ERD

Methane production by CO 2 hydrogenation reaction with and without solid phase catalysis

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Confinement of the Pentanitrogen Cation Inside Carbon Nanotubes

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Stability of mixed-oxide titanosilicates: dependency on size and composition from nanocluster to bulk

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Methane activation by alternant [N2O2]+ and [N2S2]+ cluster radical cations

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

The Role of Electronic Triplet States and High-Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: ...

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Insight into the optical properties of meso-pentafluorophenyl(PFP)-BODIPY: An attractive platform for functionalization ...

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Highly efficient surface hopping dynamics using a linear vibronic coupling model

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Signatures of Wigner localization in one-dimensional systems

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Oxygen Vacancies in Oxide Nanoclusters: When Silica Is More Reducible Than Titania

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spe...

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based B...

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

The magnetic fingerprint of dithiazolyl-based molecule magnets

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

A theoretical study on cyclacenes: Analytical tight-binding approach

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Hydrogen Bonding Regulates the Rigidity of Liposome-Encapsulated Chlorin Photosensitizers

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a ...

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Nonadiabatic dynamics simulations of singlet fission in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene crystals

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynam...

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Enhancing the Stability of Photogenerated Benzophenone Triplet Radical Pairs through Supramolecular Assembly

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Ion-induced molecular growth in clusters of small hydrocarbon chains

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Nitrogen Gas on Graphene: Pairwise Interaction Potentials

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Increasing Radical Character of Large [ n ]cyclacenes Unveiled by Wave Function Theory

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Knockout driven fragmentation of porphyrins

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach

Project: TCCM

Updated at: 28-04-2024

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Project acronym TCCM

Resources

Selected filters:

Methane production by CO 2 hydrogenation reaction with and without solid phase catalysis

Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models

Confinement of the Pentanitrogen Cation Inside Carbon Nanotubes

Stability of mixed-oxide titanosilicates: dependency on size and composition from nanocluster to bulk

Methane activation by alternant [N2O2]+ and [N2S2]+ cluster radical cations

The Role of Electronic Triplet States and High-Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: ...

Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study

Insight into the optical properties of meso-pentafluorophenyl(PFP)-BODIPY: An attractive platform for functionalization ...

The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

Highly efficient surface hopping dynamics using a linear vibronic coupling model

Signatures of Wigner localization in one-dimensional systems

Oxygen Vacancies in Oxide Nanoclusters: When Silica Is More Reducible Than Titania

Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spe...

Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based B...

Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks

The magnetic fingerprint of dithiazolyl-based molecule magnets

A theoretical study on cyclacenes: Analytical tight-binding approach

Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme

Hydrogen Bonding Regulates the Rigidity of Liposome-Encapsulated Chlorin Photosensitizers

A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes

Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes

Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a ...

Nonadiabatic dynamics simulations of singlet fission in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene crystals

Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynam...

Enhancing the Stability of Photogenerated Benzophenone Triplet Radical Pairs through Supramolecular Assembly

Ion-induced molecular growth in clusters of small hydrocarbon chains

Nitrogen Gas on Graphene: Pairwise Interaction Potentials

Increasing Radical Character of Large [ n ]cyclacenes Unveiled by Wave Function Theory

Knockout driven fragmentation of porphyrins

Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach