IJC-A Vol.53A(08-09) [August-September 2014] : [21] Collection home page


Special Issue on Chemical Reactivity Theory
Guest Editor: Prof. Pratim Kumar Chattaraj

  Cover Page

  Title Page



  From the Guest Editor


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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 21
Electrostatics and tailoring for aggregation of small linear molecules: An ab initio study Singh, Gurmeet; Gadre, Shridhar RIJC-A Vol.53A(08-09) [August-September 2014]1019-1030
Quantum information description of reactive systemsNalewajski, Roman FIJC-A Vol.53A(08-09) [August-September 2014]1010-1018
Unraveling the reaction mechanism, enantio and diastereoselectivities of selenium ylide promoted epoxidationJaccob, Madhavan; Sabapathi, Gopal; Sundar, J Vijaya; Kolandaivel, P; Subramanian, V; Venuvanalingam, PonnambalamIJC-A Vol.53A(08-09) [August-September 2014]1001-1009
Enhanced interaction of molecular oxygen with amino acid complexes of silver and gold clustersManzoor, Dar; Pal, SouravIJC-A Vol.53A(08-09) [August-September 2014]996-1000
On the nature of CH62+Jalife, Said; Grande-Aztatzi, Rafael; Morenoa, Diego; Fernández-Herrera, María A; Osorio, Edison; Pan, Sudip; Schleyer, Paul von Ragué; Martínez-Guajardo, Gerardo; Merino, GabrielIJC-A Vol.53A(08-09) [August-September 2014]992-995
Quantifying dispersion interaction: A study of alkane and alkene dimersPremkumar, J Richard; Umadevi, Deivasigamani; Sastry, G NarahariIJC-A Vol.53A(08-09) [August-September 2014]985-991
Structural similarity between boron oxide Bn(BO)n2– and boron hydride BnHn2– dianions (n = 4–12)Tai, Truong Ba; Tam, Nguyen Minh; Nguyen, Minh ThoIJC-A Vol.53A(08-09) [August-September 2014]978-984
On the relationship among Ghosh-Berkowitz-Parr entropy, Shannon entropy and Fisher informationRong, Chunying; Lu, Tian; Chattaraj, Pratim K; Liu, ShubinIJC-A Vol.53A(08-09) [August-September 2014]970-977
Local thermodynamical formalism for ensembles of excited statesNagy, ÁIJC-A Vol.53A(08-09) [August-September 2014]965-969
Average local ionization potential within the framework of the electron localization functionChamorro, Eduardo; Pérez, Patricia; Duque-Noreña, Mario; Romagnoli, Pierre Paul; Pons, Daniel; González, MauricioIJC-A Vol.53A(08-09) [August-September 2014]958-964
Evaluation of hardness in Kohn-Sham theory with local density and generalized gradient approximationsGázquez, José L; Gómez, Badhin; Hinojosa, Fernando D; Vela, AlbertoIJC-A Vol.53A(08-09) [August-September 2014]949-957
High reactivity of triazolinediones as superelectrophiles in polar reactions: A DFT studyDomingo, Luis R; Emamian, Saeed RIJC-A Vol.53A(08-09) [August-September 2014]940-948
Hypervirial theorems and scaling relations in density functional theoryGhosh, Swapan KIJC-A Vol.53A(08-09) [August-September 2014]936-939
Limits of the concept of reactivitySavin, AndreasIJC-A Vol.53A(08-09) [August-September 2014]933-935
Thoughts upon the approaching thirtieth anniversary of two seminal coordinate scaling papers in density functional theoryLevy, MelIJC-A Vol.53A(08-09) [August-September 2014]932
Is it impossible to find the universal density functional? Or is it just well-hidden?Ayers, Paul W; Parr, Robert GIJC-A Vol.53A(08-09) [August-September 2014]929-931
Solvation of graphene sheets vs. dimerization: A theoretical studyHajgató, Balázs; Güryel, Songül; Dauphin, Yves; Blairon, Jean-Marie; Lier, Gregory Van; Miltner, Hans E; Proft, Frank De; Geerlings, PaulIJC-A Vol.53A(08-09) [August-September 2014]1058-1063
Polarization, reactivity and quantum molecular capacitance: From electrostatics to density functional theoryDelarue, Patrice; Senet, PatrickIJC-A Vol.53A(08-09) [August-September 2014]1052-1057
Soft nuclear density and nuclear repulsionCarbó-Dorca, RamonIJC-A Vol.53A(08-09) [August-September 2014]1043-1051
A gradient-based trust radius update suitable for saddle point and transition state optimizationAyers, Paul W; Rabi, SandraIJC-A Vol.53A(08-09) [August-September 2014]1036-1042
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 21