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Research Interests
1. Development of the "Unified Reaction Valley Approach (URVA)" for mechanistic studies; analysis of symmetry-allowed and symmetry-forbidden pericyclic reactions; classification of different types of chemical reactions according to their reaction path curvature patterns; development of a reaction path following algorithm in the case of barrier less reactions: investigation of catalytic reactions.
2. Computer assisted drug design as an efficient tool to reduce the development time for new drugs: computer assisted design of new non-toxic enediyne anti-cancer leads; description of natural endiynes; investigation of artimicin (antimalaria drug), resourcin, dopamin, etc.; description of the chemical reactivity of acrylamide in heated food.
3. Study of chemical bonding using the virial analysis of the electron density distribution, NMR spin-spin coupling constants and vibrational force constants; using adiabatic internal vibrational modes for determining the strength of a bond.
4. Investigation of structure and stability of van der Waals complexes; analysis of the forces that act between molecules in bulk matter; investigation of van der Waals interactions between a solute and a solvent or between adsorbed molecules on surfaces.
5. Development of new quantum chemical methods: DFT methods for the description of van der Waals complexes; ROSS-DFT for biradicals, self-interaction error free DFT methods.
1. Development of the "Unified Reaction Valley Approach (URVA)" for mechanistic studies; analysis of symmetry-allowed and symmetry-forbidden pericyclic reactions; classification of different types of chemical reactions according to their reaction path curvature patterns; development of a reaction path following algorithm in the case of barrier less reactions: investigation of catalytic reactions.
2. Computer assisted drug design as an efficient tool to reduce the development time for new drugs: computer assisted design of new non-toxic enediyne anti-cancer leads; description of natural endiynes; investigation of artimicin (antimalaria drug), resourcin, dopamin, etc.; description of the chemical reactivity of acrylamide in heated food.
3. Study of chemical bonding using the virial analysis of the electron density distribution, NMR spin-spin coupling constants and vibrational force constants; using adiabatic internal vibrational modes for determining the strength of a bond.
4. Investigation of structure and stability of van der Waals complexes; analysis of the forces that act between molecules in bulk matter; investigation of van der Waals interactions between a solute and a solvent or between adsorbed molecules on surfaces.
5. Development of new quantum chemical methods: DFT methods for the description of van der Waals complexes; ROSS-DFT for biradicals, self-interaction error free DFT methods.
Research Interests
Papers共 337 篇Author StatisticsCo-AuthorSimilar Experts
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Journal of Molecular Modelingno. 7 (2024): 1-17
Alberto Boccuni, Bárbara Maria Teixeira Costa Peluzo, Filippo Bodo, Giacomo Ambrogio,Jefferson Maul, Davide Mitoli,Giovanni Vignale,Stefano Pittalis,Elfi Kraka, Jacques K Desmarais, Alessandro Erba
The journal of physical chemistry letterspp.7442-7448, (2024)
Chemical Physics Letterspp.141416, (2024)
JOURNAL OF COMPUTATIONAL CHEMISTRYno. 13 (2024): 1033-1045
The journal of physical chemistry. A (2024)
JOURNAL OF COMPUTATIONAL CHEMISTRYno. 14 (2024): 1130-1142
JOURNAL OF COMPUTATIONAL CHEMISTRYno. 9 (2024): 574-588
Journal of Molecular Modelingno. 4 (2024): 1-12
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