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RESEARCH PAPER · RSC Advances · 2016

Effect of lead and caesium on the mechanical, vibrational and thermodynamic properties of hexagonal fluorocarbonates: a comparative first principles study

E. Narsimha Rao, G. Vaitheeswaran, A.H. Reshak, S. Auluck

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42 direct citing works

Effect of lead and caesium on the mechanical, vibrational and thermodynamic properties of hexagonal fluorocarbonates: a comparative first principles studyOriginalRole of spin–orbit interaction on the nonlinear optical response of CsPbCO 3 F using DFT35Theoretical perspectives on the structure, electronic, and optical properties of titanosilicates Li 2 M 4 [(TiO)Si 4 O 12 ] (M = K + , Rb + )13Lattice dynamics and thermodynamic properties of alkaline earth metal nitrates M(NO3)2 (M = Sr, Ba): A first principles study4Unusual optical isotropy in anisotropic alkali metal perchlorates M ClO 4 (M = Li, Na, K, Rb, Cs)3Structure–Property Correlation Studies of Potassium 4,4′-Bis(dinitromethyl)-3,3′-azofurazanate: A Noncentrosymmetric Primary Explosive14Structure-property correlation studies of alkaline-earth metal—azides M(N 3 ) 2 (M = Sr, Ba)2Investigating Adsorption/Desorption of DNA on ZIF-8 Surface by Fluorescently Labeled Oligonucleotides34Time-Domain Terahertz Spectroscopy and Density Functional Theory Studies of Nitro/Nitrogen-Rich Aryl-Tetrazole Derivatives17Research on Mechanical Properties of High-Pressure Anhydrite Based on First Principles5Computational study of lattice dynamics and thermodynamic properties of energetic solid cyanuric triazide5First‐Principles Investigation About Different Sequence of Stereochemical Activity and Birefringence in Antimony Halides2Chemical Bonding Effects and Physical Properties of Noncentrosymmetric Hexagonal Fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd)10Metal‐Organic Frameworks Nanocarriers for Functional Nucleic Acid Delivery in Biomedical Applications38Research on process modeling and simulation of spent lead paste desulfurization enhanced reactor6Theoretical insight on structure, electronic, and optical properties of two d 0–d 10 electron transition-metal oxyhalides SHG materials2

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  1. Role of spin–orbit interaction on the nonlinear optical response of CsPbCO 3 F using DFT

    Physical Chemistry Chemical Physics · 2017-01-01

    E. Narsimha Rao, G. Vaitheeswaran, A.H. Reshak, S. Auluck

    Read original paper ↗ ·

  2. Theoretical perspectives on the structure, electronic, and optical properties of titanosilicates Li 2 M 4 [(TiO)Si 4 O 12 ] (M = K + , Rb + )

    Physical Chemistry Chemical Physics · 2017-01-01

    Jinyu Hu, Zuju Ma, Rongjian Sa, Yongfan Zhang, Kechen Wu

    Read original paper ↗ ·

  3. Lattice dynamics and thermodynamic properties of alkaline earth metal nitrates M(NO3)2 (M = Sr, Ba): A first principles study

    Journal of Physics and Chemistry of Solids · 2018-06-30

    B. Adivaiah, E. Narsimha Rao, Atahar Parveen, G. Vaitheeswaran

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  4. Unusual optical isotropy in anisotropic alkali metal perchlorates M ClO 4 (M = Li, Na, K, Rb, Cs)

    Journal of Physics Condensed Matter · 2018-10-09

    Prathap Kumar Jharapla, E. Narsimha Rao, G. Vaitheeswaran

    Read original paper ↗ ·

  5. Structure–Property Correlation Studies of Potassium 4,4′-Bis(dinitromethyl)-3,3′-azofurazanate: A Noncentrosymmetric Primary Explosive

    The Journal of Physical Chemistry C · 2019-04-01

    E. Narsimha Rao, G. Vaitheeswaran

    Read original paper ↗ ·

  6. Structure-property correlation studies of alkaline-earth metal—azides M(N 3 ) 2 (M = Sr, Ba)

    Journal of Physics Condensed Matter · 2019-08-05

    B. Adivaiah, E. Narsimha Rao, G. Vaitheeswaran

    Read original paper ↗ ·

  7. Investigating Adsorption/Desorption of DNA on ZIF-8 Surface by Fluorescently Labeled Oligonucleotides

    Langmuir · 2019-11-13

    Zhaoqi Yang, Yue Qian, Fan Yang, Cheng Chen, Xiaosheng Tang, Jian Jin

    Read original paper ↗ ·

  8. Time-Domain Terahertz Spectroscopy and Density Functional Theory Studies of Nitro/Nitrogen-Rich Aryl-Tetrazole Derivatives

    ACS Omega · 2020-02-07

    Damarla Ganesh, E. Narsimha Rao, Mottamchetty Venkatesh, Nagarjuna Kommu, G. Vaitheeswaran, Akhila Kumar Sahoo, Anil Kumar Chaudhary

    Read original paper ↗ ·

  9. Research on Mechanical Properties of High-Pressure Anhydrite Based on First Principles

    Crystals · 2020-03-26

    Zeng Xianren, Shihui You, Linmei Li, Zhangli Lai, Guangyan Hu, Wenjuan Zhang, Yuan Xie

    Read original paper ↗ ·

  10. Computational study of lattice dynamics and thermodynamic properties of energetic solid cyanuric triazide

    Journal of Physics and Chemistry of Solids · 2020-09-21

    B. Adivaiah, G. Vaitheeswaran

    Read original paper ↗ ·

  11. First‐Principles Investigation About Different Sequence of Stereochemical Activity and Birefringence in Antimony Halides

    physica status solidi (b) · 2022-03-04

    Li Lü, Yanyan Qian, Xudong Leng, Xiuhua Cui, Haiming Duan, Ming‐Hsien Lee, Haibin Cao, Qun Jing

    Read original paper ↗ ·

  12. Chemical Bonding Effects and Physical Properties of Noncentrosymmetric Hexagonal Fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd)

    Molecules · 2022-10-12

    Yu. N. Zhuravlev, Victor V. Atuchin∥⊥

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  13. Metal‐Organic Frameworks Nanocarriers for Functional Nucleic Acid Delivery in Biomedical Applications

    The Chemical Record · 2023-03-13

    He Li, Mengdi Shang, Zhongkai Chen, Zhaoqi Yang

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  14. Research on process modeling and simulation of spent lead paste desulfurization enhanced reactor

    Chinese Journal of Chemical Engineering · 2023-03-23

    Lijuan Zhao, Zhe Tan, Xiaoguang Zhang, Qijun Zhang, Wei Wang, Qiang Deng, Jie Ma, Dean Pan

    Read original paper ↗ ·

  15. Theoretical insight on structure, electronic, and optical properties of two d 0–d 10 electron transition-metal oxyhalides SHG materials

    Journal of Physics D Applied Physics · 2024-06-12

    Jinyu Hu, Jiamei Zhang, Huiyan Zhao, Chao He, Xihu Wang

    Read original paper ↗ ·
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