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On the nature of noble gas - metal bond in silver aggregates
On the nature of noble gas - metal bond in silver aggregates
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On the nature of noble gas - metal bond in silver aggregates

Courtney, Celian ; Siberchicot, Bruno

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (35), p.23929-23936 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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Dynamic and static behavior of the H... pi and E... pi interactions in EH sub(2) adducts of benzene pi -system (E = O, S, Se and Te), elucidated by QTAIM dual functional analysis
Dynamic and static behavior of the H... pi and E... pi interactions in EH sub(2) adducts of benzene pi -system (E = O, S, Se and Te), elucidated by QTAIM dual functional analysis
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Dynamic and static behavior of the H... pi and E... pi interactions in EH sub(2) adducts of benzene pi -system (E = O, S, Se and Te), elucidated by QTAIM dual functional analysis

Hayashi, Satoko ; Sugibayashi, Yuji ; Nakanishi, Waro

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (15), p.9948-9960 [Periódico revisado por pares]

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3
Dynamic and static behavior of hydrogen bonds of the X-H···π type (X = F, Cl, Br, I, RO and RR'N; R, R' = H or Me) in the benzene π-system, elucidated by QTAIM dual functional analysis
Dynamic and static behavior of hydrogen bonds of the X-H···π type (X = F, Cl, Br, I, RO and RR'N; R, R' = H or Me) in the benzene π-system, elucidated by QTAIM dual functional analysis
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Dynamic and static behavior of hydrogen bonds of the X-H···π type (X = F, Cl, Br, I, RO and RR'N; R, R' = H or Me) in the benzene π-system, elucidated by QTAIM dual functional analysis

Sugibayashi, Yuji ; Hayashi, Satoko ; Nakanishi, Waro

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (43), p.28879-28891 [Periódico revisado por pares]

England

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4
Molecular electrostatic potential as a general and versatile indicator for electronic substituent effects: statistical analysis and applications
Molecular electrostatic potential as a general and versatile indicator for electronic substituent effects: statistical analysis and applications
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Molecular electrostatic potential as a general and versatile indicator for electronic substituent effects: statistical analysis and applications

Shin, Donghan ; Jung, YounJoon

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (42), p.2574-25752 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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5
DFT study on MgAl-layered double hydroxides with different interlayer anions: structure, anion exchange, host-guest interaction and basic sites
DFT study on MgAl-layered double hydroxides with different interlayer anions: structure, anion exchange, host-guest interaction and basic sites
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DFT study on MgAl-layered double hydroxides with different interlayer anions: structure, anion exchange, host-guest interaction and basic sites

Liu, Hui-Min ; Zhao, Xiao-Jie ; Zhu, Yu-Quan ; Yan, Hong

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (4), p.2521-2529 [Periódico revisado por pares]

England: Royal Society of Chemistry

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6
Unravelling the adsorption and electroreduction performance of CO2 and N2 over defective and B, P, Si-doped C3Ns: a DFT study
Unravelling the adsorption and electroreduction performance of CO2 and N2 over defective and B, P, Si-doped C3Ns: a DFT study
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Unravelling the adsorption and electroreduction performance of CO2 and N2 over defective and B, P, Si-doped C3Ns: a DFT study

Wang, Dandan ; Liu, Xueting ; Yang, Huiru ; Zhao, Ziang ; Liu, Yucheng ; Qu, Xin ; Yang, Lihua ; Feng, Ming ; Sun, Zaicheng

Physical chemistry chemical physics : PCCP, 2023-06, Vol.25 (25), p.16952-16961 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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7
Conformational plasticity of DNA secondary structures: probing the conversion between i-motif and hairpin species by circular dichroism and ultraviolet resonance Raman spectroscopies
Conformational plasticity of DNA secondary structures: probing the conversion between i-motif and hairpin species by circular dichroism and ultraviolet resonance Raman spectroscopies
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Conformational plasticity of DNA secondary structures: probing the conversion between i-motif and hairpin species by circular dichroism and ultraviolet resonance Raman spectroscopies

Amato, Jussara ; Iaccarino, Nunzia ; D'Aria, Federica ; D'Amico, Francesco ; Randazzo, Antonio ; Giancola, Concetta ; Cesàro, Attilio ; Di Fonzo, Silvia ; Pagano, Bruno

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (11), p.728-744 [Periódico revisado por pares]

England: Royal Society of Chemistry

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8
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
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The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

Brauer, Brina ; Kesharwani, Manoj K ; Kozuch, Sebastian ; Martin, Jan M L

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (31), p.20905-20925 [Periódico revisado por pares]

England

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9
Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study
Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study
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Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study

Li, Shengzhou ; Miyazaki, Tsuyoshi ; Nakata, Ayako

Physical chemistry chemical physics : PCCP, 2024-07, Vol.26 (30), p.20251-20260 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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10
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
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How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

Hait, Diptarka ; Head-Gordon, Martin

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (30), p.19800-19810 [Periódico revisado por pares]

England: Royal Society of Chemistry

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