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

Project: SEMICOMPLEX

Updated at: 27-04-2024

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Project acronym SEMICOMPLEX

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

Project: SEMICOMPLEX

Updated at: 27-04-2024

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Project acronym SEMICOMPLEX

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

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Project acronym SEMICOMPLEX

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

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Project acronym SEMICOMPLEX

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

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Project acronym SEMICOMPLEX

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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Project acronym SEMICOMPLEX

Semiclassical vibrational spectroscopy with Hessian databases

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An effective semiclassical approach to IR spectroscopy

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

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Project acronym SEMICOMPLEX

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

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

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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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Project acronym SEMICOMPLEX

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

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Project acronym SEMICOMPLEX

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

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Updated at: 27-04-2024

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Project acronym SEMICOMPLEX

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?

Project: SEMICOMPLEX

Updated at: 27-04-2024

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Project acronym SEMICOMPLEX

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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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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Updated at: 27-04-2024

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Project acronym SEMICOMPLEX

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

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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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Project acronym SEMICOMPLEX

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

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Project acronym SEMICOMPLEX

“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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Semiclassical Molecular Dynamics for Spectroscopic Calculations

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How many water molecules are needed to solvate one?

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Updated at: 27-04-2024

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Project acronym SEMICOMPLEX

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Selected filters:

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

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

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...

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

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

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

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 Ana...

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

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

Qual è la più piccola goccia d'acqua?

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...

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

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

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

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

“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

Semiclassical Molecular Dynamics for Spectroscopic Calculations

How many water molecules are needed to solvate one?