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Research Interests:
The Gagliardi group develops novel wave function-based quantum chemical methods and applies them to study problems related to renewable energies. We combine multireference theories with density functional theory. We develop force-fields from first principles to be used in classical simulations. We employ these methods to explore molecular systems and materials relevant to catalysis, carbon dioxide separations, photochemical processes, spectroscopy and heavy-element chemistry.
The Gagliardi group develops novel wave function-based quantum chemical methods and applies them to study problems related to renewable energies. We combine multireference theories with density functional theory. We develop force-fields from first principles to be used in classical simulations. We employ these methods to explore molecular systems and materials relevant to catalysis, carbon dioxide separations, photochemical processes, spectroscopy and heavy-element chemistry.
Research Interests
Papers共 776 篇Author StatisticsCo-AuthorSimilar Experts
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JOURNAL OF PHYSICAL CHEMISTRY C (2024)
JOURNAL OF PHYSICAL CHEMISTRY Ano. 9 (2024): 1698-1706
Journal of chemical theory and computationno. 9 (2024): 3637-3658
JOURNAL OF THE AMERICAN CHEMICAL SOCIETYno. 5 (2024): 3521-3530
JOURNAL OF CHEMICAL THEORY AND COMPUTATIONno. 8 (2024): 3121-3130
The Journal of Physical Chemistry C (2024)
Hai Lin,Yan Zhang,Soroosh Pezeshki,Adam W. Duster, Bo Wang,Xin-Ping Wu, Shi-Wen Zheng,Laura Gagliardi,Donald G. Truhlar
COMPUTER PHYSICS COMMUNICATIONS (2024): 108987-108987
The journal of physical chemistry lettersno. 22 (2024): 5954-5963
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