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The inspiration and challenge for through-space charge transfer architecture: from thermally activated delayed fluorescence to non-linear optical properties

Physical chemistry chemical physics : PCCP, 2021-08, Vol.23 (3), p.15881-15898

2021

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A computational study on second-order nonlinear optical properties based on bis-cyclometalated Ir() complexes: redox and substituent effects

New journal of chemistry, 2021-06, Vol.45 (24), p.1725-1734

2021

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Multinuclear Pd(II) oligomeric nanohoop complexes with 2,2′‐bipyridyl‐embedded cycloparaphenylenes ligands exhibiting ultrahigh third‐order nonlinear optical performance

International journal of quantum chemistry, 2023-09, Vol.123 (21)

2023

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Electroreduction of N2 to NH3 catalyzed by a Mn/Re(111) single-atom alloy catalyst with high activity and selectivity: a new insight from a first-principles study

Catalysis science & technology, 2022-06, Vol.12 (12), p.4074-4085

2022

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Second-Order Nonlinear Optical Response of Electron Donor–Acceptor Hybrids Formed between Corannulene and Metallofullerenes

Journal of physical chemistry. C, 2015-11, Vol.119 (44), p.24965-24975

2015

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A thorough understanding of the nonlinear optical properties of BODIPY/carborane/diketopyrrolopyrrole hybrid chromophores: module contribution, linear combination, one-/two-dimensional difference and carborane's arrangement

Journal of materials chemistry. C, Materials for optical and electronic devices, 2019, Vol.7 (25), p.7531-7547

2019

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The Excess Electron in a Boron Nitride Nanotube: Pyramidal NBO Charge Distribution and Remarkable First Hyperpolarizability

Chemistry : a European journal, 2012-09, Vol.18 (36), p.11350-11355

2012

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A structure-property interplay between the width and height of cages and the static third order nonlinear optical responses for fullerenes: applying gamma density analysis

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (3), p.2322-2331

2017

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Multilithiation Effect on the First Hyperpolarizability of Carbon–Boron–Nitride Heteronanotubes: Activating Segment versus Connecting Pattern

Journal of physical chemistry. C, 2014-07, Vol.118 (26), p.14185-14191

2014

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Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?

The Journal of chemical physics, 2016-12, Vol.145 (24), p.244705-244705

2016

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Modulation of the Second-Order Nonlinear Optical Properties of the Two-Dimensional Pincer Ru(II) Complexes: Substituent Effect and Proton Abstraction Switch

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-11, Vol.116 (43), p.10496-10506

2012

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A DFT study of the second-order nonlinear optical properties of Ru() polypyridine complexes

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (3), p.18217-18226

2022

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A systematic theoretical study of hydrogen activation, spillover and desorption in single-atom alloys

Applied catalysis. A, General, 2021-01, Vol.610, p.117948, Article 117948

2021

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Regulation of the Molecular Architectures on Second-Order Nonlinear Optical Response and Thermally Activated Delayed Fluorescence Property: Homoconjugation and Twisted Donor–Acceptor

Journal of physical chemistry. C, 2020-01, Vol.124 (1), p.921-931

2020

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Second-order nonlinear optical responses of carboranyl-substituted indole/indoline derivatives: impact of different substituents

Journal of molecular graphics & modelling, 2016-06, Vol.67, p.111-118

2016

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Helical Carbon Segment in Carbon-Boron-Nitride Heteronanotubes: Structure and Nonlinear Optical Properties

ChemPlusChem (Weinheim, Germany), 2014-05, Vol.79 (5), p.732-736

2014

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Theoretical investigation on the 2e/12c bond and second hyperpolarizability of azaphenalenyl radical dimers: strength and effect of dimerization

The Journal of chemical physics, 2013-09, Vol.139 (12), p.124314-124314

2013

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Tuning of Second-Order Nonlinear Optical Properties Based on [2.2]Paracyclophanes Isomer: the Relative Configuration and Polarizable Environment

Journal of physical chemistry. C, 2020-10, Vol.124 (39), p.21692-21701

2020

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The second-order nonlinear optical property of hydrazones-based photochromic complexes: A DFT study

Journal of molecular liquids, 2021-04, Vol.327, p.114882, Article 114882

2021

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Spiral Intramolecular Charge Transfer and Large First Hyperpolarizability in Möbius Cyclacenes: New Insight into the Localized π Electrons

Chemphyschem, 2012-06, Vol.13 (9), p.2349-2353

2012

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New Structure-Nonlinear Optical Property Correlation in “Russian Doll” Complexes Formed by Nested Pd(II) Nanorings

Journal of physical chemistry. C, 2020-06, Vol.124 (23), p.12655-12664

2020

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Redox control of ferrocene-based complexes with systematically extended π-conjugated connectors: switchable and tailorable second order nonlinear optics

Physical chemistry chemical physics : PCCP, 2014-03, Vol.16 (10), p.4900-4910

2014

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Third-Order Nonlinear Optical Properties of Endohedral Fullerene (H2)2@C70 and (H2O)2@C70 Accompanied by the Prospective of Novel (HF)2@C70

Journal of physical chemistry. C, 2018-03, Vol.122 (12), p.6835-6845

2018

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The second-order NLO property of a photoswitchable heteroditpioc ion-pair receptor based on 2-pyridyl acylhydrazone linking with 2,6-pyridine bisamide: The impacts of metal cations and anions

Journal of molecular graphics & modelling, 2020-11, Vol.100, p.107652-107652, Article 107652

2020

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Planar Octagonal Tetranuclear Cobaltacarborane Macrocycle [(η5‑C5Me5)Co(2,3-Et2C2B4H3‑5-CC-7-CC)]4 for 2D Nonlinear Optics: Ultra-High-Response and Multistate Controlled Cubic NLO Switch

Journal of physical chemistry. C, 2017-12, Vol.121 (51), p.28462-28474

2017

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The inspiration and challenge for through-space charge transfer architecture: from thermally activated delayed fluorescence to non-linear optical properties

A computational study on second-order nonlinear optical properties based on bis-cyclometalated Ir() complexes: redox and substituent effects

Multinuclear Pd(II) oligomeric nanohoop complexes with 2,2′‐bipyridyl‐embedded cycloparaphenylenes ligands exhibiting ultrahigh third‐order nonlinear optical performance

Electroreduction of N2 to NH3 catalyzed by a Mn/Re(111) single-atom alloy catalyst with high activity and selectivity: a new insight from a first-principles study

Second-Order Nonlinear Optical Response of Electron Donor–Acceptor Hybrids Formed between Corannulene and Metallofullerenes

A thorough understanding of the nonlinear optical properties of BODIPY/carborane/diketopyrrolopyrrole hybrid chromophores: module contribution, linear combination, one-/two-dimensional difference and carborane's arrangement

The Excess Electron in a Boron Nitride Nanotube: Pyramidal NBO Charge Distribution and Remarkable First Hyperpolarizability

A structure-property interplay between the width and height of cages and the static third order nonlinear optical responses for fullerenes: applying gamma density analysis

Multilithiation Effect on the First Hyperpolarizability of Carbon–Boron–Nitride Heteronanotubes: Activating Segment versus Connecting Pattern

Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?

Modulation of the Second-Order Nonlinear Optical Properties of the Two-Dimensional Pincer Ru(II) Complexes: Substituent Effect and Proton Abstraction Switch

A DFT study of the second-order nonlinear optical properties of Ru() polypyridine complexes

A systematic theoretical study of hydrogen activation, spillover and desorption in single-atom alloys

Regulation of the Molecular Architectures on Second-Order Nonlinear Optical Response and Thermally Activated Delayed Fluorescence Property: Homoconjugation and Twisted Donor–Acceptor

Second-order nonlinear optical responses of carboranyl-substituted indole/indoline derivatives: impact of different substituents

Helical Carbon Segment in Carbon-Boron-Nitride Heteronanotubes: Structure and Nonlinear Optical Properties

Theoretical investigation on the 2e/12c bond and second hyperpolarizability of azaphenalenyl radical dimers: strength and effect of dimerization

Tuning of Second-Order Nonlinear Optical Properties Based on [2.2]Paracyclophanes Isomer: the Relative Configuration and Polarizable Environment

The second-order nonlinear optical property of hydrazones-based photochromic complexes: A DFT study

Spiral Intramolecular Charge Transfer and Large First Hyperpolarizability in Möbius Cyclacenes: New Insight into the Localized π Electrons

New Structure-Nonlinear Optical Property Correlation in “Russian Doll” Complexes Formed by Nested Pd(II) Nanorings

Redox control of ferrocene-based complexes with systematically extended π-conjugated connectors: switchable and tailorable second order nonlinear optics

Third-Order Nonlinear Optical Properties of Endohedral Fullerene (H2)2@C70 and (H2O)2@C70 Accompanied by the Prospective of Novel (HF)2@C70

The second-order NLO property of a photoswitchable heteroditpioc ion-pair receptor based on 2-pyridyl acylhydrazone linking with 2,6-pyridine bisamide: The impacts of metal cations and anions

Planar Octagonal Tetranuclear Cobaltacarborane Macrocycle [(η5‑C5Me5)Co(2,3-Et2C2B4H3‑5-CC-7-CC)]4 for 2D Nonlinear Optics: Ultra-High-Response and Multistate Controlled Cubic NLO Switch

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