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Cluster model study of the chemisorption of atomic hydrogen on the basal plane of graphite
1987-01-01 Barone, V; Lelj, F; Minichini, C; Russo, Nino; Toscano, Marirosa
Tautomeric equilibria of 2- and 4-thiouracil in gas phase and in solvent: A density functional study
2001-01-01 Marino, Tiziana; Russo, Nino; Sicilia, Emilia; Toscano, Marirosa
Transition states and energy barriers from density functional studies. Representative isomerization reactions
1994-01-01 Abashkin, Y; Russo, N; Toscano, Marirosa
A density functional study of oxo-hydroxy tautomerism of 5-fluorouracil
1997-01-01 Marino, T; Russo, N; Toscano, Marirosa
Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian Density functional method
1998-01-01 Mineva, T.; Russo, Nino; Sicilia, Emilia
Calculation of proton affinities and absolute gas basicities of X3 group VI triatomics. A density functional study
1996-01-01 Toscano, Marirosa; Russo, N; Rubio, J.
Density functional potential-energy hypersurface and reactivity indices in the isomerization of X3H+ (X=O,S,Se,Te)
1997-01-01 Mineva, T.; Russo, Nino; Sicilia, Emilia; Toscano, M.
Gas-Phase Theoretical Prediction of the Metal Affinity of Copper (I) ion for DNA and RNA Bases
2003-01-01 Russo, Nino; Toscano, Marirosa; Grand, A.
The molecular basis of working mechanism of natural polyphenolic antioxidants
2011-01-01 Leopoldini, M; Russo, Nino; Toscano, Marirosa
Correlation between Energy, Polarizability, and Hardness Profiles in the Isomerization Reaction of HNO and ClNO
2001-01-01 Mineva, T.; Russo, Nino; Sicilia, Emilia
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Opzioni
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Tipologia
- 1 Contributo su Rivista 556
- 1 Contributo su Rivista::1.1 Arti... 556
Data di pubblicazione
- 2020 - 2024 46
- 2010 - 2019 176
- 2000 - 2009 152
- 1990 - 1999 95
- 1980 - 1989 82
- 1971 - 1979 5
Rivista
- INTERNATIONAL JOURNAL OF QUANTUM ... 32
- JOURNAL OF MOLECULAR STRUCTURE. T... 30
- INORGANIC CHEMISTRY 29
- CHEMICAL PHYSICS LETTERS 26
- JOURNAL OF COMPUTATIONAL CHEMISTRY 26
- CHEMISTRY-A EUROPEAN JOURNAL 25
- JOURNAL OF PHYSICAL CHEMISTRY. A,... 25
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22
- JOURNAL OF PHYSICAL CHEMISTRY. B,... 21
- JOURNAL OF CHEMICAL THEORY AND CO... 20
Keyword
- DFT 27
- TDDFT 12
- Density functional theory 10
- density functional theory 10
- Chemistry (all) 8
- Humans 7
- PDT 6
- Physical and Theoretical Chemistry 6
- Thermodynamics 5
- Antineoplastic Agents 4
Lingua
- eng 527
- ita 8
- fre 2
- ger 2
- rus 1
Accesso al fulltext
- no fulltext 556