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

Project: SEMICOMPLEX

Updated at: 27-04-2024

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

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Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics

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A quantum mechanical insight into S N 2 reactions: Semiclassical initial value representation calculations of vibrationa...

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“Divide and conquer” semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dim...

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Project acronym SEMICOMPLEX

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

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Project acronym SEMICOMPLEX

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

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

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

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Herman-Kluk propagator is free from zero-point energy leakage

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Protonated glycine supramolecular systems: the need for quantum dynamics

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

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

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A Close Look at the Structure of the TiO 2 -APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Expe...

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Representing molecular ground and excited vibrational eigenstates with nuclear densities obtained from semiclassical ini...

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Anharmonic calculations of vibrational spectra for molecular adsorbates: A divide-and-conquer semiclassical molecular dy...

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Reduced rovibrational coupling Cartesian dynamics for semiclassical calculations: Application to the spectrum of the Zun...

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Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation

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Improved semiclassical dynamics through adiabatic switching trajectory sampling

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

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Semiclassical vibrational spectroscopy with Hessian databases

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An effective semiclassical approach to IR spectroscopy

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Heavy Atom Tunneling in Organic Reactions at Coupled Cluster Potential Accuracy with a Parallel Implementation of Anharm...

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On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectros...

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Thermal and Nuclear Quantum Effects at the Antiferroelectric to Paraelectric Phase Transition in KOHand KOD Crystals

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

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

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Qual è la più piccola goccia d'acqua?

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“Direct measurement and modeling of spontaneous charge migration across anatase–brookite nanoheterojunctions”

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Zwitter Ionization of Glycine at Outer Space Conditions due to Microhydration by Six Water Molecules

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Updated at: 27-04-2024

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Project acronym SEMICOMPLEX

Resources

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

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

Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics

A quantum mechanical insight into S N 2 reactions: Semiclassical initial value representation calculations of vibrationa...

“Divide and conquer” semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dim...

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

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

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

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

Herman-Kluk propagator is free from zero-point energy leakage

Protonated glycine supramolecular systems: the need for quantum dynamics

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

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

A Close Look at the Structure of the TiO 2 -APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Expe...

Representing molecular ground and excited vibrational eigenstates with nuclear densities obtained from semiclassical ini...

Anharmonic calculations of vibrational spectra for molecular adsorbates: A divide-and-conquer semiclassical molecular dy...

Reduced rovibrational coupling Cartesian dynamics for semiclassical calculations: Application to the spectrum of the Zun...

Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation

Improved semiclassical dynamics through adiabatic switching trajectory sampling

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

Semiclassical vibrational spectroscopy with Hessian databases

An effective semiclassical approach to IR spectroscopy

Heavy Atom Tunneling in Organic Reactions at Coupled Cluster Potential Accuracy with a Parallel Implementation of Anharm...

On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectros...

Thermal and Nuclear Quantum Effects at the Antiferroelectric to Paraelectric Phase Transition in KOHand KOD Crystals

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

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

Qual è la più piccola goccia d'acqua?

“Direct measurement and modeling of spontaneous charge migration across anatase–brookite nanoheterojunctions”

Zwitter Ionization of Glycine at Outer Space Conditions due to Microhydration by Six Water Molecules