List of works - Michele Ceotto

"Divide and conquer" semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems

scientific article

"Divide-and-conquer" semiclassical molecular dynamics: An application to water clusters

scientific article published on 01 March 2018

A Close Look at the Structure of the TiO2-APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Experimental and Theoretical Study

scientific article (publication date: 12 January 2017)

A quantum mechanical insight into S2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl⋯CHCl pre-reaction complex with the VENUS suite of codes

scientific article published on 01 October 2018

A quantum method for thermal rate constant calculations from stationary phase approximation of the thermal flux-flux correlation function integral

scientific article

About the Nitrogen Location in Nanocrystalline N-Doped TiO2: Combined DFT and EXAFS Approach

Accelerated Superposition State Molecular Dynamics for Condensed Phase Systems

scientific article published on 01 April 2008

Accelerated direct semiclassical molecular dynamics using a compact finite difference Hessian scheme

scientific article published on 01 February 2013

An Efficient Computational Approach for the Calculation of the Vibrational Density of States.

scientific article

An effective semiclassical approach to IR spectroscopy

scientific article published on 01 May 2019

Anharmonic calculations of vibrational spectra for molecular adsorbates: A divide-and-conquer semiclassical molecular dynamics approach

scientific article published on 01 March 2020

Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine

scientific article published on 28 August 2020

Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics

scientific article published on 01 August 2018

Application of the mixed time-averaging semiclassical initial value representation method to complex molecular spectra.

scientific article published in October 2017

Atomistic Explanation for Interlayer Charge Transfer in Metal-Semiconductor Nanocomposites: The Case of Silver and Anatase.

scientific article published on 19 October 2017

Evaluating the Accuracy of Hessian Approximations for Direct Dynamics Simulations

scientific article published on 28 November 2012

Fighting the curse of dimensionality in first-principles semiclassical calculations: Non-local reference states for large number of dimensions ⬇️

scientific article published on December 7, 2011

First principles semiclassical calculations of vibrational eigenfunctions

scientific article published on 01 June 2011

First-principles semiclassical initial value representation molecular dynamics

scientific article published on 26 March 2009

Graphics processing units accelerated semiclassical initial value representation molecular dynamics

scientific article published in May 2014

Heavy Atom Tunneling in Organic Reactions at Coupled Cluster Potential Accuracy with a Parallel Implementation of Anharmonic Constant Calculations and Semiclassical Transition State Theory

scientific article published on 07 January 2022

Helium isotope enrichment by resonant tunneling through nanoporous graphene bilayers

scientific article published on 22 May 2014

Impregnation versus Bulk Synthesis: How the Synthetic Route Affects the Photocatalytic Efficiency of Nb/Ta:N Codoped TiO2 Nanomaterials

scholarly article by Luca Rimoldi et al published 8 October 2015 in Journal of Physical Chemistry C

Improved semiclassical dynamics through adiabatic switching trajectory sampling

scientific article published on 01 December 2019

Kinetics versus thermodynamics in the proline catalyzed aldol reaction

scientific article published on 06 May 2016

Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N-methylacetamide

scientific article published on 01 November 2020

Mixed semiclassical initial value representation time-averaging propagator for spectroscopic calculations ⬇️

scientific article published on 01 March 2016

Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics

article

Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu(100)

scientific article published on 01 August 2010

On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum.

scientific article published on 10 May 2017

Parallel Implementation of Semiclassical Transition State Theory

scientific article published on 13 March 2019

Photocatalytic removal of ethanol and acetaldehyde by N-promoted TiO2 films: The role of the different nitrogen sources

scholarly article by D. Meroni et al published March 2011 in Catalysis Today

Protonated glycine supramolecular systems: the need for quantum dynamics

scientific article published on 17 September 2018

Quantum Anharmonic Calculations of Vibrational Spectra for Water Adsorbed on Titania Anatase(101) Surface: Dissociative versus Molecular Adsorption

scientific article published in 2022

Quantum reaction rate from higher derivatives of the thermal flux-flux autocorrelation function at time zero

scientific article published in January 2005

Reduced rovibrational coupling Cartesian dynamics for semiclassical calculations: Application to the spectrum of the Zundel cation

scientific article published on 01 September 2019

Representing molecular ground and excited vibrational eigenstates with nuclear densities obtained from semiclassical initial value representation molecular dynamics

scientific article published on 01 December 2020

Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories

scientific article published on 27 September 2013

Role of Pr on the Semiconductor Properties of Nanotitania. An Experimental and First-Principles Investigation

Role of the Nitrogen Source in Determining Structure and Morphology of N-Doped Nanocrystalline TiO2

article

Second Generation Nitrogen Doped Titania Nanoparticles: A Comprehensive Electronic and Microstructural Picture

Semiclassical "Divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems

scientific article published on 06 July 2017

Semiclassical vibrational spectroscopy with Hessian databases

scientific article published on 01 June 2019

Simplified approach to the mixed time-averaging semiclassical initial value representation for the calculation of dense vibrational spectra

scientific article published on 01 March 2018

Test of the quantum instanton approximation for thermal rate constants for some collinear reactions

scientific article published in April 2004

The first HyDRA challenge for computational vibrational spectroscopy ⬇️

scientific article published on 03 August 2023

The importance of the pre-exponential factor in semiclassical molecular dynamics ⬇️

scientific article published in October 2016

Unraveling the Cooperative Mechanism of Visible-Light Absorption in Bulk N,Nb Codoped TiO2 Powders of Nanomaterials

scholarly article by Chiara Marchiori et al published 6 October 2014 in Journal of Physical Chemistry C

Unsupervised Machine Learning Neural Gas Algorithm for Accurate Evaluations of the Hessian Matrix in Molecular Dynamics

scientific article published on 27 October 2021

Vibrational investigation of nucleobases by means of divide and conquer semiclassical dynamics

scientific article published on 01 June 2019

Wettability of bare and fluorinated silanes: a combined approach based on surface free energy evaluations and dipole moment calculations

scientific article published on 18 September 2012

List of works by Michele Ceotto

"Divide and conquer" semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems

"Divide-and-conquer" semiclassical molecular dynamics: An application to water clusters

A Close Look at the Structure of the TiO2-APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Experimental and Theoretical Study

A quantum mechanical insight into S2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl⋯CHCl pre-reaction complex with the VENUS suite of codes

A quantum method for thermal rate constant calculations from stationary phase approximation of the thermal flux-flux correlation function integral

About the Nitrogen Location in Nanocrystalline N-Doped TiO2: Combined DFT and EXAFS Approach

Accelerated Superposition State Molecular Dynamics for Condensed Phase Systems

Accelerated direct semiclassical molecular dynamics using a compact finite difference Hessian scheme

An Efficient Computational Approach for the Calculation of the Vibrational Density of States.

An effective semiclassical approach to IR spectroscopy

Anharmonic calculations of vibrational spectra for molecular adsorbates: A divide-and-conquer semiclassical molecular dynamics approach

Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine

Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics

Application of the mixed time-averaging semiclassical initial value representation method to complex molecular spectra.

Atomistic Explanation for Interlayer Charge Transfer in Metal-Semiconductor Nanocomposites: The Case of Silver and Anatase.

Evaluating the Accuracy of Hessian Approximations for Direct Dynamics Simulations

Fighting the curse of dimensionality in first-principles semiclassical calculations: Non-local reference states for large number of dimensions ⬇️

First principles semiclassical calculations of vibrational eigenfunctions

First-principles semiclassical initial value representation molecular dynamics

Graphics processing units accelerated semiclassical initial value representation molecular dynamics

Heavy Atom Tunneling in Organic Reactions at Coupled Cluster Potential Accuracy with a Parallel Implementation of Anharmonic Constant Calculations and Semiclassical Transition State Theory

Helium isotope enrichment by resonant tunneling through nanoporous graphene bilayers

Impregnation versus Bulk Synthesis: How the Synthetic Route Affects the Photocatalytic Efficiency of Nb/Ta:N Codoped TiO2 Nanomaterials

Improved semiclassical dynamics through adiabatic switching trajectory sampling

Kinetics versus thermodynamics in the proline catalyzed aldol reaction

Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N-methylacetamide

Mixed semiclassical initial value representation time-averaging propagator for spectroscopic calculations ⬇️

Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics

Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu(100)

On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum.

Parallel Implementation of Semiclassical Transition State Theory

Photocatalytic removal of ethanol and acetaldehyde by N-promoted TiO2 films: The role of the different nitrogen sources

Protonated glycine supramolecular systems: the need for quantum dynamics

Quantum Anharmonic Calculations of Vibrational Spectra for Water Adsorbed on Titania Anatase(101) Surface: Dissociative versus Molecular Adsorption

Quantum reaction rate from higher derivatives of the thermal flux-flux autocorrelation function at time zero

Reduced rovibrational coupling Cartesian dynamics for semiclassical calculations: Application to the spectrum of the Zundel cation

Representing molecular ground and excited vibrational eigenstates with nuclear densities obtained from semiclassical initial value representation molecular dynamics

Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories

Role of Pr on the Semiconductor Properties of Nanotitania. An Experimental and First-Principles Investigation

Role of the Nitrogen Source in Determining Structure and Morphology of N-Doped Nanocrystalline TiO2

Second Generation Nitrogen Doped Titania Nanoparticles: A Comprehensive Electronic and Microstructural Picture

Semiclassical "Divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems

Semiclassical vibrational spectroscopy with Hessian databases

Simplified approach to the mixed time-averaging semiclassical initial value representation for the calculation of dense vibrational spectra

Test of the quantum instanton approximation for thermal rate constants for some collinear reactions

The first HyDRA challenge for computational vibrational spectroscopy ⬇️

The importance of the pre-exponential factor in semiclassical molecular dynamics ⬇️

Unraveling the Cooperative Mechanism of Visible-Light Absorption in Bulk N,Nb Codoped TiO2 Powders of Nanomaterials

Unsupervised Machine Learning Neural Gas Algorithm for Accurate Evaluations of the Hessian Matrix in Molecular Dynamics

Vibrational investigation of nucleobases by means of divide and conquer semiclassical dynamics

Wettability of bare and fluorinated silanes: a combined approach based on surface free energy evaluations and dipole moment calculations