We employ the tools of natural bond orbital (NBO) and natural resonance theory (NRT) analysis to demonstrate the robustness, consistency, and accuracy with which Linus Pauling’s qualitative conceptions of directional hybridization and resonance delocalization are manifested in all known variants of modern computational quantum chemistry methodology
A combined strategy that unifies our interacting quantum atoms approach (IQA), a chemically intuitiv...
Tesis con mención internacionalThe chemical bond might be considered as the central pillar of chemis...
We describe a unified picture of symmetry-breaking electronic interactions that are usually describe...
Hybrids were introduced by Pauling within the Valence Bond method on intuitive grounds a long time a...
The influence of Linus Pauling on the understanding of chemical bonding is critically examined. Paul...
We describe a practical algorithm for calculating NBO-based “resonance natural bond orbitals” (RNBOs...
Department of Chemistry, University of Kalyani, Kalyani-741 235, India Manuscript received 30 July ...
Quantum chemistry employs techniques in mathematics, physics and chemistry to understand the behavio...
AbstractBrief historical review of the applications of symmetry arguments in interpreting the electr...
We review the current status of quantum chemistry as a predictive tool of chemistry and molecular ph...
ABSTRACT: A cross ELF/NCI analysis is tested over prototypical organic reactions. The synergetic use...
Abstract: Discussing the relationship of mathematics to chemistry is closely related to the emergenc...
Abstract. An historical overview is given of the relevant steps that allowed the genesis of the quan...
Accurate quantum computational chemistry has evolved dramatically. The size of molecular systems, wh...
The quasi-atomic analysis of <i>ab initio</i> electronic wave functions in full valence spaces, whic...
A combined strategy that unifies our interacting quantum atoms approach (IQA), a chemically intuitiv...
Tesis con mención internacionalThe chemical bond might be considered as the central pillar of chemis...
We describe a unified picture of symmetry-breaking electronic interactions that are usually describe...
Hybrids were introduced by Pauling within the Valence Bond method on intuitive grounds a long time a...
The influence of Linus Pauling on the understanding of chemical bonding is critically examined. Paul...
We describe a practical algorithm for calculating NBO-based “resonance natural bond orbitals” (RNBOs...
Department of Chemistry, University of Kalyani, Kalyani-741 235, India Manuscript received 30 July ...
Quantum chemistry employs techniques in mathematics, physics and chemistry to understand the behavio...
AbstractBrief historical review of the applications of symmetry arguments in interpreting the electr...
We review the current status of quantum chemistry as a predictive tool of chemistry and molecular ph...
ABSTRACT: A cross ELF/NCI analysis is tested over prototypical organic reactions. The synergetic use...
Abstract: Discussing the relationship of mathematics to chemistry is closely related to the emergenc...
Abstract. An historical overview is given of the relevant steps that allowed the genesis of the quan...
Accurate quantum computational chemistry has evolved dramatically. The size of molecular systems, wh...
The quasi-atomic analysis of <i>ab initio</i> electronic wave functions in full valence spaces, whic...
A combined strategy that unifies our interacting quantum atoms approach (IQA), a chemically intuitiv...
Tesis con mención internacionalThe chemical bond might be considered as the central pillar of chemis...
We describe a unified picture of symmetry-breaking electronic interactions that are usually describe...
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