Lista de obras - Sergio Rampino - Dominio Público Uruguay

A Comparison of the Isotope Effect for the N + N2 Reaction Calculated on Two Potential Energy Surfaces

A Dynamics Investigation of the C + CH+ → C2+ + H Reaction on an ab Initio Bond-Order-Like Potential

artículo científico publicado en 2016

A Grid Empowered Virtual Versus Real Experiment for the Barrierless Li + FH → LiF + H Reaction

A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy surfaces

artículo científico publicado en 2009

A priori modeling of chemical reactions on computational grid platforms: Workflows and data models

A study of the impact of long range interactions on the reactivity of N + N 2 using the Grid Empowered Molecular Simulator GEMS

Accurate Quantum Dynamics on Grid Platforms: Some Effects of Long Range Interactions on the Reactivity of N + N2

An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes

artículo científico publicado en 2014

An extension of the grid empowered molecular simulator to quantum reactive scattering

artículo científico publicado en 2011

Automated Simulation of Gas-Phase Reactions on Distributed and Cloud Computing Infrastructures

scholarly article by Sergio Rampino et al published 2017 in Lecture Notes in Computer Science

Bond order uniform grids for quantum reactive scattering

COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond

Charge-displacement analysis via natural orbitals for chemical valence in the four-component relativistic framework.

artículo científico publicado en 2018

Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry

artículo científico publicado en 2015

Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis

scientific article published on 25 June 2020

Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality

artículo científico publicado en 2020

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

artículo científico publicado en 2013

Configuration-Space Sampling in Potential Energy Surface Fitting: A Space-Reduced Bond-Order Grid Approach

scientific article published on 29 December 2015

Cover Picture: Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes (Chem. Eur. J. 26/2016)

Diving into Chemical Bonding: An Immersive Analysis of the Electron Charge Rearrangement through Virtual Reality

article by Andrea Salvadori et al published 2 October 2018 in Journal of Computational Chemistry

Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach II.

artículo científico publicado en 2013

Exploiting coordination geometry to selectively predict the σ-donor and π-acceptor abilities of ligands: a back-and-forth journey between electronic properties and spectroscopy

artículo científico publicado en 2018

Ferrocenes with simple chiral substituents: an in-depth theoretical and experimental VCD and ECD study

scientific article published on 01 May 2019

Full Parallel Implementation of an All-Electron Four-Component Dirac-Kohn-Sham Program

artículo científico publicado en 2014

Fundamentals: general discussion

artículo científico publicado en 2016

Gold-superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study

artículo científico publicado en 2015

GriF: A Grid framework for a Web Service approach to reactive scattering

Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes

artículo científico publicado en 2016

How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes† †Electronic supplementary information (ESI) available: Additional figures and DFT-optimized XYZ geometries for all the co

artículo científico publicado en 2015

Microscopic branching processes: The O + O2reaction and its relaxed potential representations

On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes

artículo científico publicado en 2017

On the temperature dependence of the rate coefficient of formation of C$_2^+$ from C + CH+

artículo científico publicado en 2016

Potential-Energy Surfaces for Ring-Puckering Motions of Flexible Cyclic Molecules through Cremer-Pople Coordinates: Computation, Analysis, and Fitting

artículo científico publicado en 2019

The Chemical Bond and s-d Hybridization in Coinage Metal(I) Cyanides

scientific article published on 09 August 2019

The O + O2 reaction: quantum detailed probabilities and thermal rate coefficients

Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions

Theory meets experiment for noncovalent complexes: the puzzling case of pnicogen interactions

artículo científico publicado en 2018

Thermal Fluctuations on Förster Resonance Energy Transfer in Dyadic Solar Cell Sensitizers: A Combined Ab Initio Molecular Dynamics and TDDFT Investigation

Thermal Rate Coefficients for the Astrochemical Process C + CH+ → C2+ + H by Ring Polymer Molecular Dynamics ⬇️

artículo científico publicado en 2016

Lista de obras de Sergio Rampino

A Comparison of the Isotope Effect for the N + N2 Reaction Calculated on Two Potential Energy Surfaces

A Dynamics Investigation of the C + CH+ → C2+ + H Reaction on an ab Initio Bond-Order-Like Potential

A Grid Empowered Virtual Versus Real Experiment for the Barrierless Li + FH → LiF + H Reaction

A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy surfaces

A priori modeling of chemical reactions on computational grid platforms: Workflows and data models

A study of the impact of long range interactions on the reactivity of N + N 2 using the Grid Empowered Molecular Simulator GEMS

Accurate Quantum Dynamics on Grid Platforms: Some Effects of Long Range Interactions on the Reactivity of N + N2

An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes

An extension of the grid empowered molecular simulator to quantum reactive scattering

Automated Simulation of Gas-Phase Reactions on Distributed and Cloud Computing Infrastructures

Bond order uniform grids for quantum reactive scattering

COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond

Charge-displacement analysis via natural orbitals for chemical valence in the four-component relativistic framework.

Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry

Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis

Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

Configuration-Space Sampling in Potential Energy Surface Fitting: A Space-Reduced Bond-Order Grid Approach

Cover Picture: Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes (Chem. Eur. J. 26/2016)

Diving into Chemical Bonding: An Immersive Analysis of the Electron Charge Rearrangement through Virtual Reality

Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach II.

Exploiting coordination geometry to selectively predict the σ-donor and π-acceptor abilities of ligands: a back-and-forth journey between electronic properties and spectroscopy

Ferrocenes with simple chiral substituents: an in-depth theoretical and experimental VCD and ECD study

Full Parallel Implementation of an All-Electron Four-Component Dirac-Kohn-Sham Program

Fundamentals: general discussion

Gold-superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study

GriF: A Grid framework for a Web Service approach to reactive scattering

Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes

Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes

How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes† †Electronic supplementary information (ESI) available: Additional figures and DFT-optimized XYZ geometries for all the co

Microscopic branching processes: The O + O2reaction and its relaxed potential representations

On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes

On the temperature dependence of the rate coefficient of formation of C$_2^+$ from C + CH+

Potential-Energy Surfaces for Ring-Puckering Motions of Flexible Cyclic Molecules through Cremer-Pople Coordinates: Computation, Analysis, and Fitting

The Chemical Bond and s-d Hybridization in Coinage Metal(I) Cyanides

The O + O2 reaction: quantum detailed probabilities and thermal rate coefficients

Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions

Theory meets experiment for noncovalent complexes: the puzzling case of pnicogen interactions

Thermal Fluctuations on Förster Resonance Energy Transfer in Dyadic Solar Cell Sensitizers: A Combined Ab Initio Molecular Dynamics and TDDFT Investigation

Thermal Rate Coefficients for the Astrochemical Process C + CH+ → C2+ + H by Ring Polymer Molecular Dynamics ⬇️

Thermal rate coefficients in collinear versus bent transition state reactions: the N+N2case study