Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 21
| Title | Author(s) | Source | Page(s) |
| Electrostatics and tailoring for aggregation of small linear molecules: An ab initio study | Singh, Gurmeet; Gadre, Shridhar R | IJC-A Vol.53A(08-09) [August-September 2014] | 1019-1030 |
| Quantum information description of reactive systems | Nalewajski, Roman F | IJC-A Vol.53A(08-09) [August-September 2014] | 1010-1018 |
| Unraveling the reaction mechanism, enantio and diastereoselectivities of selenium ylide promoted epoxidation | Jaccob, Madhavan; Sabapathi, Gopal; Sundar, J Vijaya; Kolandaivel, P; Subramanian, V; Venuvanalingam, Ponnambalam | IJC-A Vol.53A(08-09) [August-September 2014] | 1001-1009 |
| Enhanced interaction of molecular oxygen with amino acid complexes of silver and gold clusters | Manzoor, Dar; Pal, Sourav | IJC-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, Gabriel | IJC-A Vol.53A(08-09) [August-September 2014] | 992-995 |
| Quantifying dispersion interaction: A study of alkane and alkene dimers | Premkumar, J Richard; Umadevi, Deivasigamani; Sastry, G Narahari | IJC-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 Tho | IJC-A Vol.53A(08-09) [August-September 2014] | 978-984 |
| On the relationship among Ghosh-Berkowitz-Parr entropy, Shannon entropy and Fisher information | Rong, Chunying; Lu, Tian; Chattaraj, Pratim K; Liu, Shubin | IJC-A Vol.53A(08-09) [August-September 2014] | 970-977 |
| Local thermodynamical formalism for ensembles of excited states | Nagy, Á | IJC-A Vol.53A(08-09) [August-September 2014] | 965-969 |
| Average local ionization potential within the framework of the electron localization function | Chamorro, Eduardo; Pérez, Patricia; Duque-Noreña, Mario; Romagnoli, Pierre Paul; Pons, Daniel; González, Mauricio | IJC-A Vol.53A(08-09) [August-September 2014] | 958-964 |
| Evaluation of hardness in Kohn-Sham theory with local density and generalized gradient approximations | Gázquez, José L; Gómez, Badhin; Hinojosa, Fernando D; Vela, Alberto | IJC-A Vol.53A(08-09) [August-September 2014] | 949-957 |
| High reactivity of triazolinediones as superelectrophiles in polar reactions: A DFT study | Domingo, Luis R; Emamian, Saeed R | IJC-A Vol.53A(08-09) [August-September 2014] | 940-948 |
| Hypervirial theorems and scaling relations in density functional theory | Ghosh, Swapan K | IJC-A Vol.53A(08-09) [August-September 2014] | 936-939 |
| Limits of the concept of reactivity | Savin, Andreas | IJC-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 theory | Levy, Mel | IJC-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 G | IJC-A Vol.53A(08-09) [August-September 2014] | 929-931 |
| Solvation of graphene sheets vs. dimerization: A theoretical study | Hajgató, Balázs; Güryel, Songül; Dauphin, Yves; Blairon, Jean-Marie; Lier, Gregory Van; Miltner, Hans E; Proft, Frank De; Geerlings, Paul | IJC-A Vol.53A(08-09) [August-September 2014] | 1058-1063 |
| Polarization, reactivity and quantum molecular capacitance: From electrostatics to density functional theory | Delarue, Patrice; Senet, Patrick | IJC-A Vol.53A(08-09) [August-September 2014] | 1052-1057 |
| Soft nuclear density and nuclear repulsion | Carbó-Dorca, Ramon | IJC-A Vol.53A(08-09) [August-September 2014] | 1043-1051 |
| A gradient-based trust radius update suitable for saddle point and transition state optimization | Ayers, Paul W; Rabi, Sandra | IJC-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
