List of Articles Natural bond orbital (NBO)

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  1 - NMR and NBO Calculation of Broccoli Calm: Nano Physical Parameter Study
  M. Monajjemi M. Ahmadianarog
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  2 - Electrochemical and Quantum Chemical Study of Vanillin as a Green Corrosion Inhibitor for AA6061 in NaCl Solution
  M. Shahidi R. Mansouri M.J. Bahrami S.M.A. Hosseini
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  3 - Natural Bond Orbital (NBO) Population Analysis of Iridabenzene (C5H5Ir)(PH3)3
  R. Ghiasi E. Ebrahimi Mokaram
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  4 - A Computational Study on Tetranitrocarbazole Interaction with Boron Nitride Nanocage (B12N12)
  Mohammad Reza Jalali Sarvestani
  In this study, tetranitrocarbazole (TNC) interaction with boron nitride nanocluster was evaluated by infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energ More

  In this study, tetranitrocarbazole (TNC) interaction with boron nitride nanocluster was evaluated by infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed TNC adsorption on the surface of B12N12 is exothermic, spontaneous and experimentally feasible. The negative values of entropy changes showed adsorption process is inappropriate due to aggregation in TNC complexes with boron nitride nanocage. The NBO results indicated a monovalent bond is formed between the explosive and the nano-adsorbent with SP3 hybridization and their interaction is a chemisorption. The enhancement of specific heat capacity values of TNC after its adsorption on the surface of nanocage indicated the heat sensitivity of TNC has reduced significantly. Structural parameters including the energy of HOMO and LUMO orbitals, bandgap, electrophilicity, chemical potential, chemical hardness, density and zero-point energy were also calculated and discussed. The remarkable decrease in bandgap after the TNC adsorption on the surface of B12N12 demonstrated that the electrochemical conductivity and electrocatalytic properties decreased after adsorbate interaction with the adsorbent and this boron nitride nanocage can be used for construction of new electrochemical sensor in order to TNC detection and quantitation. Manuscript profile
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  5 - Theoretical study of HCX (NH2) (X= O, S, and Se) analogs in the gas phase: Electronic Structure, Natural Bond Orbital (NBO) & Natural Resonance Theory (NRT)
  golrokh Mahmoudzadeh ghazal kouchakzadeh
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  6 - A Computational Study on 3-Picrylamino-1,2,4-triazole Adsorption on the Surface of Carbon Nanocone
  Mohammad Reza Jalali Sarvestani Roya Ahmadi
  In this study, 3-Picrylamino-1,2,4-triazole interaction with carbon nanocone dots was evaluated by infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy More

  In this study, 3-Picrylamino-1,2,4-triazole interaction with carbon nanocone dots was evaluated by infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed 3-Picrylamino-1,2,4-triazole adsorption on the surface of carbon nanocone is exothermic, spontaneous and experimentally feasible. Structural parameters including the energy of HOMO and LUMO orbitals, bandgap, electrophilicity, chemical potential, chemical hardness, density and zero-point energy were also calculated and discussed. The remarkable decrease in bandgap after the 3-Picrylamino-1,2,4-triazole adsorption on the surface of carbon nanocone demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and carbon nanocone can be used for construction of new electrochemical sensor in order to 3-Picrylamino-1,2,4-triazole detection and quantitation. In addition, this phenomenon showed 3-Picrylamino-1,2,4-triazole complexes with carbon nanocone can be a more powerful energetic substance than the pure 3-Picrylamino-1,2,4-triazole molecule without the nanostructure. Manuscript profile
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  7 - A Computational Study on Lomustine Adsorption on the Surface of Graphene Quantum Dots
  Mohammad Reza Jalali Sarvestani Roya Ahmadi
  In this study, lomustine interaction with graphene quantum dots was evaluated by infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed More

  In this study, lomustine interaction with graphene quantum dots was evaluated by infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed lomustine adsorption on the surface of graphene quantum dots is exothermic, spontaneous and experimentally feasible. Structural parameters including the energy of HOMO and LUMO orbitals, bandgap, electrophilicity, chemical potential, chemical hardness, density and zero-point energy were also calculated and discussed. The remarkable decrease in bandgap after the lomustine adsorption on the surface of graphene quantum dots demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and graphene quantum dots can be used for construction of new electrochemical sensor in order to lomustine detection and quantitation. In addition, this phenomenon showed lomustine complexes with graphene quantum dots have better reactivity and bioavailability than the pure drug molecule without nanostructure. Manuscript profile
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  8 - A Computational Study on Melphalan Adsorption on the Surface of Graphene Quantum Dots
  Mohammad Reza Jalali Sarvestani Roya Ahmadi
  In this study, Melphalan interaction with graphene quantum dots was evaluated by infra red (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed More

  In this study, Melphalan interaction with graphene quantum dots was evaluated by infra red (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed melphalan adsorption on the surface of graphene quantum dots is exothermic, spontaneous and experimentally feasible. Structural parameters including the energy of HOMO and LUMO orbitals, bandgap, electrophilicity, chemical potential, chemical hardness, density and zero-point energy were also calculated and discussed. The remarkable decrease in bandgap after the melphalan adsorption on the surface of graphene quantum dots demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and graphene quantum dots can be used for the construction of new electrochemical sensor in order to melphalan detection and quantitation. The remarkable decrease in bandgap after the melphalan adsorption on the surface of graphene quantum dots demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and graphene quantum dots can be used for the construction of new electrochemical sensor in order to melphalan detection and quantitation. Manuscript profile