAI
errAlvarez, Jorge Alberto Sanchez; Lopez-Sosa, Luis; Koster, Andreas M.; Calaminici, Patrizia
err分享
err收藏
Metal Dimers-Doped h-BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2025-02-11
err0
errOAAI
errCruz-Martinez, H.; Rojas-Chavez, H.; Santiago-Silva, L.; Lopez-Sosa, L.; Calaminici, P.
err分享
err收藏
Benzene Methylation by Methyl Mercaptan over Acidic Chabazite: Concerted or Stepwise Mechanism?
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2024-04-22
err1
PREAI
errGaumard, Robin; Guesmi, Hazar; Calaminici, Patrizia; Koster, Andreas; Samaniego Rojas, Juan Diego; Mineva, Tzonka
err分享
err收藏
Theoretical study of PdNi and PdCu clusters embedded on graphene modified by monovacancy and nitrogen doping
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-04-16
err1
PREAI
errOrtiz-Vazquez, E. A.; Montejo-Alvaro, F.; Cruz-Martinez, H.; Calaminici, P.
err分享
err收藏
Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce4-xNixO8-x (x=1, 2, 3)
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-03-29
err2
errOAAI
errHerrera, Lizandra Barrios; Lourenco, Maicon Pierre; Hostas, Jiri; Calaminici, Patrizia; Koester, Andreas M.; Tchagang, Alain; Salahub, Dennis R.
err分享
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Cycloaddition reactions via on water protocol reactions: A density functional theory study
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2023-12-06
err0
errOAAI
errLopez-Sosa, L.; Calaminici, P.
err分享
err收藏
How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-11-10
err4
PREAI
errHostas, Jiri; Perez-Becerra, Kevin O.; Calaminici, Patrizia; Barrios-Herrera, Lizandra; Lourenco, Maicon Pierre; Tchagang, Alain; Salahub, Dennis R.; Koster, Andreas M.
err分享
err收藏
Cartesian constraints in QM/MM optimizations
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2023-08-28
err3
errOAAI
errLopez-Sosa, L.; Calaminici, P.; Koster, A. M.
err分享
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QMLMaterialA Quantum Machine Learning Software for Material Design and Discovery
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-08-15
err7
PREAI
errLourenco, Maicon Pierre; Herrera, Lizandra Barrios; Hostas, Jiri; Calaminici, Patrizia; Koester, Andreas M.; Tchagang, Alain; Salahub, Dennis R.
err分享
err收藏
One-Pot Graphene Supported Pt3Cu Nanoparticles-From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst
errMOLECULES
IF4.6
err2023-06-28
err1
errOAAI
errGalindo-Uribe, Carlos Daniel; Geudtner, Gerald; Calaminici, Patrizia; Solorza-Feria, Omar
err分享
err收藏
GAMaterial-A genetic-algorithm software for material design and discovery
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2022-11-29
err12
PREAI
errLourenco, Maicon Pierre; Hostas, Jiri; Herrera, Lizandra Barrios; Calaminici, Patrizia; Koster, Andreas M.; Tchagang, Alain; Salahub, Dennis R.
err分享
err收藏
1H NMR global diatropicity in copper hydride complexes
errNANOSCALE
IF5.1
err2022-01-01
err3
errOAAI
errLopez-Estrada, Omar; Torres-Moreno, Jorge L.; Zuniga-Gutierrez, Bernardo; Calaminici, Patrizia; Malola, Sami; Koster, Andreas M.; Hakkinen, Hannu
err分享
err收藏
Self-Consistent Auxiliary Density Perturbation Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-10-28
err6
PREAI
errDelesma, Francisco A.; Delgado-Venegas, Rogelio, I; Salahub, Dennis R.; del Campo, Jorge M.; Pedroza-Montero, Jesus N.; Calaminici, Patrizia; Koster, Andreas M.
err分享
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First-principle study of the structures, growth pattern, and properties of (Pt3Cu)n, n=1-9, clusters
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-04-15
err9
PREAI
errDaniel Galindo-Uribe, Carlos; Calaminici, Patrizia; Cruz-Martinez, Heriberto; Cruz-Olvera, Domingo; Solorza-Feria, Omar
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Variational fitting of the Fock exchange potential with modified Cholesky decomposition
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-10-05
err4
PREAI
errNain Pedroza-Montero, Jesus; Antonio Delesma, Francisco; Luis Morales, Jose; Calaminici, Patrizia; Koster, Andreas M.
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Catalytic activity trends from pure Pd nanoclusters to M@PdPt (M = Co, Ni, and Cu) core-shell nanoclusters for the oxygen reduction reaction: A first-principles analysis
errINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
IF8.3
err2020-05-01
err17
PREAI
errCruz-Martinez, H.; Tellez-Cruz, M. M.; Solorza-Feria, O.; Calaminici, P.; Medina, D., I
err分享
err收藏
Variational Density Fitting with a Krylov Subspace Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-03-29
err15
PREAI
errPedroza-Montero, Jesus N.; Luis Morales, Jose; Geudtner, Gerald; Alvarez-Ibarra, Aurelio; Calaminici, Patrizia; Koster, Andreas M.
err分享
err收藏
NiPdPt trimetallic nanoparticles as efficient electrocatalysts towards the oxygen reduction reaction
errINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
IF8.3
err2019-05-01
err24
PREAI
errCruz-Martinez, H.; Tellez-Cruz, M. M.; Rojas-Chavez, H.; Ramirez-Herrera, C. A.; Calaminici, P.; Solorza-Feria, O.
err分享
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研究方向

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合作学者
合作期刊
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Hannu Häkkinen
H 指数: 88 · 论文数: 526
D
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H 指数: 74 · 论文数: 410
N
Nino Russo
H 指数: 67 · 论文数: 658
T
Tucker Carrington
H 指数: 63 · 论文数: 353
S
Shiv N. Khanna
H 指数: 62 · 论文数: 477
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