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Journal Articles
- 2018
[j2]Nayara D. Coutinho, Flávio O. Sanches-Neto, Valter H. Carvalho-Silva
, Heibbe C. B. de Oliveira, Luiz A. Ribeiro, Vincenzo Aquilanti:
Kinetics of the OH+HCl→H2O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling. J. Comput. Chem. 39(30): 2508-2516 (2018)- 2017
- [j1]Valter H. Carvalho-Silva, Vincenzo Aquilanti, Heibbe C. B. de Oliveira, Kleber C. Mundim:
Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime. J. Comput. Chem. 38(3): 178-188 (2017)
Conference and Workshop Papers
- 2019
- [c20]Andrea Lombardi, Federico Palazzetti, Vincenzo Aquilanti:
Molecular Dynamics of Chiral Molecules in Hyperspherical Coordinates. ICCSA (6) 2019: 413-427 - [c19]Andrea Lombardi, Noelia Faginas Lago, Vincenzo Aquilanti:
The Invariance Approach to Structure and Dynamics: Classical Hyperspherical Coordinates. ICCSA (6) 2019: 428-438 - [c18]Concetta Caglioti, Robenilson Ferreira Dos Santos, Andrea Lombardi, Federico Palazzetti, Vincenzo Aquilanti:
Screens Displaying Structural Properties of Aminoacids in Polypeptide Chains: Alanine as a Case Study. ICCSA (6) 2019: 439-449 - [c17]Valter H. Carvalho-Silva, Eduardo C. Vaz, Nayara D. Coutinho, Hikaru Kobayashi, Yuki Kobayashi, Toshio Kasai, Federico Palazzetti, Andrea Lombardi, Vincenzo Aquilanti:
The Increase of the Reactivity of Molecular Hydrogen with Hydroxyl Radical from the Gas Phase versus an Aqueous Environment: Quantum Chemistry and Transition State-Theory Calculations. ICCSA (6) 2019: 450-459 - [c16]Cecilia Coletti, Federico Palazzetti, Roger W. Anderson, Vincenzo Aquilanti:
Hypergeometric Polynomials, Hyperharmonic Discrete and Continuous Expansions: Evaluations, Interconnections, Extensions. ICCSA (6) 2019: 460-476 - 2018
- [c15]Patrícia R. P. Barreto, Alessandra F. Albernaz, Vincenzo Aquilanti, Noelia Faginas Lago, Gaia Grossi, Andrea Lombardi, Federico Palazzetti, Fernando Pirani:
Potential Energy Surface for the Interaction of Helium with the Chiral Molecule Propylene Oxide. ICCSA (5) 2018: 593-604 - [c14]Nayara D. Coutinho, Vincenzo Aquilanti, Flávio O. Sanches-Neto, Eduardo C. Vaz, Valter H. Carvalho-Silva:
First-Principles Molecular Dynamics and Computed Rate Constants for the Series of OH-HX Reactions (X = H or the Halogens): Non-Arrhenius Kinetics, Stereodynamics and Quantum Tunnel. ICCSA (5) 2018: 605-623 - 2017
- [c13]Andrea Lombardi, Federico Palazzetti, Vincenzo Aquilanti, Fernando Pirani, Piergiorgio Casavecchia:
The Astrochemical Observatory: Experimental and Computational Focus on the Chiral Molecule Propylene Oxide as a Case Study. ICCSA (5) 2017: 267-280 - [c12]Nayara D. Coutinho, Valter H. Carvalho-Silva, Heibbe C. B. de Oliveira, Vincenzo Aquilanti:
The HI + OH → H2O + I Reaction by First-Principles Molecular Dynamics: Stereodirectional and anti-Arrhenius Kinetics. ICCSA (5) 2017: 297-313 - [c11]Vincenzo Aquilanti, Manuela S. Arruda, Cecilia Coletti, Robert G. Littlejohn, Robenilson F. Santos:
Combinatorial and Geometrical Origins of Regge Symmetries: Their Manifestations from Spin-Networks to Classical Mechanisms, and Beyond. ICCSA (5) 2017: 314-327 - [c10]Roger W. Anderson, Vincenzo Aquilanti:
Spherical and Hyperbolic Spin Networks: The q-extensions of Wigner-Racah 6j Coefficients and General Orthogonal Discrete Basis Sets in Applied Quantum Mechanics. ICCSA (5) 2017: 338-353 - [c9]Vincenzo Aquilanti, Concetta Caglioti, Andrea Lombardi, Glauciete S. Maciel, Federico Palazzetti:
Screens for Displaying Chirality Changing Mechanisms of a Series of Peroxides and Persulfides from Conformational Structures Computed by Quantum Chemistry. ICCSA (5) 2017: 354-368 - 2016
- [c8]Andrea Lombardi, Noelia Faginas Lago, Gaia Grossi, Federico Palazzetti, Vincenzo Aquilanti:
Collisional Energy Exchange in CO _2 -N _2 Gaseous Mixtures. ICCSA (1) 2016: 246-257 - [c7]Manuela S. Arruda, Robenilson F. Santos, Dimitri Marinelli, Vincenzo Aquilanti:
Spin-Coupling Diagrams and Incidence Geometry: A Note on Combinatorial and Quantum-Computational Aspects. ICCSA (1) 2016: 431-442 - 2014
- [c6]Ana Carla Peixoto Bitencourt, Mirco Ragni, Robert G. Littlejohn, Roger W. Anderson, Vincenzo Aquilanti:
The Screen Representation of Vector Coupling Coefficients or Wigner 3j Symbols: Exact Computation and Illustration of the Asymptotic Behavior. ICCSA (1) 2014: 468-481 - [c5]Dimitri Marinelli, Annalisa Marzuoli, Vincenzo Aquilanti, Roger W. Anderson, Ana Carla Peixoto Bitencourt, Mirco Ragni:
Symmetric Angular Momentum Coupling, the Quantum Volume Operator and the 7-spin Network: A Computational Perspective. ICCSA (1) 2014: 508-521 - 2013
- [c4]Danilo Calderini, Cecilia Coletti, Gaia Grossi, Vincenzo Aquilanti:
Continuous and Discrete Algorithms in Quantum Chemistry: Polynomial Sets, Spin Networks and Sturmian Orbitals. ICCSA (2) 2013: 32-45 - [c3]Roger W. Anderson, Vincenzo Aquilanti, Ana Carla Peixoto Bitencourt, Dimitri Marinelli, Mirco Ragni:
The Screen Representation of Spin Networks: 2D Recurrence, Eigenvalue Equation for 6j Symbols, Geometric Interpretation and Hamiltonian Dynamics. ICCSA (2) 2013: 46-59 - [c2]Mirco Ragni, Robert G. Littlejohn, Ana Carla Peixoto Bitencourt, Vincenzo Aquilanti, Roger W. Anderson:
The Screen Representation of Spin Networks: Images of 6j Symbols and Semiclassical Features. ICCSA (2) 2013: 60-72 - 2012
- [c1]Ana Carla Peixoto Bitencourt, Annalisa Marzuoli, Mirco Ragni, Roger W. Anderson, Vincenzo Aquilanti:
Exact and Asymptotic Computations of Elementary Spin Networks: Classification of the Quantum-Classical Boundaries. ICCSA (1) 2012: 723-737
Coauthor Index
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