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Results: 124

Lluís Blancafort, Jun Wang
Stability and optical absorption of a comprehensive virtual library of minimal eumelanin oligomer models
Angew. Chem. Int. Ed., 2021, 60, 18800-18809
DOI: 10.1002/anie.202106289
Keywords: Computational chemistry, Density Functional Theory, Excited states, Photochemistry, Spectroscopy

Ahad Hanifpour, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater
1‐Decene oligomerization by new complexes bearing diamine‐diphenolates ligands: Effect of ligand structure
Appl Organomet Chem, 2021, e6227, 35
DOI: 10.1002/aoc.6227
Keywords: Catalysis, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Yuto Sakaguchi, Arnau Call, Kosei Yamauchi, Ken Sakai
Catalysis of CO2 reduction by diazapyridinophane complexes of Fe, Co, and Ni: CO2 binding triggered by combined frontier MO associations involving a SOMO
Dalton Trans., 2021, [], ASAP-
DOI: 10.1039/D1DT01877A
Keywords: Catalysis, Density Functional Theory, Photocatalysis, Reaction mechanisms, Sustainable Catalysis

Marc Montilla, Josep M. Luis, Pedro Salvador
Origin-Independent Decomposition of the Static Polarizability
J. Chem. Theory Comput., 2021, 17, 1098-1105
DOI: 10.1021/acs.jctc.0c00926
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Real-space analysis

Sebastian P. Sitkiewicz, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Many Electrons Does a Molecular Electride Hold?
J. Phys. Chem. A, 2021, 125, 4819-4835
DOI: 10.1021/acs.jpca.1c02760
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Nonlinear optical properties, Real-space analysis

Pau Besalú-Sala, Alexander Voityuk, Josep M. Luis, Miquel Solà
Evaluation of Charge-Transfer Rates in Fullerene-Based Donor-Acceptor Dyads with Different Density Functional Approximations
Phys. Chem. Chem. Phys., 2021, 23, 5376-5384
DOI: 10.1039/D0CP06510B
Keywords: Density Functional Theory, Electron and energy transfer, Fullerenes, Method development, Photovoltaic materials

Miquel Solà, Miquel Duran, Jordi Poater
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer
Theor Chem Acc, 2021, 140, 33
DOI: 10.1007/s00214-021-02730-3
Keywords: Chemical bonding, Density Functional Theory, Method development

Hong Yan, Deshuang Tu, Jordi Poater, Miquel Solà
The nido-Cage···π Bond: A Non-covalent Interaction between Boron Clusters and Aromatic Rings and Its Applicationst
Angew. Chem. Int. Ed., 2020, 59, 9018-9025
DOI: 10.1002/anie.201915290
Keywords: Aromaticity, Chemical bonding, Density Functional Theory

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Cyclo[18]carbon: the smallest all-carbon electron acceptor
Chem. Commun., 2020, 56, 352-355
DOI: 10.1039/c9cc08399e
Keywords: Density Functional Theory, Electron and energy transfer, Electron delocalization, Excited states, Photochemistry

Pascal Vermeeren, Thomas Hansen, Paul Jansen, Marcel Swart, Trevor A. Hamlin, F. Matthias Bickelhaupt
A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition
Chem. Eur. J., 2020, 26, 15538-15548
DOI: 10.1002/chem.202003831
Keywords: Computational chemistry, Density Functional Theory, Reaction mechanisms


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