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School on HPC-2

Project: TCCM

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Project: TCCM

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School on HPC 1

Project: TCCM

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Project: TCCM

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School on HPC 3

Project: TCCM

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The Dark Side of Al(III) Chelation Therapy: A New Computational Hope

Project: TCCM

Updated at: 28-04-2024

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The future of information storage devices: molecule-based magnets

Project: TCCM

Updated at: 28-04-2024

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Foreseeing the course of chemical reactions with computers and theory

Project: TCCM

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Nanoscale mixing: the case of titanosilicates

Project: TCCM

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Hydrogen gas as alternative fuel

Project: TCCM

Updated at: 28-04-2024

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Papers-2

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Simulation of Methane Production from Carbon Dioxide on a Collaborative Research Infrastructure

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Networked computing for ab initio modeling the chemical storage of alternative energy:Fifth term report (September-Novem...

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Looking for new materials with applications in organic solar cells

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Novel sources of clean energy: Where functional polynitrogen materials meet society’s needs.

Project: TCCM

Updated at: 28-04-2024

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What is photodynamic therapy? Insights from computational chemistry

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Ab initio modeling the chemical storage of alternative energy

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Organic photovoltaic advantages.. or challenges?

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Ruthenium nitrosyl complexes: a useful kind of molecular photoswitches

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Knockout space molecules: much to learn we still have

Project: TCCM

Updated at: 28-04-2024

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Can drugs become toxic when exposed to light?

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Computational Modelling of Selectivity in Cobalt‐Catalyzed Propene Hydroformylation

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

The role of the long-range tail of the potential in O 2 + N 2 collisional inelastic vibrational energy transfers

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Excited-State Gradients in Polarizable QM/MM Models: An Induced Dipole Formulation

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic...

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Closer versus Long Range Interaction Effects on the Non-Arrhenius Behavior of Quasi-Resonant O 2 + N 2 Collisions

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

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Newsletters

Tutorial 1

School on HPC-2

Facebook

School on HPC 1

Papers-1

School on HPC 3

The Dark Side of Al(III) Chelation Therapy: A New Computational Hope

The future of information storage devices: molecule-based magnets

Foreseeing the course of chemical reactions with computers and theory

Nanoscale mixing: the case of titanosilicates

Hydrogen gas as alternative fuel

Papers-2

Simulation of Methane Production from Carbon Dioxide on a Collaborative Research Infrastructure

Networked computing for ab initio modeling the chemical storage of alternative energy:Fifth term report (September-Novem...

Looking for new materials with applications in organic solar cells

Novel sources of clean energy: Where functional polynitrogen materials meet society’s needs.

What is photodynamic therapy? Insights from computational chemistry

Ab initio modeling the chemical storage of alternative energy

Organic photovoltaic advantages.. or challenges?

Ruthenium nitrosyl complexes: a useful kind of molecular photoswitches

Knockout space molecules: much to learn we still have

Can drugs become toxic when exposed to light?

Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals

Computational Modelling of Selectivity in Cobalt‐Catalyzed Propene Hydroformylation

The role of the long-range tail of the potential in O 2 + N 2 collisional inelastic vibrational energy transfers

Excited-State Gradients in Polarizable QM/MM Models: An Induced Dipole Formulation

Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions

A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic...

Closer versus Long Range Interaction Effects on the Non-Arrhenius Behavior of Quasi-Resonant O 2 + N 2 Collisions