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Llistar Títols per Matèria "Molecular dynamics"

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Format	Data	Títol	Autor
Format	Data	Títol	Autor
	2012	Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field	Domingo Toro, Alex ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Graaf, Coen de ; Broer, Ria
		Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field	Domingo Toro, Alex ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Graaf, Coen de ; Broer, Ria
	1998	Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities	Bishop, David M. ; Luis Luis, Josep Maria ; Kirtman, Bernard
		Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities	Bishop, David M. ; Luis Luis, Josep Maria ; Kirtman, Bernard
	juliol 2024	Anàlisi bioinformàtic de les interaccions i selectivitat d’inhibidors dels receptors Sigma 1 i Sigma 2	Rispau Rustullet, Ferran
	juny 2024	Anàlisi bioinformàtic de la proteïna supressora de ferroptosi FSP1 i la seva interacció amb l’inhibidor icFSP1	Fernández Bergés, Marc
	2000	Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers	Champagne, Benoît ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Andrés, José Luís ; Kirtman, Bernard
		Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers	Champagne, Benoît ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Andrés, José Luís ; Kirtman, Bernard
	2002	Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?	Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
		Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?	Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
		Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules	Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
	15 febrer 2020	Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules	Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
	25 març 2004	Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules	Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
	1999	Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes	Daza, Martha C. ; Dobado, J. A. ; Molina Molina, José ; Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Villaveces, José Luis
		Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes	Daza, Martha C. ; Dobado, J. A. ; Molina Molina, José ; Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Villaveces, José Luis
	2005	Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene	Luis Luis, Josep Maria ; Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Bishop, David M. ; Kirtman, Bernard
		Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene	Luis Luis, Josep Maria ; Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Bishop, David M. ; Kirtman, Bernard
	2005	Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects	Voityuk, Alexander A.
		Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects	Voityuk, Alexander A.
	7 juliol 2023	Computational exploration and design of HHDH variants with novel synthetically useful functionalities	Estévez-Gay, Miquel
	2 juny 2023	Computational strategies for understanding the molecular basis of biochemical and biocatalytic processes	Calvó-Tusell, Carla
		Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III. Arbitrary double-well potentials	Reis, Heribert C. ; Luis Luis, Josep Maria ; Garcia Borràs, Marc ; Kirtman, Bernard
	14 gener 2014	Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III. Arbitrary double-well potentials	Reis, Heribert ; Luis Luis, Josep Maria ; Garcia Borràs, Marc ; Kirtman, Bernard
	2008	Conformations of poly{G}-poly{C} π stacks with high hole mobility	Voityuk, Alexander A.
		Conformations of poly{G}-poly{C} π stacks with high hole mobility	Voityuk, Alexander A.

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