• R. Gaumard, H. Guesmi, P. Calaminici, A.M. Köster, J.D. Samaniego Rojas, T. Mineva, Benzene Methylation by Methyl Mercaptan over Acidic Chabazite: Concerted or Step-Wise Mechanism? J. Phys. Chem. C, 128 7115 (2024); https://doi.org/10.1021/acs.jpcc.4c01048

• E. A. Ortiz-Vázquez, F. Montejo-Alvaro, H. Cruz-Martínez, P. Calaminici, Theoretical study of PdNi and PdCu clusters embedded on graphene modified by monovacancy and nitrogen doping, J. Comp. Chem., 45 1744 (2024); DOI: 10.1002/jcc.27371

• L. Barrios Herrera, M.P. Lourenço, J. Hostaš, P. Calaminici, A.M. Köster, A. Tchagang, D.R. Salahub, Active-Learning for Global Optimization of Ni-Ceria Nanoparticles: The case of Ce_4-xNi_xO_8-x (x=1,2,3), J. Comp. Chem., 45 1643 (2024); DOI: 10.1002/jcc.27346

• A. Luna-Valenzuela, J.N. Pedroza-Montero, A.M. Köster, P. Calaminici, L.E. Gálvez-González, A. Posada-Amarillas, Pd₈ Cluster: Too Small to Melt? A BOMD Study, J. Phys. Chem. A, 128 572 (2024); DOI: https://pubs.acs.org/doi/10.1021/acs.jpca.3c06173

• L. López-Sosa, P. Calaminici, Cycloaddition Reactions Via “on Water” Protocol Reactions: A Density Functional Theory Study, J. Comput. Chem., 45 595 (2024); DOI:10.1002/jcc.27268

• C. Galindo-Uribe, J.L. Reyes Rodríguez, O. Solorza-Feria, P. Calaminici, Graphene Synthesis via Liquid Phase Exfoliation: Synthetic Approaches Towards an Enhanced Nanoparticle Support, in Nano-electrocatalyst for Oxygen Reduction Reaction: Fundamentals to Field Applications Chapter 4, p. 105-123, edited by O. Solorza Feria, K. Sathish Kumar, CRC Press, Taylor & Francis Group and Science Publishers, (2024); DOI: 10.1201/9781003334903-5

• J. Hostaš, K.O. Pérez-Becerra, P. Calaminici, L. Barrios-Herrera, M.P. Lourenço, A. Tchagang, D.R. Salahub, A.M. Köster, How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo₄C₂, J. Chem. Phys., 159 (18) 184301-14 (2023); DOI:https://doi.org/10.1063/5.0169409

• M.P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A.M. Köster, A. Tchagang, D.R. Salahub, QMLMaterial – A Quantum Machine Learning Software for Material Design and Discovery, J. Chem. Theory Comput., 19 (17) 5999–6010 (2023); DOI: https://doi.org/10.1021/acs.jctc.3c00566

• L. López-Sosa, P. Calaminici, A.M. Köster, Cartesian Constraints in QM/MM Optimizations, J. Comput. Chem., 44 (30) 2358–2368 (2023); DOI: https://doi.org/10.1002/jcc.27202

• E.P. Sánchez-Rodríguez, G. Santos-López, H. Cruz-Martínez, P. Calaminici, D.I. Medina, Pd₂ and CoPd dimers/N-doped graphene sensors with enhanced sensitivity for CO detection: A first-principles study. J. Mol. Mod., 29 252 (2023); DOI: https://doi.org/10.1007/s00894-023-05657-7

• C. Galindo-Uribe, G. Geudtner, P. Calaminici, O. Solorza-Feria, One-Pot Graphene Supported Pt₃Cu Nanoparticles—From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst, Molecules, 28, 5072 (2023); DOI: https://doi.org/10.3390/molecules28135072

• C. Galindo-Uribe, P. Calaminici, O. Solorza-Feria, First-Principle Investigation of Structures and Energy Properties of (Pt₃Cu)_(n), n=10-11 Clusters, Theor. Chem. Acc., 142, 23 (2023); DOI: https://doi.org/10.1007/s00214-023-02963-4

• H. Cruz-Martínez, E.A. Ortiz-Vázquez, H. Rojas-Chávez, P. Calaminici, On the Ground State Structures of Bimetallic Ni_mCu_n (m + n ≤ 6) Clusters and Their Reactivity toward O₂, General Chemistry, 9, 220012 (2023); DOI: 10.21127/yaoyigc20220012.

• M.P. Lourenço, J. Hostaš, L. Barrios Herrera, P. Calaminici, A.M. Köster, A. Tchagang, D.R. Salahub, GAMaterial – A Genetic-Algorithm Software for Material Design & Discovery, J. Comput. Chem., 44, 814 (2023) published on-line; DOI: 10.1002/jcc.27043

• D. Ruiz Villalobos, L. López-Sosa, B. García-Hilerio, P. Calaminici, H. Cruz-Martínez, Stability and activity of PdCu clusters embedded on pyridinic N-doped graphene: a density functional theory investigation, Mol. Phys., 121, e2192826 (2023); DOI10.1080/00268976.2023.2192826

• M.P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A.M. Köster, A. Tchagang, D.R. Salahub, Automatic structural elucidation of vacancies in materials by active learning, Phys. Chem. Chem. Phys., 24 , 25227 (2022); DOI: 10.1039/d2cp02585j

• A.M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A.V. Arbuznikov, P. Ayers, E.J. Baerends, V. Barone, P. Calaminici, E. Cances, E.A. Carter, P.K. Chattaraj, H. Chermette, I. Ciofini, T.D. Crawford, F. De Proft, J. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P.M.W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H.J. Jensen, E.R. Johnson, R.O. Jones, M. Kaupp, A. Koster, L. Kronik, A.I. Krylov, S. Kvaal, A. Laestadius, M.P. Levy, M. Lewin, S.B. Liu, P.-F. Loos, N.T. Maitra, F. Neese, J. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. Salahub, M. Scheffler, P. Schwerdtfeger, V.N. Staroverov, J. Sun, E. Tellgren, D.J. Tozer, S. Trickey, C.A. Ullrich, A. Vela, G. Vignale, T.A. Wesolowski, X. Xu, W. Yang, DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science, Phys. Chem. Chem. Phys., 24 28700 (2022) - selected article for the Themed Collection 2022 PCCP HOT Articles; DOI: 10.1039/d2cp02827a

• O. López-Estrada, J.L. Torres-Moreno, B. Zuniga-Gutierrez, P. Calaminici, S. Malola, A.M. Köster, H. Häkkinen, 1 H NMR global diatropicity in copper hydride complexes Nanoscale, 14 12668 (2022); DOI:10.1039/D2NR02415B

• H. Cruz-Martínez, H. Rojas-Chávez, M.A. Valdés-Madrigal, L. López-Sosa, P. Calaminici, Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study,Theo. Chem. Acc., 141 (9) 46 (2022); DOI:10.1007/s00214-022-02904-7

• C. Galindo-Uribe, P. Calaminici, O. Solorza-Feria, An overview of the synthesis of graphene by liquid-phase exfoliation: mechanisms, factors, and techniques, Revista Uniciencia, 36 (1) 545 (2022); DOI: https://dx.doi.org/10.15359/ru.36-1.35

• M.P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A.M. Köster, A. Tchagang, D.R. Salahub, A new active learning approach for adsorbate–substrate structural elucidation in silico, J. Mol. Model., 28 (6) 1 (2022); DOI: 10.1007/s00894-022-05173-0

• L. López-Sosa, J.A. Sanchez-Álvarez, P. Calaminici, Isomerization reactions of the Cu₁₅V⁺ cluster: A Density functional theory study, J. Phys. Chem. A, 126 (16) 2463 (2022); DOI:10.1021/acs.jpca.2c00686

• J.N. Pedroza-Montero, P. Calaminici, A.M Köster, First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES, Theor. Chem. Acc., 141 7 (2022); DOI: 10.1007/s00214-021-02864-4

• J.D. Samaniego-Rojas, L.I. Hernández-Segura, L. López-Sosa, R.I. Delgado-Venegas, B. Gomez, J.C. Lambry, A. de la Lande, T. Mineva, J. Alejandre, B.A. Zúñiga-Gutiérrez, R. Flores-Moreno, P. Calaminici, G. Geudtner, A.M. Köster, QM/MM with Auxiliary DFT in deMon2k, in Multiscale Dynamics Simulations: Nano- and Nano-bio Systems in Complex Environments, Chapter 1, p. 1-54, edited by D.R. Salahub, D. Wei, Royal Society of Chemistry, ISBN: 978-1-83916-178-0 (2022)

• F.A. Delesma, R.I. Delgado-Venegas, D.R. Salahub, J.M. del Campo, J.N. Pedroza-Montero, P. Calaminici, A.M. Köster, Self-Consistent Auxiliary Density Perturbation Theory, J. Chem. Theory and Comput., 17 6934 (2021); DOI: 10.1021/acs.jctc.1c00713

• M.P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A.M. Köster, A. Tchagang, D.R. Salahub, Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters, Theor. Chem. Acc. 140 (8) 116 (2021)

• J.A. Martínez-Espinosa, H. Cruz-Martínez, P. Calaminici, D.I. Medina, Structures and properties of Co_13–xCu_x (x= 0–13) nanoclusters and their interaction with pyridinic N₃-doped graphene nanoflake, Physica E: Low-dimensional Systems and Nanostructures, 134 114858 (2021)

• C.D. Galindo-Uribe, P. Calaminici, H. Cruz-Martínez, D. Cruz-Olvera, O. Solorza-Feria, First-principle study of the structures, growth pattern, and properties of (Pt₃Cu)_(n), n=1-9, clusters, J. Chem. Phys., 154 154302 (2021)

• H. Cruz-Martínez, A. Cervantes-Flores, O. Solorza-Feria, D.I. Medina, P. Calaminici, On the growth behavior, structures, energy, and magnetic properties of bimetallic M_nPd_n (M = Co, Ni; n=1-10) clusters, Theor. Chem. Acc., 140 45 (2021)

• J. Pedroza-Montero, F. Delesma, J. Morales, P. Calaminici, A.M. Köster, Variational Fitting of the Fock Exchange Potential with Modified Cholesky Decomposition, J. Chem. Phys., 153 134112 (2020)

• H. Cruz-Martínez, O. Solorza-Feria, P. Calaminici, D.I. Medina, On the structural, energetic, and magnetic properties of M@Pd (M = Co, Ni, and Cu) core–shell nanoclusters and their comparison with pure Pd nanoclusters, J. Magn. Magn. Mat. 508 166844 (2020)

• J.N. Pedroza-Montero, J.L. Morales, G. Geudtner, A. Alvarez-Ibarra, P. Calaminici, A.M. Köster, Variational Density Fitting with a Krylov Subspace Method, J. Chem. Theory and Comput. 16 2965 (2020)

• H. Cruz-Martínez, M.M. Tellez-Cruz, O. Solorza-Feria, P. Calaminici, D.I. Medina, 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, Int. J. of Hydrogen Energy, 45 1-9 (2020); DOI: 10.1016/j.ijhydene.2019.08.245

• L. López-Sosa, H. Cruz-Martínez, O. Solorza-Feria, P. Calaminici, Nickel and copper doped palladium clusters from a first-principle investigation, Int. J. Quantum Chem., 119 1-13 (2019); DOI: 10.1002/qua.26013

• S. Pérez-Figueroa, P. Calaminici, A.M. Köster, A Hybrid ADFT study of the C₁₀₄ and C₁₀₆ IPR Isomers, J. Phys. Chem. A, 123 4565 (2019); DOI: 10.1021/acs.jpca.9b00665

• R.I. Delgado-Venegas, P. Calaminici, A.M. Köster, Mixed second and third energy derivatives from auxiliary density perturbation theory, Mol. Phys. 117 1367 (2019)

• H. Cruz-Martínez, M.M. Tellez-Cruz, H. Rojas-Chávez, C.A. Ramírez-Herrera, P. Calaminici, O. Solorza-Feria, NiPdPt trimetallic nanoparticles as efficient electrocatalyst towards the oxygen reduction reaction, Int. J. of Hydrogen Energy, 44 12463 (2019)

• A. de la Lande, A. Alvarez-Ibarra, K. Hasnaoui, F. Cailliez, X. Wu, T. Mineva, J. Cuny, P. Calaminici, L. López-Sosa, G. Geudtner, I. Navizet, C. Garcia Iriepa, D.R. Salahub, A.M. Köster, Molecular Simulations with in-deMon2k QM/MM, a Tutorial Review, Molecules 24 1653 (2019); http://doi.org/10.3390/molecules24091653

• F.A. Delesma, G. Geudtner, D. Mejia-Rodríguez, P. Calaminici, A.M. Köster, Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange, J. Chem. Theory and Comput., 14 5608 (2018); DOI: 10.1021/acs.jctc.8b00436

• J.R. Gómez-Pérez, F.A. Delesma, P. Calaminici, A.M. Köster, Accuracy of Auxiliary density Functional Theory hybrid Calculations for Activation and reaction Enthalpies of Pericyclic Reactions, J. Mol. Model. 24 233 (2018); DOI: 10.1007/s00894-018-3759-8

• E. Flores-Rojas, H. Cruz-Martínez, H. Rojas-Chávez, M.M. Tellez-Cruz, J.L. Reyes-Rodríguez, J.G. Cabañas-Moreno, P. Calaminici, O. Solorza-Feria, A combined DFT and experimental investigation of Pt-wrapped CoNi nanoparticles for the oxygen reduction reaction, Electrocatalysis, 9 662 (2018); DOI: 10.1007/s12678-018-0474-2

• J.M. Vásquez-Pérez, A.M. Köster, P. Calaminici, The melting limit in sodium clusters, Theor. Chem. Acc. 137 45 (2018); DOI:10.1007/s00214-018-2210-7

• F. Delesma, M. Van den Bossche, H. Grönbeck, P. Calaminici, A.M. Köster, L.G.M. Pettersson, A Chemical View on X-ray Photoelectron Spectroscopy: The ESCA molecule and surface-to-bulk XPS shifts, Chem. Phys. Chem. 19 169-174 (2018); DOI: 10.1002/cphc.201701135

• P. Calaminici , A. Alvarez-Ibarra, D. Cruz-Olvera, V.D. Domínguez-Soria, R. Flores-Moreno, G.U. Gamboa, G. Geudtner, A. Goursot, D. Mejía-Rodríguez, D.R. Salahub, B. Zuniga-Gutierrez, A.M. Köster, Auxiliary Density Functional Theory: From Molecules to Nanostructures, in "Handbook of Computational Chemistry", Second Edition, Part II: Applications of Computational Methods to Model Systems, Chapter 18, p. 795-860, J. Leszczynski, A. Kaczmarek-Kedziera, T. Puzyn, G.M. Papadopoulos, H. Reis, K.M. Shukla (eds), Springer, Cham, Switzerland, (2017); DOI:10.1007/978-3-319-27282-5_16

• C. Dezi, C.N. Ortíz Balderas, P. Calaminici, A theoretical study of monomeric polyglutamine chains from molecular dynamics simulations with explicit water, Theor. Chem. Acc. 137 7 (2017); DOI:10.1007/s00214-017-2172-1

• H. Cruz-Martínez, L. López-Sosa, O. Solorza-Feria, P. Calaminici, First-principles investigation of adsorption and dissociation of molecular oxygen on pure Pd, Ni-doped Pd and NiPd alloy clusters, Int. J. of Hydrogen Energy, 42 30310 (2017); DOI: 10.1016/j.ijhydene.2017.08.041

• W.H. Blades, A.C. Reber, S.N. Khanna, L. López-Sosa, P. Calaminici, A.M. Köster, Evolution of the Spin Magnetic Moments and Atomic Valence of Vanadium in VCu_x⁺, VAg_x⁺ and VAu_x⁺ Clusters (x=3-14), J. Phys. Chem. A 121 2990 (2017); DOI: 10.1021/acs.jpca.7b01030

• A. Cervantes-Flores, H. Cruz-Martínez, O. Solorza-Feria, P. Calaminici, A first-principles study of Ni_nPd_n (n=1-5) clusters, J. Mol. Model. 161 1-8 (2017); DOI: 10.1007/s00894-017-332-7

• P. Calaminici, K. Jug, A.M. Köster, Quantum Mechanics and Molecular Orbital Theory, From Basic Principles to Quantum Chemistry, in "Encyclopedia of Physical Organic Chemistry", Chapter 6, Volume 1, p. 277-314, edited by Z. Wang, Wiley, ISBN 978-1-118-47045-9 (2017)

• R. Delgado-Venegas, D. Mejia-Rodríguez, R. Flores-Moreno, P. Calaminici, A.M. Köster, Analytic Second Derivatives from Auxiliary Density Perturbation Theory, J. Chem. Phys. 145 224103 (2016); DOI 10.1063/1.497129

• H. Cruz-Martínez, E. Flores-Rojas, M.M. Tellez-Cruz, J.F. Pérez-Robles, M.A. Leyva-Ramírez, P. Calaminici, O. Solorza-Feria, Electrocatalysis Oxygen Reduction on CoNi-decorated-Pt Nanoparticles: A Theoretical and Experimental Study, Int. J. of Hydrogen Energy, 41 23301 (2016)

• D. Cruz-Olvera, G. Geudtner, P. Calaminici, Molecular graphs of Mo_2nC_n (n=1-10) clusters, Theor. Chem. Acc. 135 247 (2016); DOI; 10.1007/s00214-016-2003-9

• J.N. Pedroza-Montero, F.A. Delesma, R.I. Delgado-Venegas, P. Calaminici, A.M. Köster, Static and Dynamic Polarizabilities of Oligothiophenes, Theor. Chem. Acc. 135 230 (2016); DOI 10.1007/s00214-016-1984-8

• D. Cruz-Olvera, P. Calaminici, Investigation of structures and energy properties of molybdenum carbide clusters: Insight from theory, Comput. Theor. Chem. 1078 55 (2016)

• H. Cruz-Martínez, J.M. Vásquez-Pérez, O. Solorza-Feria, P. Calaminici, On the Ground State Structures and Energy Properties of Co_nPd_n (n=1-10) Clusters, in "Advances in Quantum Chemistry: Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris", Chapter Seven, Volume 72, p. 177-199, Edited by J.R. Sabin and R. Cabrera-Trujillo, Elsevier, (2016)

• G. Geudtner, P. Calaminici, A.M. Köster, First principle investigation of (Bi₂O₃)_n clusters with n=6-9, Zeitschrift fur Physikalische Chemie, 230 (5-7), 991 (2016); DOI: 10.1515/zpch-2015-0707

• H. Cruz-Martínez, C.N. Ortíz-Balderas, O. Solorza-Feria, P. Calaminici, Assessment of BOMD Simulations for the Ground State Structure Determination of Transition Metal Clusters in the Nanometer Scale, Mol. Phys. 114 1019 (2016); DOI: 10.1080/00268976.2015.1125025

• P. Calaminici, A. Alvarez-Ibarra, D. Cruz-Olvera, V.D. Domínguez-Soria, R. Flores-Moreno, G.U. Gamboa-Martínez, G. Geudtner, A. Goursot, D. Mejía-Rodríguez, D.R. Salahub, B. Zuniga-Gutierrez, A.M. Köster, Auxiliary Density Functional Theory: From Molecules to Nanostructures, in "Handbook of Computational Chemistry", J. Leszczynski et al. (eds.), p. 1-67, Springer Science+Business Media Dordrecht (2015); DOI: 10.1007/978-94-007-6169-8_16-2

• J.M. Vásquez-Pérez, G.U. Gamboa, D. Mejía-Rodríguez, A. Alvarez-Ibarra, G. Geudtner, P. Calaminici, A.M. Köster, Influence of Spin Multiplicity on the Melting of Na₅₅⁺, J. Phys. Chem. Lett. 6 4646 (2015); DOI: 10.1021/acs.jpclett.5b01983

• B. Zuniga-Gutierrez, M. Camacho Gonzalez, P. Simon Bastida, A. Bendana Castillo, P. Calaminici, A.M. Köster, Efficient Calculation of Spin-Rotation Constants from Auxiliary Density Functional Theory, J. Chem. Phys. 143 104103 (2015); DOI:10.1063/1.4929999

• A.S. Karne, N. Vaval, S. Pal, J.M. Vásquez-Pérez, A.M. Köster, P. Calaminici, Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities, Chem. Phys. Lett., 635 168 (2015); DOI: 10.1016/j.cplett2015.06.046

• D.R. Salahub, S. Noskov, B. Lev, R. Zhang, V. Ngo, A. Goursot, P. Calaminici, A.M. Köster, A. Alvarez-Ibarra, D. Mejia-Rodriguez, J. Rezac, F. Cailiez, A. de la Lande, QM/MM Calculations with deMon2k, Molecules, 20 4780 (2015); DOI: 10.3390/molecules20034780

• A. Alvarez-Ibarra, P. Calaminici, A. Goursot, C.Z. Gómez-Castro, R. Grande-Aztazti, T. Mineva, D.R. Salahub, J.M. Vásquez-Pérez, A. Vela, B. Zuniga-Gutierrez, A.M. Köster, First Principles Computational Biochemistry in deMon2k, in "Frontiers in Computational Chemistry", Chapter 7, Volume 2, p. 281-325, edited by Zaheer ul-Haq and J.D. Madura, Bentham Science Publishers, (2015); DOI: 10.2174/9781608059782115020

• P. Calaminici, A.M. Köster, J.M. Vásquez-Pérez, G.U. Gamboa Martínez, Computational Methods in Science and Engineering, in "Metal Clusters and Properties from Born-Oppenheimer Molecular Dynamics", Vol. 1642, p. 45-50 ,edited by G. Maroulis and T. Timos, (AIP, Melville, USA), (2015)

• G. Geudtner, V.D. Domínguez-Soria, P. Calaminici, A.M. Köster, Molecular Graphs of Li_n, Na_n and Cu_n (n=6-9) Clusters from the Density and the Molecular Electrostatic Potential, Comput. Theor. Chem., 1053 337 (2015);

• B. Zúñiga Gutiérrez, M. Camacho González, P. Simón Bastida, A. Bendaña Castillo, P. Calaminici, A. Köster, Efficient Calculation of the Rotational g-tensor from Auxiliary Density Functional Theory, J. Phys. Chem A, 119 1469 (2015); DOI: 10.1021/jp505169k

• D. Mejía-Rodríguez, R.I. Delgado-Venegas, P. Calaminici, A.M. Köster, Robust and efficient auxiliary density perturbation theory calculations, J. Chem. Theory Comput. 11 1493 (2015)

• D. Cruz-Olvera, A. de la Trinidad Vásquez, G. Geudtner, J. M. Vásquez-Pérez, P. Calaminici, A.M. Köster, Transition-State Searches in Metal Clusters by First-Principle Methods, J. Phys. Chem. A 119 1494 (2015)

• V. Medel, A. Reber, V. Chauhan, P. Sen, A.M. Köster, P. Calaminici, S.N. Khanna, Nature of Valence Transition and Spin Moment in Ag_nV⁺ Clusters, J. Am. Chem. Soc., 136 8229 (2014); DOI: 10.1021/ja412064c

• J.M. Vásquez-Pérez, P. Calaminici, A.M. Köster, Heat Capacities from Born-Oppenheimer Molecular Dynamics Simulations: Al₂₇⁺ and Al₂₈⁺, Comput. Theor. Chem., 1021 229 (2013); DOI: 10.1016/j.comptc.2013.07.037

• P. Calaminici, M. Pérez Romero, J.M. Vásquez-Pérez, A.M. Köster, On the ground state structure of neutral Cu_n (n=12, 14, 16, 18, 20) clusters, Comput. Theor. Chem. 1021 41 (2013); DOI: 10.1016/j.compt.2013.06.014

• G. Geudtner, P. Calaminici, A.M. Köster, Growth Pattern of (Bi₂O₃)_n Clusters with n=1-5: A First Principle Investigation, J. Phys. Chem C 117 13210 (2013)

• P. Calaminici, J.M. Vásquez-Pérez, D. Espíndola Velasco, A Density Functional Study of Rh₁₃, Can. J. of Chem. 91 591 (2013)

• A. Goursot, T. Mineva, J.M. Vásquez-Pérez, P. Calaminici, A.M. Köster, D.R. Salahub, Contribution of high-energy conformations to NMR chemical shifts: A DFT-BOMD study, Phys. Chem. Chem. Phys, 15 860 (2013), DOI:10.1039/C2CP43514D

• P. Calaminici, V.D. Domínguez-Soria, R. Flores-Moreno, G.U. Gamboa-Martínez, G. Geudtner, A. Goursot, D.R. Salahub, A.M. Köster, Auxiliary Density Functional Theory: From Molecules to Nanostructures, in "Handbook of Computational Chemistry", Edited by J. Leszczynski, Chapter 16, p. 573-610, Springer (2012); DOI: 10.1007/978-94-007-0711-5_16

• P. Calaminici, V.D. Domínguez-Soria, A.M. Köster, Comparison of Molecular Graphs of Li_n, Na_n and Cu_n (n=2-5) Clusters Obtained from the Density and the Molecular Electrostatic Potential, Int. J. of Quantum Chemistry, 112 3624 (2012), DOI: 10.1002/qua.24288

• P. Calaminici, J. Carmona-Espíndola, G. Geudtner, A.M. Köster, Static and Dynamic Polarizability of C₅₄₀ Fullerene, Int. J. of Quantum Chemistry, 112 3252 (2012), DOI: 10.1002/qua.24176

• G.U. Gamboa, P. Calaminici, A.M. Köster, Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations, J. Mex. Chem. Soc., 56 279 (2012)

• G. Geudtner, P. Calaminici, J. Carmona-Espindola, J. del Campo, V.D. Domínguez-Soria, R. Flores-Moreno, G.U. Gamboa, A. Goursot, A.M. Köster, J.U. Reveles, T. Mineva, J.M. Vásquez-Pérez, A. Vela, B. Zuñiga-Gutierrez, D.R. Salahub, deMon2k, WIREs: Comput. Mol. Sci. 2 548 (2012), DOI:10.1002/wcms.98

• J.U. Reveles, A.M. Köster, P. Calaminici, S.N. Khanna, Structural changes of Pd₁₃ upon charging and oxidation/reduction, J. Chem. Phys., 136 114505 (2012)

• V.D. Domínguez-Soria, P. Calaminici, A.M. Köster, Variational Fitting in Auxiliary Density Functional Theory, in "Theoretical & Computational Developments in Modern Density Functional Theory", Chapter 12, p. 281-312 edited by A.K. Roy, Nova Science Publishers Inc., Hauppauge, NY, USA (2012); ISBN: 9781619427792

• A.M. Köster, G. Geudtner, P. Calaminici, M.E. Casida, R. Flores-Moreno, G.U. Gamboa, A. Goursot, F. Janetzko, J. U. Reveles, A. Vela, B. Zuñiga-Gutierrez, The deMon2k User's Guide, Version 3.0, Editors: S.B. Trickey, D.R. Salahub, http://www.deMon-software.com (2011)

• G. Martinez-Guajardo, Z. Gómez-Sandoval, D.F. Jana, P. Calaminici, C. Corminboeuf, G. Merino, Can an eight π-electron bare ring be planar?, Phys. Chem. Chem. Phys. 13 20615 (2011)

• A.M. Köster, P. Calaminici, E. Orgaz, R. Debesh, J.U. Reveles, S.N. Khanna, On the ground state of Pd₁₃, J. Am. Chem. Soc. 133 12192 (2011)

• P. Calaminici, R. Mejia-Olvera, Structures, Frequencies and Energy Properties of Small Neutral, Cationic and Anionic Niobium Clusters, J. Phys. Chem. C, 115 11891 (2011)

• P. Calaminici, V.D. Domínguez-Soria, R. Flores-Moreno, G.U. Gamboa Martínez, G. Geudtner, A. Goursot, D.R. Salahub, A.M. Köster, Auxiliary Density Functional Theory: From Molecules to Nanostructures, in "Handbook of Computational Chemistry", Chapter 16, p.574-610, edited by J. Leszczynski, Springer-Verlag, Berlin Heidelberg, Germany (2011)

• D.R. Salahub, P. Calaminici, G.U. Gamboa, A.M. Köster, J.M. Vásquez, Density Functional Calculations of Metal Clusters: Structure, Dynamics and Reactivity, in "Metallic Systems: A Quantum Chemist's Perspective", Chapter 9, p. 267-340, edited by T.C.Allison, O. Coskuner, C.A. Gonzalez, Taylor & Francis CRS Press (2011)

• V.D. Domínguez-Soria, P. Calaminici, A. Goursot, Theoretical study of host - guest interactions in the large and small cavities of MOR zeolite models, J. Phys. Chem. C, 115 6508 (2011)

• P. Calaminici, A.M. Köster, Z. Gómez-Sandoval, Are Dicationic Chalcogenid Ring Systems Aromatic?, in "Aromaticity and Metal Clusters", Chapter 20, p. 387-408, edited by P.K. Chattaraj, Taylor & Francis CRC Press (2011)

• G.U. Gamboa, J.M. Vásquez-Pérez, P. Calaminici, A.M. Köster, Influence of Thermostats on the calculations of Heat Capacities from Born-Oppenheimer Molecular Dynamics Simulations, Int. J. of Quantum Chemistry, 110 2172 (2010)

• F. Janetzko, A. Goursot, T. Mineva, P. Calaminici, R. Flores-Moreno, A.M. Köster, D.R. Salahub, Cluster Structures: Bridging Experiment and Theory, in "Nanoclusters - A Bridge Across Disciplines", Chapter II. Structure: Interfacing Theory and Experiment, p. 151-218, edited by P. Jena and A. Castleman Jr., Elsevier, Amsterdam, The Netherlands (2010).

• J.M. Vásquez-Pérez, G.U. Gamboa Martínez, A.M. Köster, P. Calaminici, The discovery of unexpected isomers in sodium heptamers by Born-Oppenheimer molecular dynamics, J. Chem. Phys. 131 124126 (2009)

• V.D. Domínguez-Soria, G. Geudtner, J.L. Morales, P. Calaminici, A.M. Köster, Robust and efficient density fitting, J. Chem. Phys., 131 124102 (2009)

• P. Calaminici, G. Geudtner, A.M. Köster, First-principle calculations of large fullerenes, J. Chem. Theory and Comput. 5 29 (2009)

• G.U. Gamboa, P. Calaminici, G. Geudtner, A.M. Köster, How important are temperature effects for cluster polarizabilities?, J. Phys. Chem. A, 112 11969 (2008)

• V.D. Domínguez-Soria, P. Calaminici, A. Goursot, Zeolites and Related materials: Trends, Targets and Challenges, Proceedings of the 4^th International FEZA Conference, Vol. 174, p. 717-720, edited by A. Gédéon, P. Massiani and F. Babonneau, Elsevier, Amsterdam, The Netherlands (2008)

• P. Calaminici, Is the trend of the polarizability per atom for all small 3d transition metal clusters the same? The case of Ni_n (n≤5) clusters, J. Chem. Phys. 128 164317 (2008)

• P. Calaminici, Köster A.M., G.U. Gamboa Martínez, Computational Methods in Science and Engineering, Theory and Computation: Old Problems and New Challenges, in "Temperature Dependence of the Polarizability of Sodium Clusters: An all-electron Density Functional Study", Vol. 1, p. 207-211, edited by G. Maroulis and T. Timos, AIP, Melville, USA (2007)

• G. Maroulis, P. Calaminici, Special Issue: Alkali Metal Clusters, published in J. of Comput. Methods in Science and Engineering, Vol. 7, edited by G. Maroulis and P. Calaminici, IOS Press, Amsterdam, The Netherlands (2007)

• G. Maroulis, P. Calaminici, The challenge of alkali metal clusters from the atomic to the nanoscale. Structure, properties and reactivity, Editorial of J. of Comp. Methods in Sciences and Engineering, 7 337 (2007)

• P. Calaminici, V.D. Domínguez-Soria, G. Geudtner, A.M. Köster, Molecular graphs of Li_n clusters (n=2-6) from the density and the molecular electrostatic potential, J. of. Comp. Methods in Sciences and Engineering, 7 383 (2007)

• P. Calaminici, R. Mejia-Olvera, DFT optimized all-electron basis sets for gradient corrected functionals: 4d transition metals, Computing Letters (COLE), 3 201 (2007)

• J.U. Reveles, P. Calaminici, M.R. Beltrán, A.M. Köster, S.N. Khanna, H₂O nucleation around Au⁺, J. Am. Chem. Soc. 129 15565 (2007) - Research Highlights paper in Nature Physics 4 , 9 (2008)

• V.D. Domínguez-Soria, P. Calaminici, A. Goursot, Theoretical study of the structure and properties of Na-MOR and H-MOR zeolite models, J. Chem. Phys. 127 154710 (2007)

• G. López-Arvizu, P. Calaminici, Assessment of density functional theory optimized basis sets for gradient corrected functionals to transition metal systems: the case of small Ni_n (n≤5) clusters, J. Chem. Phys., 126 194102 (2007)

• Z. Gómez-Sandoval, P. Calaminici, A.M. Köster, B. Lotina-Hennsen, B. King-Díaz, N. Macías-Ruvalcaba, M. Aguilar-Martínez, M. Jiménez-Estrada, Density functional study of 2-[(R-phenyl) amine]-1,4-naphthalendiones, J. of Chem. Theory and Comput. 3 894 (2007)

• K.B. Sophy, P. Calaminici, S. Pal, Density functional static polarizability and first hyperpolarizability calculations of Na_n (n=2, 4, 6, 8) clusters using an approximate CPKS method and its comparison with MP2 calculations, J. of Chem. Theory and Comput. 3 716 (2007)

• P. Calaminici, A.M. Köster, Z. Gómez-Sandoval, A density functional study of the structure and properies of Cu₉ and Cu₉^-, J. of Chem. Theory and Comput. 3 905 (2007)

• P. Calaminici, F. Janetzko, A.M. Köster, R. Mejia-Olvera, B. Zuñiga-Gutierrez, DFT optimized basis sets for gradient corrected functionals: 3d transition metal systems, J. Chem. Phys. 126 044108 (2007)

• P. Calaminici, M.R. Beltrán, Density functional study of structure and stability of Ni₈, Ni₈⁺ and Ni₈^- cluster, in "Lecture Series on Computer and Computational Sciences", Vol. 5, Structure and Properties of Clusters: From a few Atoms to Nanoparticles, edited by G. Maroulis, p. 30-41, Brill Academic Publishers, Leiden, The Netherlands (2006); ibid. Comput. Lett. (COLE), 1 172 (2005)

• P. Calaminici, R. Flores-Moreno, A.M. Köster, A density functional study of structures and vibrations of Ta₃O and Ta₃O^-, in" Lecture Series on Computer and Computational Sciences", Vol. 5, Structure and Properties of Clusters: From a few Atoms to Nanoparticles, edited by G. Maroulis, p. 22-29, Brill Academic Publishers, Leiden, The Netherlands (2006); ibid. Comput. Lett. (COLE), 1 164 (2005)

• P. Calaminici, Transition metal clusters polarizabilities, Lecture Series on Computer and Computational Sciences, 6 87 (2006)

• P. Calaminici, A.M. Köster, K. Jug, D. Gray, W. Blau, Geometrical effects on the first hyperpolarizability of thiophene-substituted stilbene derivatives, J. of Mol. Struc: THEOCHEM, 762 87 (2006)

• G. Geudtner, F. Janetzko, A.M. Köster, A. Vela, P. Calaminici, Parallelization of the deMon2k code, J. Comp. Chem. 27 483 (2006)

• B. King-Díaz, N. Macías-Ruvalcaba, M. Aguilar-Martínez, P. Calaminici, A.M. Köster, Z. Gómez-Sandoval, U. Reveles, B. Lotina-Hennsen, 2-[(R-phenyl) amine]-1,4-naphthalendiones as photosystem I electron acceptors. Structure-activity correlation of m-PAN derivatives with Hammett constants, J. of Photochem. Photobiol. B: Biology, 83 105 (2006)

• P. Calaminici, V.D. Domínguez-Soria, G. Geudtner, E. Hernández-Marín, A.M. Köster, Parallelization of three-center electron repulsion integrals, Theor. Chem. Acc. 115 221 (2006)

• P. Calaminici, V.D. Domínguez-Soria, G. Geudtner, E. Hernández-Marín, A.M. Köster, Parallelization of the variational fitting of the Coulomb potential, Superficies y Vacío, 18 1 (2005)

• G. Geudtner, Z. Gómez-Sandoval, F. Janetzko, P. Calaminici, First principle σ and π energy separation, Theor. Chem. Acc. 114 137 (2005)

• A.M. Köster, P. Calaminici, G. Geudtner, Z. Gómez-Sandoval, Separation of σ and π energies, J. Phys. Chem. A, 109 1257 (2005)

• P. Calaminici, R. Flores-Moreno, A.M. Köster, Structure and Vibrations of Nb₃O and Nb₃O^-: A Density Functional Study, J. Chem. Phys. 121 3558 (2004)

• P. Calaminici, Polarizability of Fe_n (n≤4) clusters: An all-electron density functional study, Chem. Phys. Letters, 387 253 (2004)

• P. Calaminici, Density functional calculations of molecular electric properties in iron containing systems, Chem. Phys. Letters, 374 650 (2003)

• K. Jug, S. Chiodo, P. Calaminici, A. Avramopoulos, M.G. Papadopoulos, Electronic and vibrational polarizabilities and hyperpolarizabilities of azoles, J. Phys. Chem.107 4172 (2003)

• P. Calaminici, A.M. Köster, D.R. Salahub, Negative ion photoelectron spectra simulation of V₃O from a density functional study, J. Chem. Phys. 118 4913 (2003)

• P. Calaminici, A.M. Köster, Structures and vibrations of V₃O and V₃O^-: A density functional study, Special Issue of Int. J. of Quantum Chemistry, 91 317 (2003)

• A.M. Köster, P. Calaminici, Z. Gómez, U. Reveles, Density functional calculation of transition metal clusters, R.G. Parr Festschrift, p. 1439-1475, edited by K. Sen, World Scientific Publishing Co. Inc., New Jersey, USA (2002)

• K. Jug, B. Zimmermann, P. Calaminici, A.M. Köster, Structure and stability of small copper clusters Cu_n (n≤10), J. Chem. Phys. 116 4497 (2002)

• P. Calaminici, A.M. Köster, K. Jug, C. Arbez-Gindre, C.G. Screttas, Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives, J. of Comp. Chem. 23 291 (2002)

• E. Sicilia, G. de Luca, S. Chiodo, N. Russo, P. Calaminici, A.M. Köster, K. Jug, Density functional theory calculations of nuclear quadrupole coupling constants with calibrated ¹⁴N quadrupole moments, Mol. Phys. 99 1039 (2001)

• P. Calaminici, A.M. Köster, N. Russo, P.N. Roy, T. Carrington Jr., D.R. Salahub, V₃: Structure and vibrations from density functional theory, Franck-Condon factors and the PFI-ZEKE spectrum, J. Chem. Phys. 114 4036 (2001)

• A. Martínez, A.M. Köster, P. Calaminici, D.R. Salahub, Bonding in Nb₃O, Nb₃S and Nb₃Se: A topological analysis of the molecular electrostatic potential, J. Chem. Phys. 114 819 (2001)

• H. Reis, M.G. Papadopoulos, P. Calaminici, K. Jug, A.M. Köster, Calculation of macroscopic linear and nonlinear optical susceptibilities for the naphtalene, anthracene and meta-nitroanine crystals, Chemical Physics, 261 359 (2000)

• P. Calaminici, A.M. Köster, A. Vela, K. Jug, Comparison of static polarizabilities of Cu_n, Na_n and Li_n (n≤9) clusters, J. Chem. Phys. 113 2199 (2000)

• P. Calaminici, K. Jug, A.M. Köster, V.E. Ingamells, M.G. Papadopoulos, Polarizabilities of azabenzenes, J. Chem. Phys. 112 6301 (2000)

• A.M. Köster, P. Calaminici, A. Martínez, Reactions of Mo Atoms and Cations with NO: A Density Functional Study, in "Metal-Ligand Interactions in Chemistry, Physics and Biology", edited by N. Russo and D.R. Salahub, p. 371-382, (Kluver Academic Publishers, Netherlands( (2000)

• P. Calaminici, K. Jug, A.M. Köster, Static polarizabilities of Na_n (n≤9) clusters: an all-electron density functional study, J. Chem. Phys. 111 4613 (1999)

• G. de Luca, N. Russo, A.M. Köster, P. Calaminici, K. Jug, Density functional theory calculations of nuclear quadrupole coupling constants with calibrated ¹⁷O quadrupole moments, Mol. Phys. 97 347 (1999)

• A. Martínez, P. Calaminici, A.M. Köster, S.A. Mitchell, Interaction of Cr and Cr⁺ with NO: a density functional study, Chem. Phys. Lett. 299 630 (1999)

• N. Russo, M. Toscano, T. Mineva, E. Sicilia, T. Marino, P. Calaminici, New implementations for the density functional theory based codes, in "Science and Supercomputing at CINECA", Edited by M. Voli, p. 179-191, CINECA Supercomputing Group (1998)

• P. Calaminici, K. Jug, A.M. Köster, Density functional calculations of molecular polarizabilities and hyperpolarizabilities, J. Chem. Phys. 109 7756 (1998)

• A.M. Köster, P. Calaminici, N. Russo, Nuclear quadrupole coupling constants from the Gaussian density-functional method, Phys. Rev. A, 53 3865 (1996)

• P. Calaminici, A.M. Köster, N. Russo, D.R. Salahub, A density functional study of small copper clusters Cu_n (n≤5), J. Chem. Phys. 105 9546 (1996)

• P. Calaminici, N. Russo, M. Toscano, Gaussian density-functional study for small (Al_n), positive (Al_n⁺) and negative (Al_n^-) aluminium clusters (n=2-5), Z. Phys. D, 33 281 (1995)

• N. Russo, Y. Abashkin, P. Calaminici, T. Mineva, E. Sicilia, M. Toscano, Gaussian density functional method: An alternative tool for the predictions of physico-chemical properties, in "Recent Advances in Density Functional Methods" - Part I, edited by D. Chong, p. 335-367, World Scientifics, N.Y., USA (1995)

• D.R. Salahub, M. Castro, P. Calaminici et al., Theoretical & Computational Approaches to Interface Phenomena, in "Density functional description of metal-metal and metal-ligand bonds", edited by H. Seller and J.J. Golad, p. 187-218 (Plenum Press, N.Y., USA) (1994)

• A. Martínez, A. Vela, D.R. Salahub, P. Calaminici, N. Russo, Aluminium clusters. A comparison between all-electron and model core potential calculations, J. Chem. Phys. 101 10677 (1994)

• F. Xu, F. Ascione, N. Mandarino, P. Zoccali, P. Calaminici, A. Oliva, A. Bonanno, N. Russo, Ion-induced atomic-like LMM and L2MM Auger-electron emission from Mg, Al, Si and Mg_xAl_(1-x): Role of symmetric and asymmetric collision, Phys. Rev. B, 48 9987 (1993)

• N. Russo, Y. Abashkin, P. Calaminici, F. Mele, L. Pedocchi, E. Sicilia, M. Toscano, Density functional theory as reliable support in the determination of the molecular properties, Atti Accademia Peloritana de Pericolanti, 70 206 (1992)

Last modify: July 3^rd 2024