Helium nanodroplets as an efficient tool to investigate hydrogen attachment to alkali cations

Siegfried Kollotzek, José Campos-Martínez, Massimiliano Bartolomei, Fernando Pirani, Lukas Tiefenthaler, Marta I. Hernández, Teresa Lázaro, Eva Zunzunegui-Bru, Tomás González-Lezana, José Bretón, Javier Hernández-Rojas, Olof Echt and Paul Scheier

Phys. Chem. Chem. Phys., 2023, 25, 462
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The dawn of hydrogen and halogen bonds and their crucial role in collisional processes probing long-range intermolecular interactions

David Cappelletti, Stefano Falcinelli and Fernando Pirani

Phys. Chem. Chem. Phys., 2024, 26, 7971
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Helium structures around SF5+ and SF6+: novel intermolecular potential and mass spectrometry experiments

Eva Zunzunegui-Bru, Elisabeth Gruber, Stefan Bergmeister, Miriam Meyer, Fabio Zappa, Massimiliano Bartolomei, Fernando Pirani, Pablo Villarreal, Tomás González-Lezana and Paul Scheier

Phys. Chem. Chem. Phys., 2022, 24, 2004
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Exploring HCl–HCl interactions: QZVPP calculations, improved Lennard-Jones potential, and second virial coefficient analysis for thermodynamics and industrial applications

Waqas Amber Gill, Muhammad Tariq Aziz, Hany W. Darwish and Muhammad Ramzan Saeed Ashraf Janjua

RSC Adv., 2024, 14, 1890
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Separation of oxygen from nitrogen using a graphdiyne membrane: a quantum-mechanical study

Maryam A. Rafiei, José Campos-Martínez, Massimiliano Bartolomei, Fernando Pirani, Ali Maghari and Marta I. Hernández

Phys. Chem. Chem. Phys., 2024, 26, 24553
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Aggregation of coronene: the effect of carboxyl and amine functional groups

C. F. O. Correia, J. M. C. Marques, M. Bartolomei, F. Pirani, E. Maçôas and J. M. G. Martinho

Phys. Chem. Chem. Phys., 2021, 23, 1500
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The role of precursor states in the stereo-dynamics of elementary processes

Stefano Falcinelli, David Cappelletti, Franco Vecchiocattivi and Fernando Pirani

Phys. Chem. Chem. Phys., 2023, 25, 16176
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Description of quantum interference using mixed quantum/classical theory of inelastic scattering

Dulat Bostan, Bikramaditya Mandal, Carolin Joy and Dmitri Babikov

Phys. Chem. Chem. Phys., 2023, 25, 15683
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In pursuit of accurate interlayer potentials for twisted bilayer graphynes

Ajay Melekamburath, Anto James, Megha Rajeevan, Chris John and Rotti Srinivasamurthy Swathi

Phys. Chem. Chem. Phys., 2021, 23, 27031
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A 3D-analysis of cluster formation and dynamics of the X−-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms

Margarita Albertí, Fermín Huarte-Larrañaga, Antonio Aguilar, José M. Lucas and Fernando Pirani

Phys. Chem. Chem. Phys., 2011, 13, 8251
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H2O–CH4and H2S–CH4complexes: a direct comparison through molecular beam experiments and ab initio calculations

David Cappelletti, Alessio Bartocci, Federica Frati, Luiz F. Roncaratti, Leonardo Belpassi, Francesco Tarantelli, Prabha Aiswarya Lakshmi, Elangannan Arunan and Fernando Pirani

Phys. Chem. Chem. Phys., 2015, 17, 30613
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Lithium ions solvated in helium

Monisha Rastogi, Christian Leidlmair, Lukas An der Lan, Josu Ortiz de Zárate, Ricardo Pérez de Tudela, Massimiliano Bartolomei, Marta I. Hernández, José Campos-Martínez, Tomás González-Lezana, Javier Hernández-Rojas, José Bretón, Paul Scheier and Michael Gatchell

Phys. Chem. Chem. Phys., 2018, 20, 25569
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Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

Francesca Nunzi, Diego Cesario, Leonardo Belpassi, Francesco Tarantelli, Luiz F. Roncaratti, Stefano Falcinelli, David Cappelletti and Fernando Pirani

Phys. Chem. Chem. Phys., 2019, 21, 7330
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On the determination of Lennard-Jones parameters for polyatomic molecules

Huangrui Mo, Xiaoqing You, Kai Hong Luo and Struan H. Robertson

Phys. Chem. Chem. Phys., 2022, 24, 10147
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Snowball formation for Cs+ solvation in molecular hydrogen and deuterium

Josu Ortiz de Zárate, Massimiliano Bartolomei, Tomás González-Lezana, José Campos-Martínez, Marta I. Hernández, Ricardo Pérez de Tudela, Javier Hernández-Rojas, José Bretón, Fernando Pirani, Lorenz Kranabetter, Paul Martini, Martin Kuhn, Felix Laimer and Paul Scheier

Phys. Chem. Chem. Phys., 2019, 21, 15662
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Leveraging metaheuristics to uncover water confinement in multilayer graphynes

Megha Rajeevan and Rotti Srinivasamurthy Swathi

Phys. Chem. Chem. Phys., 2025, 27, 17598
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Two-dimensional diamine-linked covalent organic frameworks for CO2/N2 capture and separation: theoretical modeling and simulations

Yusuf Bramastya Apriliyanto, Noviyan Darmawan, Noelia Faginas-Lago and Andrea Lombardi

Phys. Chem. Chem. Phys., 2020, 22, 25918
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Inelastic rate coefficients based on an improved potential energy surface for N2 + N2 collisions in a wide temperature range

Qizhen Hong, Quanhua Sun, Massimiliano Bartolomei, Fernando Pirani and Cecilia Coletti

Phys. Chem. Chem. Phys., 2020, 22, 9375
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The van der Waals interactions in systems involving superheavy elements: the case of oganesson (Z = 118)

Luiz Guilherme Machado de Macedo, Charles Alberto Brito Negrão, Rhuiago Mendes de Oliveira, Rafael Ferreira de Menezes, Fernando Pirani and Ricardo Gargano

Phys. Chem. Chem. Phys., 2023, 25, 633
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Experimental investigation of the reaction of helium ions with dimethyl ether: stereodynamics of the dissociative charge exchange process

Andrea Cernuto, Paolo Tosi, Luca Matteo Martini, Fernando Pirani and Daniela Ascenzi

Phys. Chem. Chem. Phys., 2017, 19, 19554
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A portable intermolecular potential for molecular dynamics studies of NMA–NMA and NMA–H2O aggregates

M. Albertí, N. Faginas Lago, A. Laganà and F. Pirani

Phys. Chem. Chem. Phys., 2011, 13, 8422
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Non-covalent interactions and their impact on the complexation thermodynamics of noble gases with methanol

Lúcio Renan Vieira, Sandro Francisco de Brito, Mateus Rodrigues Barbosa, Thiago Oliveira Lopes, Daniel Francisco Scalabrini Machado and Heibbe Cristhian B. de Oliveira

Phys. Chem. Chem. Phys., 2020, 22, 17171
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Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

Md Bin Yeamin, N. Faginas-Lago, M. Albertí, I. G. Cuesta, J. Sánchez-Marín and A. M. J. Sánchez de Merás

RSC Adv., 2014, 4, 54447
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Molecular hydrogen isotope separation by a graphdiyne membrane: a quantum-mechanical study

Esther García-Arroyo, José Campos-Martínez, Massimiliano Bartolomei, Fernando Pirani and Marta I. Hernández

Phys. Chem. Chem. Phys., 2022, 24, 15840
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Exploring the adsorption behavior of molecular hydrogen on CHA-zeolite by comparing the performance of various force field methods

Muhammad Tariq Aziz, Syed Ali Raza Naqvi, Muhammad Ramzan Saeed Ashraf Janjua, Manawwer Alam and Waqas Amber Gill

RSC Adv., 2023, 13, 30937
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Aggregation enhancement of coronene molecules by seeding with alkali-metal ions

M. Bartolomei, F. Pirani and J. M. C. Marques

Phys. Chem. Chem. Phys., 2019, 21, 16005
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On assessing the carbon capture performance of graphynes with particle swarm optimization

Megha Rajeevan, Chris John and Rotti Srinivasamurthy Swathi

Phys. Chem. Chem. Phys., 2024, 26, 23152
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Experimental and theoretical evidence of charge transfer in weakly bound complexes of water

Leonardo Belpassi, Francesco Tarantelli, Fernando Pirani, Pietro Candori and David Cappelletti

Phys. Chem. Chem. Phys., 2009, 11, 9970
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Solvation of cationic copper clusters in molecular hydrogen

O. V. Lushchikova, J. Reichegger, S. Kollotzek, F. Zappa, M. Mahmoodi-Darian, M. Bartolomei, J. Campos-Martínez, T. González-Lezana, F. Pirani and P. Scheier

Phys. Chem. Chem. Phys., 2023, 25, 25251
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Coarse-grained modeling of the nucleation of polycyclic aromatic hydrocarbons into soot precursors

J. Hernández-Rojas and F. Calvo

Phys. Chem. Chem. Phys., 2019, 21, 5123
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Cooperative role of halogen and hydrogen bonding in the stabilization of water adducts with apolar molecules

Matteo De Santis, Francesca Nunzi, Diego Cesario, Leonardo Belpassi, Francesco Tarantelli, David Cappelletti and Fernando Pirani

New J. Chem., 2018, 42, 10603
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Adsorption of molecular hydrogen on Be3Al2(SiO3)6-beryl: theoretical insights for catalysis, hydrogen storage, gas separation, sensing, and environmental applications

Waqas Amber Gill, Norah Alhokbany and Muhammad Ramzan Saeed Ashraf Janjua

RSC Adv., 2024, 14, 3782
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Reconciling experimental and theoretical vibrational deactivation in low-energy O + N2 collisions

Qizhen Hong, Massimiliano Bartolomei, Fabrizio Esposito, Cecilia Coletti, Quanhua Sun and Fernando Pirani

Phys. Chem. Chem. Phys., 2021, 23, 15475
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Studying physisorption processes and molecular friction of cycloparaphenylene molecules on graphene nano-sized flakes: role of π⋯π and CH⋯π interactions

A. Pérez-Guardiola, A. J. Pérez-Jiménez and J. C. Sancho-García

Mol. Syst. Des. Eng., 2017, 2, 253
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The role of charge transfer in the stability and reactivity of chemical systems from experimental findings

S. Falcinelli, P. Candori, F. Pirani and F. Vecchiocattivi

Phys. Chem. Chem. Phys., 2017, 19, 6933
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Theab initiopotential energy curves of atom pairs and transport properties of high-temperature vapors of Cu and Si and their mixtures with He, Ar, and Xe gases

Kevin W. Kayang, Alexey N. Volkov, Petr A. Zhilyaev and Felix Sharipov

Phys. Chem. Chem. Phys., 2023, 25, 4872
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Fragmentation of interstellar methanol by collisions with He˙+: an experimental and computational study

Vincent Richardson, Emília Valença Ferreira de Aragão, Xiao He, Fernando Pirani, Luca Mancini, Noelia Faginas-Lago, Marzio Rosi, Luca Matteo Martini and Daniela Ascenzi

Phys. Chem. Chem. Phys., 2022, 24, 22437
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Adsorption of molecular hydrogen on coronene with a new potential energy surface

Massimiliano Bartolomei, Ricardo Pérez de Tudela, Kilian Arteaga, Tomás González-Lezana, Marta I. Hernández, José Campos-Martínez, Pablo Villarreal, Javier Hernández-Rojas, José Bretón and Fernando Pirani

Phys. Chem. Chem. Phys., 2017, 19, 26358
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Methanol–methanol and methanol–water systems: the intermolecular interactions controlling the transition from small clusters to the liquid phase

Margarita Albertí, Anna Amat, Antonio Aguilar and Fernando Pirani

Phys. Chem. Chem. Phys., 2017, 19, 16765
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Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks

J. Vekeman, I. G. Cuesta, N. Faginas-Lago, J. Wilson, J. Sánchez-Marín and A. Sánchez de Merás

Phys. Chem. Chem. Phys., 2018, 20, 25518
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A polarizable ellipsoidal force field for halogen bonds

Likai Du, Jun Gao, Fuzhen Bi, Lili Wang and Chengbu Liu

J. Comput. Chem., 2013, 34, 2032
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Efficiency of Collisional O2 + N2 Vibrational Energy Exchange

E. Garcia, A. Kurnosov, A. Laganà, F. Pirani, M. Bartolomei and M. Cacciatore

J. Phys. Chem. B, 2016, 120, 1476
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Velocity selection and mass spectrometric detection of an H2S molecular beam and a collisional study of its interactions with rare gases

Vincenzo Aquilanti, David Cappelletti, Fernando Pirani and Luiz F. Roncaratti

International Journal of Mass Spectrometry, 2009, 280, 72
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The interaction of CCl4 with Ng (Ng = He, Ne, Ar), O2, D2O and ND3: rovibrational energies, spectroscopic constants and theoretical calculations

Rhuiago M. de Oliveira, Luiz F. Roncaratti, Luiz Guilherme M. de Macedo and Ricardo Gargano

J Mol Model, 2017, 23
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Molecular modeling, molecular dynamics simulation, and essential dynamics analysis of grancalcin: An upregulated biomarker in experimental autoimmune encephalomyelitis mice

Shamrat Kumar Paul, Md. Saddam, Khandoker Asiqur Rahaman, Jong-Gu Choi, Sang-Suk Lee and Mahbub Hasan

Heliyon, 2022, 8, e11232
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Competitive Role of CH4–CH4 and CH−π Interactions in C6H6–(CH4)n Aggregates: The Transition from Dimer to Cluster Features

M. Albertí, A. Aguilar, J. M. Lucas and F. Pirani

J. Phys. Chem. A, 2012, 116, 5480
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Cation–π Interactions Involving Graphynes: An Intermolecular Force Field Formulation Featuring Ion-Induced Dipole Effects

Akhil Kottayil, Medha Sangeetha Prakash and Rotti Srinivasamurthy Swathi

J. Phys. Chem. C, 2025, 129, 14130
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Nature and Stability of Weak Halogen Bonds in the Gas Phase: Molecular Beam Scattering Experiments and Ab Initio Charge Displacement Calculations

David Cappelletti, Pietro Candori, Fernando Pirani, Leonardo Belpassi and Francesco Tarantelli

Crystal Growth & Design, 2011, 11, 4279
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Unsaturated Dinitriles Formation Routes in Extraterrestrial Environments: A Combined Experimental and Theoretical Investigation of the Reaction between Cyano Radicals and Cyanoethene (C2H3CN)

Demian Marchione, Luca Mancini, Pengxiao Liang, Gianmarco Vanuzzo, Fernando Pirani, Dimitrios Skouteris, Marzio Rosi, Piergiorgio Casavecchia and Nadia Balucani

J. Phys. Chem. A, 2022, 126, 3569
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Martini on the Rocks: Can a Coarse-Grained Force Field Model Crystals?

A. Najla Hosseini and David van der Spoel

J. Phys. Chem. Lett., 2024, 15, 1079
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Propensities in the solvation of M+–Benzene systems (M=Na, K, Rb) investigated by cluster dynamics

M. Albertí, A. Aguilar and F. Pirani

Chemical Physics, 2012, 399, 290
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Approaching averaged binary potential field from compressibility factor

Xiaohong Yang and Weiling Zhu

Journal of Molecular Liquids, 2019, 280, 367
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On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions

N. Faginas Lago, F. Huarte Larrañaga and M. Albertí

Eur. Phys. J. D, 2009, 55, 75
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An overview of classical scattering by a Lennard-Jones potential

Tiago Kroetz

Eur. J. Phys., 2025, 46, 055001
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Nanostructure Selectivity for Molecular Adsorption and Separation: the Case of Graphyne Layers

Yusuf Bramastya Apriliyanto, Noelia Faginas Lago, Andrea Lombardi, Stefano Evangelisti, Massimiliano Bartolomei, Thierry Leininger and Fernando Pirani

J. Phys. Chem. C, 2018, 122, 16195
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Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations

Rocío Rodríguez-Cantano, Ricardo Pérez de Tudela, Massimiliano Bartolomei, Marta I. Hernández, José Campos-Martínez, Tomás González-Lezana, Pablo Villarreal, Javier Hernández-Rojas and José Bretón

The Journal of Chemical Physics, 2015, 143
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The oscillatory and vibrational characteristics of a graphene nanosheet within an oxygen fluid flow, influenced by carbon walls via molecular dynamics simulations

Yujun Cao, Xin Li, Soheil Salahshour, Hesam Naseri, Yasmin Khairy, Carlos Soto and José Escorcia-Gutierrez

International Communications in Heat and Mass Transfer, 2025, 169, 109609
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Aqueous N-methylacetamide: New analytic potentials and a molecular dynamics study

Noelia Faginas-Lago, Andrea Lombardi and Margarita Albertí

Journal of Molecular Liquids, 2016, 224, 792
DOI: 10.1016/j.molliq.2016.10.077

A detailed investigation on the global minimum structures of mixed rare‐gas clusters: Geometry, energetics, and site occupancy

Jorge M. C. Marques and Francisco B. Pereira

J Comput Chem, 2013, 34, 505
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Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases

Alessio Bartocci, Leonardo Belpassi, David Cappelletti, Stefano Falcinelli, Felice Grandinetti, Francesco Tarantelli and Fernando Pirani

The Journal of Chemical Physics, 2015, 142
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Attachment of Hydrogen Molecules to Atomic Ions (Na+, Cl−): Examination of an Adiabatic Separation of the H2 Rotational Motion

Esther García‐Arroyo, José Campos‐Martínez, Massimiliano Bartolomei, Marta I. Hernández, Fernando Pirani and Nadine Halberstadt

ChemPhysChem, 2023, 24
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Surface Energy of Curved Surface Based on Lennard-Jones Potential

Dan Wang, Zhili Hu, Gang Peng and Yajun Yin

Nanomaterials, 2021, 11, 686
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New insights on lithium-cation microsolvation by solvents forming hydrogen-bonds: Water versus methanol

J.L. Llanio-Trujillo, J.M.C. Marques and F.B. Pereira

Computational and Theoretical Chemistry, 2013, 1021, 124
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Low‐energy structures of benzene clusters with a novel accurate potential surface

M. Bartolomei, F. Pirani and J. M. C. Marques

J Comput Chem, 2015, 36, 2291
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Penetration Barrier of Water through Graphynes’ Pores: First-Principles Predictions and Force Field Optimization

Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I. Hernández, José Campos-Martínez, Fernando Pirani, Giacomo Giorgi and Koichi Yamashita

J. Phys. Chem. Lett., 2014, 5, 751
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The intermolecular interaction in D2 − CX4 and O2 − CX4 (X = F, Cl) systems: Molecular beam scattering experiments as a sensitive probe of the selectivity of charge transfer component

David Cappelletti, Stefano Falcinelli and Fernando Pirani

The Journal of Chemical Physics, 2016, 145
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Transport properties for combustion modeling

Nancy J. Brown, Lucas A.J. Bastien and Phillip N. Price

Progress in Energy and Combustion Science, 2011, 37, 565
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Selectivity in the inelastic rotational scattering of hydrogen molecules from graphite

Maria Rutigliano and Fernando Pirani

Chemical Physics, 2016, 479, 11
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Comparative investigation of pure and mixed rare gas atoms on coronene molecules

Rocío Rodríguez-Cantano, Massimiliano Bartolomei, Marta I. Hernández, José Campos-Martínez, Tomás González-Lezana, Pablo Villarreal, Ricardo Pérez de Tudela, Fernando Pirani, Javier Hernández-Rojas and José Bretón

The Journal of Chemical Physics, 2017, 146, 034302
DOI: 10.1063/1.4973890

Ion Size Influence on the Ar Solvation Shells of M+–C6F6 Clusters (M = Na, K, Rb, Cs)

M. Albertí and N. Faginas Lago

J. Phys. Chem. A, 2012, 116, 3094
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Atom−Bond Pairwise Additive Representation for Halide−Benzene Potential Energy Surfaces: an Ab Initio Validation Study

Margarita Albertí, Antonio Aguilar, Josep M. Lucas, Fernando Pirani, Cecilia Coletti and Nazzareno Re

J. Phys. Chem. A, 2009, 113, 14606
DOI: 10.1021/jp904329r

Adsorption of molecular hydrogen on extended graphene prototypes decorated with sodium: a quantum-mechanical study

Esther García-Arroyo, Massimiliano Bartolomei, Marta I Hernández, Tomás González-Lezana, Massimo Mella and José Campos-Martínez

Phys. Scr., 2025, 100, 015411
DOI: 10.1088/1402-4896/ad9e4b

The many faces of vibrational energy relaxation in N2(v) + O(1D) collisions: Dynamics on 1Π and 1Δ potential energy surfaces

Qizhen Hong, Massimiliano Bartolomei, Fernando Pirani, Quanhua Sun and Cecilia Coletti

The Journal of Chemical Physics, 2025, 162
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Quasi-resonant vibrational energy transfer in N2+ N2 collisions: Effect of the long-range interaction

Ernesto Garcia, Teresa Martínez and Antonio Laganà

Chemical Physics Letters, 2015, 620, 103
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The stereo-dynamics of collisional autoionization of ammonia by helium and neon metastable excited atoms through molecular beam experiments

Stefano Falcinelli, Alessio Bartocci, Simonetta Cavalli, Fernando Pirani and Franco Vecchiocattivi

The Journal of Chemical Physics, 2015, 143
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Revisiting Numerical Solutions of Weakly Bound Noble Gases’ Vibrational Energy Levels Modeled by the Improved Lennard‐Jones Potential

Yusuf Bramastya Apriliyanto, Andrea Lombardi, Luca Mancini, Fernando Pirani and Noelia Faginas‐Lago

ChemPhysChem, 2024, 25
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Inelastic Scattering of NO by Kr: Rotational Polarization over a Rainbow

Helen Chadwick, Bethan Nichols, Sean D. S. Gordon, Balazs Hornung, Eleanor Squires, Mark Brouard, Jacek Kłos, Millard H. Alexander, F. Javier Aoiz and Steven Stolte

J. Phys. Chem. Lett., 2014, 5, 3296
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A force field for acetone: the transition from small clusters to liquid phase investigated by molecular dynamics simulations

N. Faginas Lago, M. Albertí, A. Lombardi and F. Pirani

Theor Chem Acc, 2016, 135
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Structuring a Quantum Solvent around a Weakly Bound Dopant: The He−Cs2(3Σu) Complex

Rita Prosmiti, Gerardo Delgado-Barrio, Pablo Villarreal, Ersin Yurtsever, Emanuele Coccia and Franco A. Gianturco

J. Phys. Chem. A, 2009, 113, 14718
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Potassium ion surrounded by aromatic rings: molecular dynamics of the first solvation shell

Margarita Albertí, Antonio Aguilar and Jorge M. C. Marques

Eur. Phys. J. D, 2014, 68
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Vibrational energy relaxation in shock-heated CO/N2/Ar mixtures

Dong He, Qizhen Hong, Fernando Pirani, Renjie Li, Fei Li, Quanhua Sun, Ting Si and Xisheng Luo

The Journal of Chemical Physics, 2024, 160
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The effect of the intermolecular potential formulation on the state‐selected energy exchange rate coefficients in N2–N2 collisions

Alexander Kurnosov, Mario Cacciatore, Antonio Laganà, Fernando Pirani, Massimiliano Bartolomei and Ernesto Garcia

J Comput Chem, 2014, 35, 722
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Modeling Coronene Nanostructures: Analytical Potential, Stable Configurations and Ab Initio Energies

M. Bartolomei, F. Pirani and J. M. C. Marques

J. Phys. Chem. C, 2017, 121, 14330
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Energy exchange rate coefficients from vibrational inelastic O2(Σg−3) + O2(Σg−3) collisions on a new spin-averaged potential energy surface

Qizhen Hong, Quanhua Sun, Fernando Pirani, Mónica A. Valentín-Rodríguez, Ramón Hernández-Lamoneda, Cecilia Coletti, Marta I. Hernández and Massimiliano Bartolomei

The Journal of Chemical Physics, 2021, 154
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Features of Ar Solvation Shells in Neutral and Ionic Clustering: The Competitive Role of Two-Body and Many-Body Interactions

Margarita Albertí and Fernando Pirani

J. Phys. Chem. A, 2011, 115, 6394
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Closer versus Long Range Interaction Effects on the Non-Arrhenius Behavior of Quasi-Resonant O2 + N2 Collisions

A. Kurnosov, M. Cacciatore, F. Pirani, A. Laganà, C. Martí and E. Garcia

J. Phys. Chem. A, 2017, 121, 5088
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Intermolecular potential energy surfaces for the interaction between H2X (X O, S) and a metastable Ne*(3P2,0) atom

Stefano Falcinelli, Alessio Bartocci, Pietro Candori, Fernando Pirani and Franco Vecchiocattivi

Chemical Physics Letters, 2014, 614, 171
DOI: 10.1016/j.cplett.2014.09.017

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble‐Gas–Chlorine Systems

Fernando Pirani, David Cappelletti, Stefano Falcinelli, Diego Cesario, Francesca Nunzi, Leonardo Belpassi and Francesco Tarantelli

Angewandte Chemie, 2019, 131, 4239
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Chirality in molecular collision dynamics

Andrea Lombardi and Federico Palazzetti

J. Phys.: Condens. Matter, 2018, 30, 063003
DOI: 10.1088/1361-648X/aaa1c8

Competitive solvation of K+ by C6H6 and H2O in the K+-(C6H6)n-(H2O)m (n = 1–4; m = 1–6) aggregates

Margarita Albertí and Noelia Faginas Lago

Eur. Phys. J. D, 2013, 67
DOI: 10.1140/epjd/e2013-30753-x

A molecular beam scattering study of the weakly bound complexes of water and hydrogen sulphide with the main components of air

D. Cappelletti, P. Candori, L.F. Roncaratti and F. Pirani

Molecular Physics, 2010, 108, 2179
DOI: 10.1080/00268976.2010.495733

A 3D-analysis of the Cl−–benzene dimer solvation by Ar atoms

F. Huarte-Larrañaga, A. Aguilar, J. M. Lucas and M. Albertí

Theor Chem Acc, 2011, 128, 757
DOI: 10.1007/s00214-010-0790-y

Scattering of NO Molecules from a Graphite Surface: Selectivity of the Rotational Excitation by Inelastic Collisions

Maria Rutigliano and Fernando Pirani

ChemPhysChem, 2025
DOI: 10.1002/cphc.202500213

Stereodynamic Effects of CO Molecules Scattered from a Graphite Surface

Maria Rutigliano and Fernando Pirani

J. Phys. Chem. C, 2021, 125, 9074
DOI: 10.1021/acs.jpcc.1c00555

Solvation of ions in helium

Tomás González-Lezana, Olof Echt, Michael Gatchell, Massimiliano Bartolomei, José Campos-Martínez and Paul Scheier

International Reviews in Physical Chemistry, 2020, 39, 465
DOI: 10.1080/0144235X.2020.1794585

Interactions of Hydrogen Molecules with Halogen-Containing Diatomics from Ab Initio Calculations: Spherical-Harmonics Representation and Characterization of the Intermolecular Potentials

Alessandra F. Albernaz, Vincenzo Aquilanti, Patricia R. P. Barreto, Concetta Caglioti, Ana Claudia P. S. Cruz, Gaia Grossi, Andrea Lombardi and Federico Palazzetti

J. Phys. Chem. A, 2016, 120, 5315
DOI: 10.1021/acs.jpca.6b01718

Deactivation dynamics of carbon dioxide in gas phase at thermal and moderately high temperature regimes

Andrea Lombardi and Noelia Faginas-Lago

Chemical Physics Letters, 2021, 779, 138850
DOI: 10.1016/j.cplett.2021.138850

Molecular-beam study of the ammonia–noble gas systems: Characterization of the isotropic interaction and insights into the nature of the intermolecular potential

Fernando Pirani, Luiz F. Roncaratti, Leonardo Belpassi, Francesco Tarantelli and D. Cappelletti

The Journal of Chemical Physics, 2011, 135
DOI: 10.1063/1.3660199

Alkali-Ion Microsolvation with Benzene Molecules

J. M. C. Marques, J. L. Llanio-Trujillo, M. Albertí, A. Aguilar and F. Pirani

J. Phys. Chem. A, 2012, 116, 4947
DOI: 10.1021/jp302136u

Chirality of weakly bound complexes: The potential energy surfaces for the hydrogen-peroxide−noble-gas interactions

L. F. Roncaratti, L. A. Leal, F. Pirani, V. Aquilanti, G. M. e Silva and R. Gargano

The Journal of Chemical Physics, 2014, 141
DOI: 10.1063/1.4897136

The role of long-range interactions on the selectivity of gaseous molecule-surface scattering

Maria Rutigliano and Fernando Pirani

Chemical Physics Letters, 2021, 770, 138444
DOI: 10.1016/j.cplett.2021.138444

Modelling Charge Transfer in Weak Chemical Bonds: Insights from the Chemistry of Helium

Francesca Nunzi, Diego Cesario, Fernando Pirani, Leonardo Belpassi and Francesco Tarantelli

ChemPhysChem, 2018, 19, 1476
DOI: 10.1002/cphc.201800051

Revised gas-phase formation network of methyl cyanide: the origin of methyl cyanide and methanol abundance correlation in hot corinos

Lisa Giani, Cecilia Ceccarelli, Luca Mancini, Eleonora Bianchi, Fernando Pirani, Marzio Rosi and Nadia Balucani

Monthly Notices of the Royal Astronomical Society, 2023, 526, 4535
DOI: 10.1093/mnras/stad2892

Experimental and computational investigation of an ionic pathway to the formation of silicon sulphide in the interstellar medium

Matteo Michielan, Luca Mancini, Daniela Ascenzi, Marzio Rosi, Paolo Tosi, Fernando Pirani, Nadia Balucani, Dimitrios Skouteris and Cecilia Ceccarelli

A&A, 2025, 698, A205
DOI: 10.1051/0004-6361/202554558

A quantum–classical study of the effect of the long range tail of the potential on reactive and inelastic OH + H2 dynamics

Carles Martí, Antonio Laganà, Leonardo Pacifici, Fernando Pirani and Cecilia Coletti

Chemical Physics Letters, 2021, 769, 138404
DOI: 10.1016/j.cplett.2021.138404

A Model Potential for Acetonitrile: from Small Clusters to Liquid

M. Albertí, A. Amat, F. De Angelis and F. Pirani

J. Phys. Chem. B, 2013, 117, 7065
DOI: 10.1021/jp402827y

Velocity distributions in microskimmer supersonic expansion helium beams: High precision measurements and modeling

S. D. Eder, A. Salvador Palau, T. Kaltenbacher, G. Bracco and B. Holst

Review of Scientific Instruments, 2018, 89
DOI: 10.1063/1.5044203

Global Potentials for the Interaction between Rare Gases and Graphene-Based Surfaces: An Atom–Bond Pairwise Additive Representation

Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I. Hernández, José Campos-Martínez and Fernando Pirani

J. Phys. Chem. C, 2013, 117, 10512
DOI: 10.1021/jp401635t

Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules

David Cappelletti, Alessio Bartocci, Felice Grandinetti, Stefano Falcinelli, Leonardo Belpassi, Francesco Tarantelli and Fernando Pirani

Chemistry A European J, 2015, 21, 6234
DOI: 10.1002/chem.201406103

Improved Quantum–Classical Treatment of N2–N2 Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets

Qizhen Hong, Loriano Storchi, Quanhua Sun, Massimiliano Bartolomei, Fernando Pirani and Cecilia Coletti

J. Chem. Theory Comput., 2023, 19, 8557
DOI: 10.1021/acs.jctc.3c01103

Accurate rovibrational spectroscopy of relevant astrochemical complexes: CH4⋯CH4, CH4⋯N2 and CH4⋯Ar

Cassius M.C. Carvalho, Ricardo Gargano, João B.L. Martins and José Roberto S. Politi

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2025, 340, 126273
DOI: 10.1016/j.saa.2025.126273

Molecular beam scattering experiments on noble gas–propylene oxide: Total integral cross sections and potential energy surfaces of He– and Ne–C3H6O

Federico Palazzetti, David Cappelletti, Cecilia Coletti, Stefano Falcinelli and Fernando Pirani

The Journal of Chemical Physics, 2021, 155
DOI: 10.1063/5.0073737

Examination of the Feynman–Hibbs Approach in the Study of NeN-Coronene Clusters at Low Temperatures

Rocío Rodríguez-Cantano, Ricardo Pérez de Tudela, Massimiliano Bartolomei, Marta I. Hernández, José Campos-Martínez, Tomás González-Lezana, Pablo Villarreal, Javier Hernández-Rojas and José Bretón

J. Phys. Chem. A, 2016, 120, 5370
DOI: 10.1021/acs.jpca.6b01926

Iterative combining rules for the van der Waals potentials of mixed rare gas systems

L.M. Wei, P. Li and K.T. Tang

Chemical Physics Letters, 2017, 675, 40
DOI: 10.1016/j.cplett.2017.02.066

The Halogen-Bond Nature in Noble Gas–Dihalogen Complexes from Scattering Experiments and Ab Initio Calculations

Francesca Nunzi, Benedetta Di Erasmo, Francesco Tarantelli, David Cappelletti and Fernando Pirani

Molecules, 2019, 24, 4274
DOI: 10.3390/molecules24234274

Quantum-classical rate coefficients for O2 + N2 inelastic collisions with very high vibrational levels

Jiawei Yang, Qizhen Hong, Massimiliano Bartolomei, Fernando Pirani, Cecilia Coletti, Quanhua Sun and Jun Li

Phys. Rev. A, 2025, 111
DOI: 10.1103/PhysRevA.111.032804

A Generalized Formulation of Ion−π Electron Interactions: Role of the Nonelectrostatic Component and Probe of the Potential Parameter Transferability

M. Albertí, A. Aguilar, J. M. Lucas and F. Pirani

J. Phys. Chem. A, 2010, 114, 11964
DOI: 10.1021/jp105763h

Modeling of Energy Transfer From Vibrationally Excited CO2 Molecules: Cross Sections and Probabilities for Kinetic Modeling of Atmospheres, Flows, and Plasmas

Andrea Lombardi, Noelia Faginas-Lago, Leonardo Pacifici and Alessandro Costantini

J. Phys. Chem. A, 2013, 117, 11430
DOI: 10.1021/jp408522m

Trihydrogen Cation Helium Clusters: A New Potential Energy Surface

José Bretón, Javier Hernández‐Rojas, Marta I. Hernández, José Campos‐Martínez and Tomás González‐Lezana

ChemPhysChem, 2023, 24
DOI: 10.1002/cphc.202300425

Investigation of strength and nature of the weak intermolecular bond in NH2 radical-noble gas atom adducts and evaluation of their basic spectroscopic features

Rafael Ferreira de Menezes, Luiz Guilherme Machado de Macedo, João Batista Lopes Martins, Fernando Pirani and Ricardo Gargano

Chemical Physics Letters, 2021, 769, 138386
DOI: 10.1016/j.cplett.2021.138386

A global optimization perspective on molecular clusters

J. M. C. Marques, F. B. Pereira, J. L. Llanio-Trujillo, P. E. Abreu, M. Albertí, A. Aguilar, F. Pirani and M. Bartolomei

Phil. Trans. R. Soc. A., 2017, 375, 20160198
DOI: 10.1098/rsta.2016.0198

Rare gas-naphthalene interaction: Intermolecular potentials and clusters’ structures

Massimiliano Bartolomei, Marta I. Hernández, José Campos-Martínez, Esther García-Arroyo, Javier Hernández-Rojas, Fernando Pirani and Kilian Arteaga-Gutiérrez

Chemical Physics Letters, 2021, 773, 138565
DOI: 10.1016/j.cplett.2021.138565

Observation of Multiple Ordered Solvation Shells in Doped Helium Droplets: The Case of HeNCa2+

Eva Zunzunegui-Bru, Elisabeth Gruber, Teresa Lázaro, Massimiliano Bartolomei, Marta I. Hernández, José Campos-Martínez, Tomás González-Lezana, Stefan Bergmeister, Fabio Zappa, Paul Scheier, Ricardo Pérez de Tudela, Javier Hernández-Rojas and José Bretón

J. Phys. Chem. Lett., 2023, 14, 3126
DOI: 10.1021/acs.jpclett.3c00224

Collision Integrals for Interactions Involving Atoms in Electronically Excited States

Annarita Laricchiuta, Fernando Pirani, Gianpiero Colonna, Domenico Bruno, Claudine Gorse, Roberto Celiberto and Mario Capitelli

J. Phys. Chem. A, 2009, 113, 15250
DOI: 10.1021/jp9056779

O2 adsorption on defective Penta-Graphene lattices: A DFT study

Kleuton A. Lopes Lima, Marcelo L. Pereira Júnior, Fábio F. Monteiro, Luiz F. Roncaratti and Luiz A. Ribeiro Júnior

Chemical Physics Letters, 2021, 763, 138229
DOI: 10.1016/j.cplett.2020.138229

Graphdiyne Pores: “Ad Hoc” Openings for Helium Separation Applications

Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I. Hernández, José Campos-Martínez, Fernando Pirani and Giacomo Giorgi

J. Phys. Chem. C, 2014, 118, 29966
DOI: 10.1021/jp510124e

Development of accurate potentials for the physisorption of water on graphene

Jelle Vekeman, Inmaculada García Cuesta, Noelia Faginas-Lago, José Sánchez-Marín and Alfredo M. J. Sánchez de Merás

The Journal of Chemical Physics, 2023, 158
DOI: 10.1063/5.0131626

Rovibrational energies and spectroscopic constants for H2O−Ng complexes

Wiliam F. da Cunha, Rhuiago Mendes de Oliveira, Luiz F. Roncaratti, João B. L. Martins, Geraldo M. e Silva and Ricardo Gargano

J Mol Model, 2014, 20
DOI: 10.1007/s00894-014-2498-8

Quantum Chemical Computations of Gas-phase Glycolaldehyde Deuteration and Constraints on Its Formation Route

Fanny Vazart, Cecilia Ceccarelli, Nadia Balucani and Dimitrios Skouteris

ApJ, 2022, 941, 196
DOI: 10.3847/1538-4357/aca3a3

The interatomic bond between Cd and noble gas atoms: The nature of the intermolecular forces, the stability of the adducts, their spectroscopic and thermodynamical properties

Rhuiago Mendes de Oliveira, Layza Nunes de Sousa, Alynne Vieira Gregorio, Rafael Ferreira de Menezes, Kayla G. Sprenger, Luiz Guilherme Machado de Macedo, Fernando Pirani and Ricardo Gargano

Computational and Theoretical Chemistry, 2025, 1249, 115238
DOI: 10.1016/j.comptc.2025.115238

Intermolecular Interaction in the NH3–H2 and H2O–H2 Complexes by Molecular Beam Scattering Experiments: The Role of Charge Transfer

Fernando Pirani, David Cappelletti, Leonardo Belpassi and Francesco Tarantelli

J. Phys. Chem. A, 2013, 117, 12601
DOI: 10.1021/jp408214p

Selectivity and Stereodynamics Effects in the Scattering of Nitrogen Molecules from a Graphite Surface

Maria Rutigliano and Fernando Pirani

J. Phys. Chem. C, 2020, 124, 10470
DOI: 10.1021/acs.jpcc.0c00216

Impact of different potentials on the structures and energies of clusters

Zhinan Ma, Wensheng Cai and Xueguang Shao

J Comput Chem, 2011, 32, 3075
DOI: 10.1002/jcc.21891

Interaction of O2 with CH4, CF4, and CCl4 by Molecular Beam Scattering Experiments and Theoretical Calculations

David Cappelletti, Vincenzo Aquilanti, Alessio Bartocci, Francesca Nunzi, Francesco Tarantelli, Leonardo Belpassi and Fernando Pirani

J. Phys. Chem. A, 2016, 120, 5197
DOI: 10.1021/acs.jpca.6b00948

Editorial for the Special Issue on Long-range Intermolecular Interactions in Chemistry and Physics (in honour of Prof. Fernando Pirani)

David Cappelletti and Stefano Falcinelli

Chemical Physics Letters, 2022, 786, 139190
DOI: 10.1016/j.cplett.2021.139190

Experimental and theoretical assessment of the enhanced hydrogen adsorption on polycyclic aromatic hydrocarbons upon decoration with alkali metals

Anna Maria Reider, Siegfried Kollotzek, Paul Scheier, Florent Calvo, Ersin Yurtsever, Fernando Pirani, Massimiliano Bartolomei, Marta I. Hernández, Tomás González-Lezana and José Campos-Martínez

International Journal of Hydrogen Energy, 2024, 58, 525
DOI: 10.1016/j.ijhydene.2024.01.244

The Selective Role of Long‐Range Forces in the Stereodynamics of Ion–Molecule Reactions: The He++Methyl Formate Case From Guided‐Ion‐Beam Experiments

Andrea Cernuto, Fernando Pirani, Luca Matteo Martini, Paolo Tosi and Daniela Ascenzi

ChemPhysChem, 2018, 19, 51
DOI: 10.1002/cphc.201701096

Morphological study of the rainbow scattering of protons by graphene

M. Ćosić, M. Hadžijojić, S. Petrović and R. Rymzhanov

Chaos: An Interdisciplinary Journal of Nonlinear Science, 2021, 31
DOI: 10.1063/5.0059093

Benzene–Hydrogen Bond (C6H6–HX) Interactions: The Influence of the X Nature on their Strength and Anisotropy

M. Albertí, A. Aguilar, F. Huarte-Larrañaga, J. M. Lucas and F. Pirani

J. Phys. Chem. A, 2014, 118, 1651
DOI: 10.1021/jp410917x

Long-range strength and anisotropies of molecule-molecule interactions: Ab initio calculations, spherical harmonics expansions, and the second virial coefficient for the H2⋯F2 gaseous mixture

Eberth Correa, Alessandra F. Albernaz, Patricia R.P. Barreto and Vincenzo Aquilanti

Chemical Physics Letters, 2021, 779, 138845
DOI: 10.1016/j.cplett.2021.138845

Molecular Beam Scattering Experiments as a Sensitive Probe of the Interaction in Bromine–Noble Gas Complexes

David Cappelletti, Antonio Cinti, Andrea Nicoziani, Stefano Falcinelli and Fernando Pirani

Front. Chem., 2019, 7
DOI: 10.3389/fchem.2019.00320

A combined experimental and theoretical investigation of Cs+ ions solvated in HeN clusters

Ricardo Pérez de Tudela, Paul Martini, Marcelo Goulart, Paul Scheier, Fernando Pirani, Javier Hernández-Rojas, José Bretón, Josu Ortiz de Zárate, Massimiliano Bartolomei, Tomás González-Lezana, Marta I. Hernández, José Campos-Martínez and Pablo Villarreal

The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5092566

Modeling the Adsorption of Polycyclic Aromatic Hydrocarbons on Graphynes: An Improved Lennard-Jones Formulation

Anto James and Rotti Srinivasamurthy Swathi

J. Phys. Chem. A, 2022, 126, 3472
DOI: 10.1021/acs.jpca.2c01777

Are Micelles Needed to Form Methane Hydrates in Sodium Dodecyl Sulfate Solutions?

M. Albertí, A. Costantini, A. Laganá and F. Pirani

J. Phys. Chem. B, 2012, 116, 4220
DOI: 10.1021/jp301124z

Charge-Transfer Energy in the Water−Hydrogen Molecular Aggregate Revealed by Molecular-Beam Scattering Experiments, Charge Displacement Analysis, and ab Initio Calculations

Leonardo Belpassi, Michael L. Reca, Francesco Tarantelli, Luiz F. Roncaratti, Fernando Pirani, David Cappelletti, Alexandre Faure and Yohann Scribano

J. Am. Chem. Soc., 2010, 132, 13046
DOI: 10.1021/ja1056642

Molecular dynamics simulation of benzene

Zygmunt Trumpakaj and Bogumił B.J. Linde

Journal of Molecular Structure, 2016, 1107, 231
DOI: 10.1016/j.molstruc.2015.11.032

Microsolvation of Li+ in a Mixture of Argon and Krypton: Unveiling the Most Stable Structures of the Clusters

Wanderson S. Jesus, Frederico V. Prudente and Jorge M. C. Marques

J. Phys. Chem. A, 2019, 123, 2867
DOI: 10.1021/acs.jpca.9b00960

Cation−π-Anion Interaction in Alkali Ion−Benzene−Halogen Ion Clusters

Margarita Albertí, Antonio Aguilar and Fernando Pirani

J. Phys. Chem. A, 2009, 113, 14741
DOI: 10.1021/jp904852x

Vibrational Energy Transfer in CO+N2 Collisions: A Database for V–V and V–T/R Quantum-Classical Rate Coefficients

Qizhen Hong, Massimiliano Bartolomei, Cecilia Coletti, Andrea Lombardi, Quanhua Sun and Fernando Pirani

Molecules, 2021, 26, 7152
DOI: 10.3390/molecules26237152

On the development of an effective model potential to describe water interaction in neutral and ionic clusters

M. Albertí, A. Aguilar, D. Cappelletti, A. Laganà and F. Pirani

International Journal of Mass Spectrometry, 2009, 280, 50
DOI: 10.1016/j.ijms.2008.07.018

Borophene nanoclusters: Energetics and structures from analytical potentials

Farideh Zergani, Jorge M. C. Marques, Massimiliano Bartolomei and Fernando Pirani

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0239149

A Detailed Study of Electronic and Dynamic Properties of Noble Gas–Oxygen Molecule Adducts

Caio Vinícius Sousa Costa, Guilherme Carlos Carvalho de Jesus, Luiz Guilherme Machado de Macedo, Fernando Pirani and Ricardo Gargano

Molecules, 2022, 27, 7409
DOI: 10.3390/molecules27217409

Unlocking the serine mischarging paradox and inhibiting lactyltransferase activity of AlaRS by a single-point mutation

Wooyoung Park, Se-Young Son, Joonyeop Yi, Seungwoo Cha, Hankyeol Moon, Minyoung Kim, Sangho Ji, Wookyung Yu, Changmin Sung, Sun-Shin Cha and Ji-Sook Hahn

Nucleic Acids Research, 2025, 53
DOI: 10.1093/nar/gkaf462

Surface processes involving nitrogen molecules and atoms on silica surface at low temperature: the role of energy exchanges

Maria Rutigliano and Fernando Pirani

Plasma Sources Sci. Technol., 2022, 31, 094006
DOI: 10.1088/1361-6595/ac8e2d

Oscillatory characteristics of metallic nanoparticles inside lipid nanotubes

Fatemeh Sadeghi, Reza Ansari and Mansour Darvizeh

Eur. Phys. J. D, 2015, 69
DOI: 10.1140/epjd/e2015-60412-1

Computational Design of a Functionalized Substrate for Capturing Nanoparticles with Specific Size and Shape

Lin Shen, Hong-ming Ding and Yu-qiang Ma

Langmuir, 2018, 34, 9829
DOI: 10.1021/acs.langmuir.8b01398

Stochastic behaviors of an improved Gompertz tumor growth model with coupled two types noise

Huijun Lv, Guitian He, Hui Cheng and Yun Peng

Heliyon, 2022, 8, e11574
DOI: 10.1016/j.heliyon.2022.e11574

Complexes of Alkali Metal Cations and Molecular Hydrogen: Potential Energy Surfaces and Bound States

Massimiliano Bartolomei, Tomás González-Lezana, José Campos-Martínez, Marta I. Hernández and Fernando Pirani

J. Phys. Chem. A, 2019, 123, 8397
DOI: 10.1021/acs.jpca.9b05937

Electronic, spectroscopic, dynamic and thermodynamic properties of systems formed by noble gases and oxygen

Maria de Jesus Melo Brasil Neta, Rhuiago Mendes de Oliveira, Luiz Guilherme Machado de Macedo, Fernando Pirani and Ricardo Gargano

Computational and Theoretical Chemistry, 2023, 1230, 114397
DOI: 10.1016/j.comptc.2023.114397

Revealing Charge-Transfer Effects in Gas-Phase Water Chemistry

David Cappelletti, Enrico Ronca, Leonardo Belpassi, Francesco Tarantelli and Fernando Pirani

Acc. Chem. Res., 2012, 45, 1571
DOI: 10.1021/ar3000635

General treatment for stereo-dynamics of state-to-state chemi-ionization reactions

Stefano Falcinelli, Franco Vecchiocattivi and Fernando Pirani

Commun Chem, 2020, 3
DOI: 10.1038/s42004-020-0312-3

Growth of rare gases on coronene

Esther García-Arroyo, Marta I. Hernández, Tomás González-Lezana, José Campos-Martínez, Javier Hernández-Rojas and José Bretón

Theor Chem Acc, 2021, 140
DOI: 10.1007/s00214-021-02782-5

Full Dimensional Potential Energy Function and Calculation of State-Specific Properties of the CO+N2 Inelastic Processes Within an Open Molecular Science Cloud Perspective

Andrea Lombardi, Fernando Pirani, Massimiliano Bartolomei, Cecilia Coletti and Antonio Laganà

Front. Chem., 2019, 7
DOI: 10.3389/fchem.2019.00309

Flexibility in the Graphene Sheet: The Influence on Gas Adsorption from Molecular Dynamics Studies

Jelle Vekeman, José Sánchez-Marín, Alfredo Sánchez de Merás, Inmaculada Garcia Cuesta and Noelia Faginas-Lago

J. Phys. Chem. C, 2019, 123, 28035
DOI: 10.1021/acs.jpcc.9b07503

Past and present aspects of Italian plasma chemistry

Mario Capitelli and Lucia Daniela Pietanza

Rend. Fis. Acc. Lincei, 2019, 30, 31
DOI: 10.1007/s12210-019-00781-0

Advances in non-equilibrium $$\hbox {CO}_2$$ plasma kinetics: a theoretical and experimental review

Lucia Daniela Pietanza, Olivier Guaitella, Vincenzo Aquilanti, Iole Armenise, Annemie Bogaerts, Mario Capitelli, Gianpiero Colonna, Vasco Guerra, Richard Engeln, Elena Kustova, Andrea Lombardi, Federico Palazzetti and Tiago Silva

Eur. Phys. J. D, 2021, 75
DOI: 10.1140/epjd/s10053-021-00226-0

Exhaustive search for optimal molecular geometries using imaginary-time evolution on a quantum computer

Taichi Kosugi, Hirofumi Nishi and Yu-ichiro Matsushita

npj Quantum Inf, 2023, 9
DOI: 10.1038/s41534-023-00778-6

Accurate analytic intermolecular potential for the simulation of Na+ and K+ ion hydration in liquid water

N. Faginas-Lago, A. Lombardi, M. Albertí and G. Grossi

Journal of Molecular Liquids, 2015, 204, 192
DOI: 10.1016/j.molliq.2015.01.029

Identification of novel Aedes aegypti odorant-binding protein 1 modulators by ligand and structure-based approaches and bioassays

Moysés Fagundes de Araújo Neto, Cleydson Breno Rodrigues dos Santos, Jairo Torres Magalhães-Junior and Franco Henrique Andrade Leite

Journal of Biomolecular Structure and Dynamics, 2022, 40, 117
DOI: 10.1080/07391102.2020.1808074

Intermolecular interactions and the weakly bound precursor states of elementary physicochemical processes

Fernando Pirani, Stefano Falcinelli, Franco Vecchiocattivi, Vincenzo Aquilanti, Annarita Laricchiuta, Gianpiero Colonna and Mario Capitelli

Rend. Fis. Acc. Lincei, 2023, 34, 983
DOI: 10.1007/s12210-023-01204-x

The spontaneous synchronized dance of pairs of water molecules

Luiz F. Roncaratti, David Cappelletti and Fernando Pirani

The Journal of Chemical Physics, 2014, 140
DOI: 10.1063/1.4869595

Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases

Camila D’Avila Braga Sette, Thiago Ferreira da Cunha, Alessandra Sofia Kiametis, João Batista Lopes Martins and Ricardo Gargano

J Mol Model, 2019, 25
DOI: 10.1007/s00894-019-4023-6

Helium Isotopes Quantum Sieving through Graphtriyne Membranes

Marta I. Hernández, Massimiliano Bartolomei and José Campos-Martínez

Nanomaterials, 2020, 11, 73
DOI: 10.3390/nano11010073

The role of Na decoration on the hydrogen adsorption on coronene: A combined experimental and computational study

Esther García-Arroyo, Anna Maria Reider, Siegfried Kollotzek, Florian Foitzik, José Campos-Martínez, Massimiliano Bartolomei, Fernando Pirani, Marta I. Hernández, Massimo Mella and Paul Scheier

International Journal of Hydrogen Energy, 2024, 83, 387
DOI: 10.1016/j.ijhydene.2024.07.425

The Sticking of N2 on W(100) Surface: An Improvement in the Description of the Adsorption Dynamics Further Reconciling Theory and Experiment

Maria Rutigliano and Fernando Pirani

Molecules, 2023, 28, 7546
DOI: 10.3390/molecules28227546

Classical Trajectory Study of Collision Energy Transfer between Ne and C2H2 on a Full Dimensional Accurate Potential Energy Surface

Yang Liu, Yin Huang, Jianyi Ma and Jun Li

J. Phys. Chem. A, 2018, 122, 1521
DOI: 10.1021/acs.jpca.7b11483

Collisional autoionization dynamics of Ne∗(3P2,0)–H2O

Nadia Balucani, Alessio Bartocci, Brunetto Brunetti, Pietro Candori, Stefano Falcinelli, Federico Palazzetti, Fernando Pirani and Franco Vecchiocattivi

Chemical Physics Letters, 2012, 546, 34
DOI: 10.1016/j.cplett.2012.07.051

Energy and shape relaxation in binary atomic systems with realistic quantum cross sections

Reinel Sospedra-Alfonso and Bernie D. Shizgal

The Journal of Chemical Physics, 2013, 139
DOI: 10.1063/1.4816279

Inelastic N$$_2$$+H$$_2$$ collisions and quantum-classical rate coefficients: large datasets and machine learning predictions

Qizhen Hong, Loriano Storchi, Massimiliano Bartolomei, Fernando Pirani, Quanhua Sun and Cecilia Coletti

Eur. Phys. J. D, 2023, 77
DOI: 10.1140/epjd/s10053-023-00688-4

Selectivity in the inelastic rotational scattering of D 2 and HD molecules from graphite: Similarities and differences respect to the H 2 case

Maria Rutigliano and Fernando Pirani

Chemical Physics, 2018, 504, 38
DOI: 10.1016/j.chemphys.2018.02.024

A journey toward the heaven of chemical fidelity of intermolecular force fields

Anto James, Chris John, Ajay Melekamburath, Megha Rajeevan and Rotti Srinivasamurthy Swathi

WIREs Comput Mol Sci, 2022, 12
DOI: 10.1002/wcms.1599

RETRACTED:Exploring the intermolecular interactions in carbon disulfide dimer: An ab initio study using an improved Lennard–Jones potential energy surface for physical insights

Waqas Amber Gill, Muhammad Usman Khan, Zunaira Shafiq and Muhammad Ramzan Saeed Ashraf Janjua

J of Physical Organic Chem, 2024, 37
DOI: 10.1002/poc.4548

Wave Packet Calculations of the Quantum Transport of Atoms through Nanoporous Membranes

Alfonso Gijón, José Campos-Martínez and Marta I. Hernández

J. Phys. Chem. C, 2017, 121, 19751
DOI: 10.1021/acs.jpcc.7b04298

A molecular dynamics study of sodium dodecyl sulfate‐methane system in water using the improved lennard jones formulation

Alessandro Costantini, Margarita Albertí, Fernando Pirani and Antonio Laganà

Int J of Quantum Chemistry, 2012, 112, 1810
DOI: 10.1002/qua.23060

Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system

Jun Li and Hua Guo

The Journal of Chemical Physics, 2015, 143
DOI: 10.1063/1.4936660

Anab initioelectronic density study of the CH4–Ar, CH4–Xe, CH4–H2O and CH4–H2S complexes: insights into the nature of the intermolecular interaction

Alessio Bartocci, Federica Frati, Luiz F. Roncaratti, David Cappelletti, Francesco Tarantelli, Leonardo Belpassi and Fernando Pirani

Molecular Physics, 2015, 113, 3992
DOI: 10.1080/00268976.2015.1100344

Neutral-neutral and neutral-ion collision integrals for Y2O3-Ar plasma system

Gayatri D. Dhamale, Swastik Nath, Vikas L. Mathe and Srikumar Ghorui

Physics of Plasmas, 2017, 24
DOI: 10.1063/1.4985304

A study of the thermodynamic properties of H2 using EOS and molecular simulation methods

Juan David Figueroa, Santiago García Bayona and Gustavo A. Orozco

International Journal of Hydrogen Energy, 2025, 155, 150074
DOI: 10.1016/j.ijhydene.2025.150074

Transport cross sections from accurate intermolecular forces

Fernando Pirani, Mario Capitelli, Gianpiero Colonna and Annarita Laricchiuta

Rend. Fis. Acc. Lincei, 2019, 30, 49
DOI: 10.1007/s12210-019-00773-0

Hydrogen atom recombination on tungsten at high temperature: Experiment and Molecular Dynamics Simulation

M. Rutigliano, D. Santoro and M. Balat-Pichelin

Surface Science, 2014, 628, 66
DOI: 10.1016/j.susc.2014.05.007

Multilayer Graphtriyne Membranes for Separation and Storage of CO2: Molecular Dynamics Simulations of Post-Combustion Model Mixtures

Yusuf Bramastya Apriliyanto, Noelia Faginas-Lago, Stefano Evangelisti, Massimiliano Bartolomei, Thierry Leininger, Fernando Pirani, Leonardo Pacifici and Andrea Lombardi

Molecules, 2022, 27, 5958
DOI: 10.3390/molecules27185958

Molecular Dynamics of CH4/N2 Mixtures on a Flexible Graphene Layer: Adsorption and Selectivity Case Study

Jelle Vekeman, Noelia Faginas-Lago, Andrea Lombardi, Alfredo Sánchez de Merás, Inmaculada García Cuesta and Marzio Rosi

Front. Chem., 2019, 7
DOI: 10.3389/fchem.2019.00386

Weakly bound mercury-noble gas adducts: Strength, range and nature of the interaction, spectroscopic and thermodynamical properties

Rhuiago Mendes de Oliveira, Maria de Jesus Melo Brasil Neta, Janaina de Sousa Oliveira, Luiz Guilherme Machado de Macedo, Rafael Ferreira de Menezes, Fernando Pirani and Ricardo Gargano

Computational and Theoretical Chemistry, 2024, 1239, 114797
DOI: 10.1016/j.comptc.2024.114797

A Spectroscopic Validation of the Improved Lennard–Jones Model

Rhuiago Mendes de Oliveira, Luiz Guilherme Machado de Macedo, Thiago Ferreira da Cunha, Fernando Pirani and Ricardo Gargano

Molecules, 2021, 26, 3906
DOI: 10.3390/molecules26133906

Exploring NH3–NH3 interactions: A comparative study of force field and CCSD(T)/QZVPP calculations for thermodynamic analysis and second virial coefficient in gas-phase chemistry and atmospheric science

Muhammad Tariq Aziz, Waqas Amber Gill, Muhammad Kaleem Khosa, Saba Jamil, Songnan Li, Saad M. Alshehri and Muhammad Ramzan Saeed Ashraf Janjua

Journal of Solid State Chemistry, 2025, 345, 125246
DOI: 10.1016/j.jssc.2025.125246

Polar molecules engaged in pendular states captured by molecular-beam scattering experiments

Luiz F. Roncaratti, David Cappelletti, Pietro Candori and Fernando Pirani

Phys. Rev. A, 2014, 90
DOI: 10.1103/PhysRevA.90.012705

A novel intermolecular potential to describe the interaction between the azide anion and carbon nanotubes

Stefano Battaglia, Stefano Evangelisti, Thierry Leininger, Fernando Pirani and Noelia Faginas-Lago

Diamond and Related Materials, 2020, 101, 107533
DOI: 10.1016/j.diamond.2019.107533

Alternative analytical forms to model diatomic systems based on the deformed exponential function

José Erinaldo da Fonsêca, Heibbe Cristhian B. de Oliveira, Wiliam Ferreira da Cunha and Ricardo Gargano

J Mol Model, 2014, 20
DOI: 10.1007/s00894-014-2297-2

Carbon Dioxide Clathrate Hydrates: Selective Role of Intermolecular Interactions and Action of the SDS Catalyst

M. Albertí, F. Pirani and A. Laganà

J. Phys. Chem. A, 2013, 117, 6991
DOI: 10.1021/jp3126158

Scattering of diatomic molecules from graphite

Maria Rutigliano and Fernando Pirani

Rend. Fis. Acc. Lincei, 2024, 35, 25
DOI: 10.1007/s12210-023-01215-8

The stereodynamics of the Penning ionization of water by metastable neon atoms

Brunetto Giovanni Brunetti, Pietro Candori, Stefano Falcinelli, Fernando Pirani and Franco Vecchiocattivi

The Journal of Chemical Physics, 2013, 139
DOI: 10.1063/1.4826101

Molecular Dynamics Simulations of Small Clusters and Liquid Hydrogen Sulfide at Different Thermodynamic Conditions

M. Albertí, A. Amat, A. Aguilar and F. Pirani

J. Phys. Chem. A, 2016, 120, 4749
DOI: 10.1021/acs.jpca.5b11843

Ca+ Ions Solvated in Helium Clusters

Massimiliano Bartolomei, Paul Martini, Ricardo Pérez de Tudela, Tomás González-Lezana, Marta I. Hernández, José Campos-Martínez, Javier Hernández-Rojas, José Bretón and Paul Scheier

Molecules, 2021, 26, 3642
DOI: 10.3390/molecules26123642

A New Insight on Stereo-Dynamics of Penning Ionization Reactions

Stefano Falcinelli, Fernando Pirani, Pietro Candori, Brunetto G. Brunetti, James M. Farrar and Franco Vecchiocattivi

Front. Chem., 2019, 7
DOI: 10.3389/fchem.2019.00445

Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces

María Pilar de Lara-Castells, Massimiliano Bartolomei, Alexander O. Mitrushchenkov and Hermann Stoll

The Journal of Chemical Physics, 2015, 143
DOI: 10.1063/1.4935511

H2O2–Ng dynamics predictions using an accurate potential energy surface

Luciano A. Leal, Wiliam F. da Cunha, Luiz F. Roncaratti, Geraldo M. e Silva and Ricardo Gargano

Molecular Physics, 2015, 1
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The photoexcitation of crystalline ice and amorphous solid water: A molecular dynamics study of outcomes at 11 K and 125 K

J. Crouse, H.-P. Loock and N. M. Cann

The Journal of Chemical Physics, 2015, 143
DOI: 10.1063/1.4926666

Hierarchical Virtual Screening and Binding Free Energy Prediction of Potential Modulators of Aedes Aegypti Odorant-Binding Protein 1

Moysés F. A. Neto, Joaquín M. Campos, Amanda P. M. Cerqueira, Lucio R. de Lima, Glauber V. Da Costa, Ryan Da S. Ramos, Jairo T. Magalhães Junior, Cleydson B. R. Santos and Franco H. A. Leite

Molecules, 2022, 27, 6777
DOI: 10.3390/molecules27206777

Ar Solvation Shells in K+–HFBz: From Cluster Rearrangement to Solvation Dynamics

M. Albertí, N. Faginas Lago and F. Pirani

J. Phys. Chem. A, 2011, 115, 10871
DOI: 10.1021/jp206601m

On the role of charge transfer in the stabilization of weakly bound complexes involving water and hydrogen sulphide molecules

F. Pirani, P. Candori, M.S. Pedrosa Mundim, L. Belpassi, F. Tarantelli and D. Cappelletti

Chemical Physics, 2012, 398, 176
DOI: 10.1016/j.chemphys.2011.03.030

A molecular dynamics study of the evolution from the formation of the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 –( $${\text {H}}_{2}{\text {O}})_{n}$$ H 2 O ) n small aggregates to the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 solvation

M. Albertí, A. Amat, A. Aguilar, F. Huarte-Larrañaga, J. M. Lucas and F. Pirani

Theor Chem Acc, 2015, 134
DOI: 10.1007/s00214-015-1662-2

Semiempirical Potential in Kinetics Calculations on the HC3N + CN Reaction

Emília Valença Ferreira de Aragão, Luca Mancini, Noelia Faginas-Lago, Marzio Rosi, Dimitrios Skouteris and Fernando Pirani

Molecules, 2022, 27, 2297
DOI: 10.3390/molecules27072297

A molecular beam scattering investigation of methanol–noble gas complexes: Characterization of the isotropic potential and insights into the nature of the interaction

D. Cappelletti, P. Candori, S. Falcinelli, M. Albertí and F. Pirani

Chemical Physics Letters, 2012, 545, 14
DOI: 10.1016/j.cplett.2012.07.020

Transmission of Helium Isotopes through Graphdiyne Pores: Tunneling versus Zero Point Energy Effects

Marta I. Hernández, Massimiliano Bartolomei and José Campos-Martínez

J. Phys. Chem. A, 2015, 119, 10743
DOI: 10.1021/acs.jpca.5b08485

The electron couplings in the transition states: The stereodynamics of state to state autoionization processes

Stefano Falcinelli, Franco Vecchiocattivi and Fernando Pirani

The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5051174

Spectroscopy, lifetime, and charge-displacement of the methanol-noble gas complexes: An integrated experimental-theoretical investigation

Fernando M. Carvalho, Alessandra Sofia Kiametis, Alan Leone de Araújo Oliveira, Fernando Pirani and Ricardo Gargano

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, 246, 119049
DOI: 10.1016/j.saa.2020.119049

Formation of Large Ordered Helium Solvation Shells Around Multiply Charged Species: HeNHo2+ and HeNBi2+

Florian Foitzik, Massimiliano Bartolomei, José Campos‐Martínez, Fernando Pirani, Stefan Bergmeister, Lisa Ganner, Ianessa Stromberg, Fabio Zappa, Masoomeh Mahmoodi‐Darian, Tomás González‐Lezana and Elisabeth Gruber

Small Structures, 2025, 6
DOI: 10.1002/sstr.202500094

Hydrogen sulphide H2S and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes: A theoretical study of their dynamics, spectroscopy, and interactions

Alan Leone de Araujo Oliveira, Mônica de Abreu Silva, Fernando Pirani, Luiz Guilherme Machado de Macedo and Ricardo Gargano

Int J of Quantum Chemistry, 2020, 120
DOI: 10.1002/qua.26266

Energy transfer dynamics and kinetics of elementary processes (promoted) by gas‐phase CO2‐N2 collisions: Selectivity control by the anisotropy of the interaction

Andrea Lombardi, Fernando Pirani, Antonio Laganà and Massimiliano Bartolomei

J Comput Chem, 2016, 37, 1463
DOI: 10.1002/jcc.24359

Benzene water interaction: From gaseous dimers to solvated aggregates

M. Albertí, N. Faginas Lago and F. Pirani

Chemical Physics, 2012, 399, 232
DOI: 10.1016/j.chemphys.2011.08.009

Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular‐Dynamics Simulations

Jake Wilson, Noelia Faginas‐Lago, Jelle Vekeman, Inmaculada G. Cuesta, José Sánchez‐Marín and Alfredo Sánchez de Merás

ChemPhysChem, 2018, 19, 774
DOI: 10.1002/cphc.201701387

Confinement of $$\hbox {CO}_{2}$$ inside carbon nanotubes

Noelia Faginas-Lago, Yusuf Bramastya Apriliyanto and Andrea Lombardi

Eur. Phys. J. D, 2021, 75
DOI: 10.1140/epjd/s10053-021-00176-7

Potential energy function for HeS+ and transport properties of S+ in He

Amir H. Jalili, Hassan Behnejad, Ghazaleh Afsahi, Mahtab Gharibi and Larry A. Viehland

Chemical Physics Letters, 2013, 584, 49
DOI: 10.1016/j.cplett.2013.08.026

An improved artificial bee colony algorithm based on spider monkey optimization global search for complex benchmarks and engineering applications

Gurmeet Saini and Shimpi Singh Jadon

Phys. Scr., 2025, 100, 075229
DOI: 10.1088/1402-4896/ade0fc

Leading Interaction Components in the Structure and Reactivity of Noble Gases Compounds

Francesca Nunzi, Giacomo Pannacci, Francesco Tarantelli, Leonardo Belpassi, David Cappelletti, Stefano Falcinelli and Fernando Pirani

Molecules, 2020, 25, 2367
DOI: 10.3390/molecules25102367

Modelization of the $$\hbox {H}_{2}$$ H 2 adsorption on graphene and molecular dynamics simulation

N. Faginas-Lago, Md Bin Yeamin, J. Sánchez-Marín, I. G. Cuesta, M. Albertí and Alfredo Sánchez de Merás

Theor Chem Acc, 2017, 136
DOI: 10.1007/s00214-017-2110-2

Intermolecular Interaction in the H2S–H2 Complex: Molecular Beam Scattering Experiments and Ab-Inito Calculations

Alessio Bartocci, David Cappelletti, Fernando Pirani, Francesco Tarantelli and Leonardo Belpassi

J. Phys. Chem. A, 2014, 118, 6440
DOI: 10.1021/jp502170g

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble‐Gas–Chlorine Systems

Fernando Pirani, David Cappelletti, Stefano Falcinelli, Diego Cesario, Francesca Nunzi, Leonardo Belpassi and Francesco Tarantelli

Angew Chem Int Ed, 2019, 58, 4195
DOI: 10.1002/anie.201812889

Scattering of N2 molecules from tungsten surfaces: crystallographic anisotropy effects in the energy exchanges

Maria Rutigliano and Fernando Pirani

Chemical Physics, 2025, 598, 112838
DOI: 10.1016/j.chemphys.2025.112838

Combination of the variational iteration method and numerical algorithms for nonlinear problems

Xuechuan Wang, Qiuyi Xu and Satya N. Atluri

Applied Mathematical Modelling, 2020, 79, 243
DOI: 10.1016/j.apm.2019.10.034

The optical potential for Ne*(3P2,0) + CO chemi-ionization reactions: Nature of the intermolecular forces and selective formation of CO+ in ground (2Σ) and excited (2Π) electronic states

Stefano Falcinelli, Junwen Zou, Andreas Osterwalder, Eleonora Manuali, Franco Vecchiocattivi and Fernando Pirani

The Journal of Chemical Physics, 2025, 163
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A full dimensional grid empowered simulation of the CO2 + CO2 processes

Massimiliano Bartolomei, Fernando Pirani, Antonio Laganà and Andrea Lombardi

J Comput Chem, 2012, 33, 1806
DOI: 10.1002/jcc.23010

An innovative synergistic grid approach to the computational study of protein aggregation mechanisms

Noelia Faginas-Lago, Margarita Albertí, Alessandro Costantini, Antonio Laganà, Andrea Lombardi and Leonardo Pacifici

J Mol Model, 2014, 20
DOI: 10.1007/s00894-014-2226-4

Static and dynamic properties of anionic intermolecular aggregates: the I−–benzene–Ar n case

M. Albertí, A. Aguilar, J. M. Lucas and F. Pirani

Theor Chem Acc, 2009, 123, 21
DOI: 10.1007/s00214-009-0552-x

Can astronomical observations be used to constrain crucial chemical reactions? The methoxy case. SOLIS XVIII

Nadia Balucani, Cecilia Ceccarelli, Fanny Vazart, Francois Dulieu, Dimitrios Skouteris, Marzio Rosi, Fernando Pirani, Eleonora Bianchi, Paola Caselli and Claudio Codella

Monthly Notices of the Royal Astronomical Society, 2024, 528, 6706
DOI: 10.1093/mnras/stae232

Exploring the energy landscape of graphynes for noble gas adsorption using swarm intelligence

Megha Rajeevan and Rotti Srinivasamurthy Swathi

Artificial Intelligence Chemistry, 2024, 2, 100048
DOI: 10.1016/j.aichem.2024.100048

Molecular-Beam Scattering Experiments and Theoretical Calculations Probing Charge Transfer in Weakly Bound Complexes of Water

L. F. Roncaratti, L. Belpassi, D. Cappelletti, F. Pirani and F. Tarantelli

J. Phys. Chem. A, 2009, 113, 15223
DOI: 10.1021/jp905584p

Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrogen and their Equimolar Mixture

Jelle Vekeman, Daniel Bahamon, Inmaculada García Cuesta, Noelia Faginas-Lago, José Sánchez-Marín, Alfredo Sánchez de Merás and Lourdes F. Vega

Nanomaterials, 2021, 11, 2534
DOI: 10.3390/nano11102534

Vibrational deactivation in O(3P) + N2 collisions: from an old problem towards its solution

Qizhen Hong, Massimiliano Bartolomei, Fernando Pirani, Fabrizio Esposito, Quanhua Sun and Cecilia Coletti

Plasma Sources Sci. Technol., 2022, 31, 084008
DOI: 10.1088/1361-6595/ac86f3

Pairwise Model Potential and DFT Study of Li+Nen Clusters (n = 1–20): The Structural, Electronic, and Thermodynamic Properties

Nesrine Mabrouk, Jamila Dhiflaoui, Mohamed Bejaoui, Samah Saidi and Hamid Berriche

ACS Omega, 2023, 8, 41438
DOI: 10.1021/acsomega.3c05238

High-Resolution Crossed-Beam Dynamics Studies of the D + Para-H2 → HD + H Reaction at 1.21 eV

Shihao Li, Yiyang Shu, Zhibing Lu, Chang Luo, Fuyan Wu, Wentao Chen, Daofu Yuan and Xingan Wang

J. Phys. Chem. A, 2024, 128, 4467
DOI: 10.1021/acs.jpca.4c01822

Femtosecond-and-atom-resolved solvation dynamics of a Na+ ion in a helium nanodroplet

Simon H. Albrechtsen, Jeppe K. Christensen, Christian E. Petersen, Constant A. Schouder, Pedro Javier Carchi-Villalta, Iker Sánchez-Pérez, Massimiliano Bartolomei, Tomás González-Lezana, Fernando Pirani and Henrik Stapelfeldt

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0260588

Theoretical study of intermolecular interaction energy for $$\textrm{F}_{2}\cdots \textrm{F}_{2}$$ complex

Alessandra F. Albernaz, Patricia R. P. Barreto and Eberth Correa

Theor Chem Acc, 2023, 142
DOI: 10.1007/s00214-023-03027-3

Permeation of Fullerenes through Graphynes: Theoretical Design of Nanomechanical Oscillators

Anto James and Rotti Srinivasamurthy Swathi

J. Phys. Chem. C, 2019, 123, 10544
DOI: 10.1021/acs.jpcc.9b00992

Two Dimensional Imaging of the Virtual Source of a Supersonic Beam: Helium at 125 K

S. D. Eder, G. Bracco, T. Kaltenbacher and B. Holst

J. Phys. Chem. A, 2014, 118, 4
DOI: 10.1021/jp4082855

Krypton-methanol spectroscopic study: Assessment of the complexation dynamics and the role of the van der Waals interaction

Amanda Bárbara Mendes de Aquino, Luciano Almeida Leal, Valter H. Carvalho-Silva, Ricardo Gargano, Luiz Antônio Ribeiro Junior and Wiliam Ferreira da Cunha

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2018, 205, 179
DOI: 10.1016/j.saa.2018.06.110

Enhanced Flexibility of the O2 + N2 Interaction and Its Effect on Collisional Vibrational Energy Exchange

E. Garcia, A. Laganà, F. Pirani, M. Bartolomei, M. Cacciatore and A. Kurnosov

J. Phys. Chem. A, 2016, 120, 5208
DOI: 10.1021/acs.jpca.6b00962

Scattering of N2 Molecules from Silica Surfaces: Effect of Polymorph and Surface Temperature

Maria Rutigliano and Fernando Pirani

Molecules, 2022, 27, 7445
DOI: 10.3390/molecules27217445

Energy transfer upon collision of selectively excited CO2 molecules: State-to-state cross sections and probabilities for modeling of atmospheres and gaseous flows

A. Lombardi, N. Faginas-Lago, L. Pacifici and G. Grossi

The Journal of Chemical Physics, 2015, 143
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Molecular beam scattering experiments probing the interaction of Cl2 with simple molecules (D2, O2, D2O, ND3)

David Cappelletti, Stefano Falcinelli and Fernando Pirani

Chemical Physics Letters, 2021, 771, 138521
DOI: 10.1016/j.cplett.2021.138521

Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas- and Condensed-Phase Properties of Noble Gases

Kristian Kříž, Paul J. van Maaren and David van der Spoel

J. Chem. Theory Comput., 2024, 20, 2362
DOI: 10.1021/acs.jctc.3c01257

Charge Displacement Analysis—A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds

Gianluca Ciancaleoni, Francesca Nunzi and Leonardo Belpassi

Molecules, 2020, 25, 300
DOI: 10.3390/molecules25020300

Rare Gas−Benzene−Rare Gas Interactions: Structural Properties and Dynamic Behavior

Margarita Albertí

J. Phys. Chem. A, 2010, 114, 2266
DOI: 10.1021/jp9113927

Microsolvation of the Potassium Ion with Aromatic Rings: Comparison between Hexafluorobenzene and Benzene

J. M. C. Marques, J. L. Llanio-Trujillo, M. Albertí, A. Aguilar and F. Pirani

J. Phys. Chem. A, 2013, 117, 8043
DOI: 10.1021/jp405295b

From the LiI-(CH3CN)1–10 small clusters to the solvation process in acetonitrile solutions of lithium iodide

M. Albertí, A. Amat, F. De Angelis and F. Pirani

Journal of Molecular Liquids, 2016, 218, 294
DOI: 10.1016/j.molliq.2016.02.061

On the Influence of Rotational Motion of Oxygen Molecules on the Scattering from Graphite Surfaces

Maria Rutigliano and Fernando Pirani

J. Phys. Chem. C, 2019, 123, 11752
DOI: 10.1021/acs.jpcc.9b01966

Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be

Guilherme Carlos Carvalho de Jesus, Caio Vinícius Sousa Costa, Luiz Guilherme Machado de Macedo, Pedro Henrique de Oliveira Neto, Fernando Pirani and Ricardo Gargano

J Mol Model, 2023, 29
DOI: 10.1007/s00894-023-05512-9

A Bond−Bond Description of the Intermolecular Interaction Energy: The Case of the Weakly Bound Acetylene−Hydrogen Complex

F. Thibault, D. Cappelletti, F. Pirani and M. Bartolomei

J. Phys. Chem. A, 2009, 113, 14867
DOI: 10.1021/jp905055n

From the (NH3)2–5 clusters to liquid ammonia: Molecular dynamics simulations using the NVE and NpT ensembles

M. Albertí, A. Amat, Ll. Farrera and F. Pirani

Journal of Molecular Liquids, 2015, 212, 307
DOI: 10.1016/j.molliq.2015.09.016

Anisotropic forces and molecular dynamics

Fernando Pirani, Stefano Falcinelli, Franco Vecchiocattivi, Michele Alagia, Robert Richter and Stefano Stranges

Rend. Fis. Acc. Lincei, 2018, 29, 179
DOI: 10.1007/s12210-018-0668-9

Ab Initio Calculations of the Interaction Potential of the N2O–N2O Dimer: Strength of the Intermolecular Interactions and Physical Insights

Waqas Amber Gill and Muhammad Ramzan Saeed Ashraf Janjua

J. Phys. Chem. A, 2023, 127, 6175
DOI: 10.1021/acs.jpca.3c02634