Fu-de Ren

发表

Theoretical evaluation to improve the performance of composite wax powder: cooperativity effects involving the strong Na+···π/σ and weak hydrogen-bonding interactions in the complex of graphene oxide with Na+ and CH4

B. Liu, P. Bai, Jian-hong Wang, 2020, Molecular Physics.

A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric field

Duanlin Cao, Fu-de Ren, Yong Wang, 2019, Journal of Molecular Modeling.

A MP2(full) and CCSD(T) theoretical investigation on the dihydrogen-bonded interactions between HNa and RBBH (R = F, Cl, H, CN, NC and CO)

Wenliang Wang, Fu-de Ren, Yan Li, 2011 .

A (U)MP2(full) and (U)CCSD(T) theoretical investigation into the substituent effects on the cation–π interactions between M+ (M = Li or Na) and LBBL (L = H, CH3, OH, CN, NC, F, :CO, :NN, :BH, :CN−, :NC− and :OH−)

Fu-de Ren, Yong Wang, Lin Zhang, 2011 .

A B3LYP and MP2 theoretical investigation into host-guest interaction between calix[4]arene and Li+ or Na+

Yaqing Feng, Duanlin Cao, Fu-de Ren, 2010, Journal of molecular modeling.

A MP2(full) theoretical investigation on the π-halogen interaction between OCBBCO and X1X2 (X1, X2 = F, Cl, Br)

Duanlin Cao, Fuli Zhang, Fu-de Ren, 2010 .

A MP2(full) and CCSD(T) theoretical investigation on unusual cation–π interaction between OCBBCO and H+, Li+, Na+, Be2+ or Mg2+

Duanlin Cao, Fu-de Ren, Sheng-nan Liu, 2009 .

Can the BB multiple bonds be as the stronger hydrogen-bond proton acceptors than the CC multiple bonds: A comparative theoretical investigation on unusual intermolecular T-shaped XH…π interaction between HF and HBBH (3Σg-), HBBH (1Δg), OCBBCO, H2CCH2 or HCCH

Wenliang Wang, Jun Ren, Duanlin Cao, 2009 .

Structures and electron affinities of triatomic molecules consisting of Al, P and X (X = B, Al, Ga; C, Si, Ge; N, P, As; O, S and Se)

Tuoping Hu, Jun Ren, Fu-de Ren, 2009, Journal of molecular modeling.

Theoretical investigation into the solvent effect on the thermal decomposition of RDX in tetrahydrofuran, acetone, toluene, and benzene

Xiong Cao, Fu-de Ren, Yuxi Cui, 2021, Journal of Molecular Modeling.

A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of 3,4-dinitropyrazole and H+, Li+, Na+, Be2+ or Mg2+

Yong Wang, Jianlong Wang, Shan Du, 2012, Journal of Molecular Modeling.

Can BB triple bond be as potential proton acceptor: An ab initio study on unusual intermolecular T-shaped X–H···π interactions between OCBBCO and HF, HCl, HCN or H2C2

Wenliang Wang, Jianlong Wang, Duanlin Cao, 2008 .

Unusual intermolecular T-shaped X–H…π interactions between CH3CN/CH3NC and H2O, NH3 or C2H2: A B3LYP and MP2 theoretical study

Jianlong Wang, Duanlin Cao, Fu-de Ren, 2008 .

Theoretical insight into the BH3·HCN adsorption on the Co(100) and Co(110) surfaces as hydrogen storage

Yan-Hong Wang, Fu-de Ren, He Zhao, 2017, Journal of Molecular Modeling.

Theoretical insight into the acidity and cooperativity effect of the LLM-105∙(HNO3)2 system

Fu-de Ren, Hao Wu, Shuang-jun Chang, 2022, Journal of Molecular Modeling.

Experimental and theoretical investigation into the response to shock wave for booster explosives JO9C, JH14, JH6, and insensitive RDX

Li-li Qiu, Fu-de Ren, Rui-qiang Wu, 2022, Journal of Molecular Modeling.

Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory

Jianlong Wang, Duanlin Cao, Fu-de Ren, 2020, Journal of Molecular Modeling.

Theoretical insight into the acidity and cooperativity effect of the LLM-105∙(HNO3)2 system

Hao Wu, Fu-de Ren, Shuang-jun Chang, 2022, Journal of Molecular Modeling.

Theoretical and experimental investigation into a eutectic system of 3,4-dinitropyrazole and 1-methyl-3,4,5-trinitropyrazole

Shuhai Zhang, Fu-de Ren, Shuang-fei Zhu, 2017, Journal of Molecular Modeling.

Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole–nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)

Shuhai Zhang, Fu-de Ren, Shuang-fei Zhu, 2017, Journal of Molecular Modeling.

Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide

Shuhai Zhang, Fu-de Ren, Rui‐jun Gou, 2016, Journal of Molecular Modeling.

A B3LYP and MP2(full) theoretical investigation on the cooperativity effect between cation–molecule and hydrogen-bonding interactions in the O-cresol complex with Na+

Guo-rui Feng, Fu-de Ren, Wen-jing Shi, 2012 .

Theoretical study on intermolecular interactions of 2,4-dinitroimidazole with methanol

Jianlong Wang, Fu-de Ren, D. Cao, 2007 .

Cooperativity effect of the ππ interaction between drug and DNA on intercalative binding induced by H-bonds: a QM/QTAIM investigation of the curcuminadenineH2O model system.

Fu-de Ren, Wen-jing Shi, 2019, Physical chemistry chemical physics : PCCP.

Theoretical investigation into the cooperativity effect between the intermolecular π∙π and H-bonding interactions in the curcumin∙cytosine∙H2O system

Jianlong Wang, Fu-de Ren, Jie Pan, 2018, Journal of Molecular Modeling.

A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field

Fu-de Ren, Yong-xiang Li, Wen-jing Shi, 2021, Journal of Molecular Modeling.

Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-d-glucosamine complex with Na+ and H2O

Fu-de Ren, Jinan Zhao, 2020, Journal of Molecular Modeling.

Theoretical insight into the effect of solvent polarity on the formation and morphology of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/2,4,6-trinitro-toluene(TNT) cocrystal explosive

Shuhai Zhang, Fu-de Ren, Shuang-fei Zhu, 2018 .

Theoretical investigation of the safety of nitroguanidine-based PBXs containing the nonpolar desensitizing agent polytetrafluoroethylene

Xilin Zhang, Jun Zhang, Fu-de Ren, 2017, Journal of Molecular Modeling.

Theoretical explanation for the DNA cleavage by GO with cation: anti-cooperativity effect among the π⋯π, cation⋯π/σ and H-bonding interactions in cytosine⋯GO⋯Mn+ (Mn+ = Na+, Mg2+, Al3+)

Fu-de Ren, Li-Zhen Gao, Yinghu Zhao, 2020 .

A theoretical prediction of the possible trigger linkage of CH3NO2 and NH2NO2 in an external electric field

Fu-de Ren, Wen-jing Shi, Min You, 2015, Journal of Molecular Modeling.

A B3LYP and MP2(full) theoretical investigation into cooperativity effects, aromaticity and thermodynamic properties in the Na+⋯benzonitrile⋯H2O ternary complex

Guang-ming Zhao, Yucun Liu, Fu-de Ren, 2014, Journal of Molecular Modeling.

A dynamic prediction of stability for nitromethane in external electric field

Fu-de Ren, Wen-jing Shi, Min You, 2017 .

A theoretical prediction of the relationships between the impact sensitivity and electrostatic potential in strained cyclic explosive and application to H-bonded complex of nitrocyclohydrocarbon

Fu-de Ren, Wen-jing Shi, Hong-fei Gao, 2016, Journal of Molecular Modeling.

A dynamics prediction of nitromethane → methyl nitrite isomerization in external electric field

Fu-de Ren, Wen-jing Shi, D. Cao, 2016, Journal of Molecular Modeling.

A theoretical study on the strength of the C–NO2 bond and ring strain upon the formation of the intermolecular H-bonding interaction between HF and nitro group in nitrocyclopropane, nitrocyclobutane, nitrocyclopentane or nitrocyclohexane

W. Qiu, Yan-Hong Wang, Fu-de Ren, 2015, Journal of Molecular Modeling.

Theoretical investigation on the structures and thermodynamic properties of mixed boron-, nitrogen- and oxygen-containing three- and four-membered rings BnNmOHp (n = 0–3, m = 0–3, p = 0–3)☆

Tuoping Hu, Dongxia Ma, Jun Ren, 2010 .

A B3LYP AND MP2(FULL) THEORETICAL INVESTIGATION INTO THE C–NO2 BOND STRENGTH UPON THE FORMATION OF HF OR Na+ COMPLEX INVOLVING THE NITRO GROUP OF NITRO-1,2,4-TRIAZOLE

Fang Chen, Fu-de Ren, Wen-jing Shi, 2013 .

A comparative theoretical investigation into the strength of the trigger-bond in the Na+, Mg2+ and HF complexes involving the nitro group of R–NO2 (R = –CH3, –NH2 and –OCH3) or the C = C bond of (E)-O2N–CH = CH–NO2

Jianlong Wang, Fu-de Ren, Jian-long Wang, 2013, Journal of Molecular Modeling.

A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule–cation interaction between the nitro group of RNO2 (R = –CH3, –NH2, –OCH3) and Na+, Mg2+ or Al3+

C. Hou, Fu-de Ren, Wen-jing Shi, 2012 .

A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO2 bond upon the formation of the molecule-cation interaction between Na+ and the nitro group of nitrotriazole or its methyl derivatives

Yong Wang, Jun Ren, Wen-jing Shi, 2012, Journal of Molecular Modeling.

TDDFT calculations of the PETN’s ultraviolet absorption spectrum under the electric field loading

Shuhai Zhang, Fu-de Ren, Rui‐jun Gou, 2023, Journal of Molecular Modeling.

External electric field reduces the explosive sensitivity: a theoretical investigation into the hydrogen transference kinetics of the NH2NO2∙∙∙H2O complex

Zhao-yang Shi, Fu-de Ren, Yong-xiang Li, 2020, Journal of Molecular Modeling.

A UB3LYP and UMP2 theoretical investigation on unusual cation–π interaction between the triplet state HB=BH ($$ {}^3\Sigma_g^{-} $$) and H+, Li+, Na+, Be2+ or Mg2+

Jun Ren, Fu-de Ren, Sheng-nan Liu, 2010, Journal of molecular modeling.

A B3LYP and MP2 theoretical investigation on unusual cation-π interaction between the singlet state HBBH (1Δg) and H+, Li+, Na+, Be2+ or Mg2+

Baoli Li, Fu-de Ren, Yaohui Wu, 2009 .

A theoretical study on unusual intermolecular T-shaped X–H...π interactions between the singlet state HB=BH and HF, HCl, HCN or H2C2

Jun Ren, Fu-de Ren, Shu-sen Chen, 2009, Journal of molecular modeling.

Can BB double bond be as potential proton acceptor: A UB3LYP and UMP2 theoretical study on unusual intermolecular T-shaped XH…π interactions between the triplet state HBBH (3Σg-) and HF, HCl, HCN or H2C2

Wenliang Wang, Fu-de Ren, Shu-sen Chen, 2008 .

Strong External Electric Fields Reduce Explosive Sensitivity: A Theoretical Investigation into the Reaction Selectivity in NH2NO2∙∙∙NH3

Zi-hui Meng, Yingzhe Liu, Li-li Qiu, 2023, Molecules.

Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential

Shuhai Zhang, Fu-de Ren, Rui‐jun Gou, 2016, Journal of Molecular Modeling.

Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields

Shuhai Zhang, Fu-de Ren, S. Ba, 2021, Journal of Molecular Modeling.

Molecular dynamics simulation of polymorphic transformation between ε-CL-20 and β-CL-20 by short range order and orientational order parameter

Shuhai Zhang, Fu-de Ren, Yingjun Liu, 2023, Journal of Crystal Growth.

A (U)MP2(full) and (U)CCSD(T) theoretical investigation into the substituent effects on the intermolecular T-shaped F–H…π interactions between HF and LBBL (L = −H, ∶CO, :NN, –Cl, –CN and –NC)

Fu-de Ren, Lei Yang, Lin Zhang, 2012, Journal of Molecular Modeling.

A (U)MP2(full) and (U)CCSD(T) theoretical investigation on the substituent effect on the cation–π interactions between Na+ and LCCL (L = H, CH3, OH, F, Cl, CO, NN, CN−, NC− and OH−)

Fu-de Ren, Ji-hua Yang, 2010 .

A theoretical investigation into the strength of N–NO2 bonds, ring strain and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings CnH2nN–NO2 (n = 2–5), RDX and HMX

Fu-de Ren, Wen-jing Shi, Bao-guo Wang, 2015, Journal of Molecular Modeling.

A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the intermolecular hydrogen-bonding interaction between the nitro group of RNO2 (R = –CH3, –NH2, –OCH3) and HF, HCl or HBr

Jianlong Wang, Fu-de Ren, Wen-jing Shi, 2012 .

Theoretical insight into the co-crystal explosive of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/1,1-diamino-2,2-dinitroethylene (FOX-7)

Shuhai Zhang, Fu-de Ren, Rui‐jun Gou, 2015 .

A B3LYP and MP2(full) theoretical investigation into the strength of the C–NO2 bond upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of nitrotriazole or its methyl derivatives

Fu-de Ren, Wen-jing Shi, Yong Wang, 2013, Journal of Molecular Modeling.

Can the positive aromatic ring be as π-electron donor in π-halogen bond? A MP2 theoretical investigation on the unusual π-halogen bond interaction between three-membered ring $$ \left( {\hbox{BNN}} \right)_3^{+} $$ and X1X2 (X1, X2 = F, Cl, Br)

Fu-de Ren, Jing-yu Wang, Hairun Qi, 2011, Journal of molecular modeling.

A MP2 and CCSD(T) theoretical investigation on the weak dihydrogen-bonded interactions between HBBH (1Δg) and HM (M = Li, Na, K, BeH, MgH or CaH)

Ai-qin Yao, Fu-de Ren, 2011 .

Theoretical insights into the stabilities, detonation performance, and electrostatic potentials of cocrystals containing α- or β-HMX and TATB, FOX-7, NTO, or DMF in various molar ratios

K. Song, Shuhai Zhang, Fu-de Ren, 2016, Journal of Molecular Modeling.

Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies

Fu-de Ren, Yong-xiang Li, Shu-sen Chen, 2015, Journal of Molecular Modeling.

Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperatures

Shuhai Zhang, Fu-de Ren, Rui‐jun Gou, 2017, Journal of Molecular Modeling.

Theoretical investigation into the influence of molar ratio on binding energy, mechanical property and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclo octane (HMX)/1-methyl-4,5-dinitroimidazole (MDNI) cocrystal explosive

Shuhai Zhang, Fu-de Ren, Shuang-fei Zhu, 2017 .

Molecular dynamics simulation and density functional theory insight into the cocrystal explosive of hexaazaisowurtzitane/nitroguanidine

Shuhai Zhang, Fu-de Ren, Rui‐jun Gou, 2016 .

Theoretical insight into the cocrystal explosive of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/1-Methyl-4,5-dinitro-1H-imidazole (MDNI)

Shuhai Zhang, Fu-de Ren, Rui‐jun Gou, 2017 .

Theoretical insight into the temperature-dependent acetonitrile (ACN) solvent effect on the diacetone diperoxide (DADP)/1,3,5-tribromo-2,4,6-trinitrobenzene (TBTNB) cocrystallization

Shuhai Zhang, Fu-de Ren, Rui‐jun Gou, 2016 .

One‐Step Synthesis of White‐Light‐Emitting Carbon Dots for White LEDs with a High Color Rendering Index of 97

B. Liu, Xuguang Liu, Yongzhen Yang, 2023, Advanced science.

Theoretical prediction of the trigger linkages, surface electrostatic potentials, and explosive sensitivities of 1,4-dinitroimidazole-N-oxide in the external electric fields

Fu-de Ren, Yong Wang, Bao-guo Wang, 2019, Journal of Molecular Modeling.

A B3LYP and MP2 theoretical investigation on the cooperativity effect between the XH⋯HM (X = F, Cl, Br; M = Li, Na, K) dihydrogen-bonding and HM⋯π interactions involving C6H6

Fu-de Ren, Wen-jing Shi, Bao-hui Li, 2013 .

A B3LYP and MP2(full) theoretical investigation into the cooperativity effect between dihydrogen-bonding and H–M∙∙∙π (M = Li, Na, K) interactions among HF, MH with the π-electron donor C2H2, C2H4 or C6H6

Fu-de Ren, Wen-jing Shi, D. Cao, 2013, Journal of Molecular Modeling.

Theoretical investigation on geometries and aromaticity of mixed boron-, nitrogen- and furanoxo-containing five-membered rings B2N2OHp (p = 0–2)

Tuoping Hu, Jun Ren, Fu-de Ren, 2009 .