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Fluorinated Pentafulvalene‐Fused Hole‐Transporting Material Enhances the Performance of Perovskite Solar Cells with Efficiency Exceeding 23

Advanced functional materials, 2023-11, Vol.33 (48), p.n/a

2023

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Electrochemical characterization of and theoretical insight into a series of 2D MOFs, [M(bipy)(C4O4)(H2O)2]·3H2O (M = Mn (1), Fe (2), Co (3) and Zn (4)), for chemical sensing applications

RSC advances, 2021-08, Vol.11 (43), p.26516-26522

2021

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Fluorination on cyclopentadithiophene-based hole-transport materials for high-performance perovskite solar cells

Chemical communications (Cambridge, England), 2023-12, Vol.59 (99), p.14653-14656

2023

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Computational study of static first hyperpolarizability of donor-acceptor substituted (E)-benzaldehyde phenylhydrazone

Journal of computational chemistry, 2011-03, Vol.32 (4), p.730-736

Lu, Shih-I

2011

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Quantum mechanics/fluctuating charge calculations for absorption spectra of aqueous green fluorescent protein chromophore

Journal of the Chinese Chemical Society (Taipei), 2023-05, Vol.70 (5), p.1102-1107

2023

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Detection of nitrofurazone with metal–organic frameworks and reduced graphene oxide composites: insights from molecular dynamics simulations

Mikrochimica acta (1966), 2023-06, Vol.190 (6), p.246-246, Article 246

2023

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Computational analysis of geometric structures and edge‐termination effects of boron‐nitride and edge‐termination boron‐nitride nanoribbons

Journal of the Chinese Chemical Society (Taipei), 2023-03, Vol.70 (3), p.317-327

2023

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The role of distributed atomic point charges and polarizabilities of solvent molecules on one‐ and two‐photon absorption spectra of aqueous p‐nitroaniline

Journal of the Chinese Chemical Society (Taipei), 2021-03, Vol.68 (3), p.429-433

2021

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Discrete Solvent Reaction Field Calculations for One- and Two-Photon Absorptions of Solution-Phase Dimethylaminonitrostilbene Molecule

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-06, Vol.123 (25), p.5334-5340

Lu, Shih-I

2019

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Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the χ(1) and χ(2) of organic molecular crystals

Chemical physics letters, 2018-01, Vol.691, p.8-13

Lu, Shih-I

2018

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Gibbs energy of activation for thermal isomerization of (1Z)-acetaldehyde hydrazone and (1Z)-acetaldehyde N,N-dimethylhydrazone by Gaussian-4 theory and CCSD(T)/CBS computations

Journal of computational chemistry, 2009-11, Vol.30 (14), p.2176-2180

Lu, Shih -I

2009

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Calculations of Electronic Excitation Energies and Excess Electric Dipole Moments of Solvated p‑Nitroaniline with the EOM-CCSD-PCM Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-07, Vol.122 (29), p.6062-6070

2018

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Application of discrete solvent reaction field to second-order susceptibility of organic molecular crystal

Theoretical chemistry accounts, 2016-07, Vol.135 (7), Article 180

Lu, Shih-I

2016

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Synthesis, Structural Characterization and Hirshfeld Surface Analysis of a 2D Coordination Polymer, [Co(4-dpds)(bdc)(H2O)2] 4-dpds

Crystals (Basel), 2020-05, Vol.10 (5), p.419

2020

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On the performance of range-separated hybrid in computations of dynamic quadratic polarizability of solution-phase organic molecules: a comparison to MP2(Full) calculation

Theoretical chemistry accounts, 2015, Vol.134 (1), Article 1589

Lu, Shih-I

2015

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Computational investigation of first hyperpolarizability in substituted hydrazones

Chemical physics letters, 2013-08, Vol.581, p.42-46

Lu, Shih-I

2013

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Assessment of the global and range-separated hybrids for computing the dynamic second-order hyperpolarizability of solution-phase organic molecules

Theoretical chemistry accounts, 2014-02, Vol.133 (2), Article 1439

Lu, Shih-I

2014

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Electrochemical characterization of and theoretical insight into a series of 2D MOFs, [M(bipy)(C 4 O 4 )(H 2 O) 2 ]·3H 2 O (M = Mn (1), Fe (2), Co (3) and Zn (4)), for chemical sensing applications

RSC advances, 2021-08, Vol.11 (43), p.26516-26522

2021

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Density functional theory calculations of dynamic first hyperpolarizabilities for organic molecules in organic solvent: Comparison to experiment

The Journal of chemical physics, 2011-10, Vol.135 (13), p.134104-134104-7

2011

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The K-band λ max values of the ultraviolet–visible spectra of some hydrazones in ethanol by a TD-DFT/PCM approach

Chemical physics letters, 2010-07, Vol.494 (4), p.198-201

Lu, Shih-I

2010

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Probing adsorption sites of carbon dioxide in metal organic framework of [Zn(bdc)(dpds)]n: A molecular simulation study

Chemical physics, 2017-11, Vol.497, p.1-9

2017

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Fluorination of Star‐Shaped Cyclopenta[2,1‐b;3,4‐b′]dithiophene Derivatives and Its Application as Hole‐Transporting Materials in Scalable Perovskite Solar Cell Fabrication by Bar Coating

Solar RRL, 2024-04, Vol.8 (8), p.n/a

2024

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Biological study of naphthalene derivatives with antiinflammatory activities

Drug development research, 2003-12, Vol.60 (4), p.261-269

2003

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A diffusion quantum Monte Carlo study on the lowest singlet and triplet electronic states of BN molecule

The Journal of chemical physics, 2005-11, Vol.123 (17), p.174313-174313-5

Lu, Shih-I

2005

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Geometry of ( E)-benzaldehyde phenylhydrazone in ethanol

Computational and theoretical chemistry, 2011-12, Vol.976 (1), p.197-200

2011

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Fluorinated Pentafulvalene‐Fused Hole‐Transporting Material Enhances the Performance of Perovskite Solar Cells with Efficiency Exceeding 23

Electrochemical characterization of and theoretical insight into a series of 2D MOFs, [M(bipy)(C4O4)(H2O)2]·3H2O (M = Mn (1), Fe (2), Co (3) and Zn (4)), for chemical sensing applications

Fluorination on cyclopentadithiophene-based hole-transport materials for high-performance perovskite solar cells

Computational study of static first hyperpolarizability of donor-acceptor substituted (E)-benzaldehyde phenylhydrazone

Quantum mechanics/fluctuating charge calculations for absorption spectra of aqueous green fluorescent protein chromophore

Detection of nitrofurazone with metal–organic frameworks and reduced graphene oxide composites: insights from molecular dynamics simulations

Computational analysis of geometric structures and edge‐termination effects of boron‐nitride and edge‐termination boron‐nitride nanoribbons

The role of distributed atomic point charges and polarizabilities of solvent molecules on one‐ and two‐photon absorption spectra of aqueous p‐nitroaniline

Discrete Solvent Reaction Field Calculations for One- and Two-Photon Absorptions of Solution-Phase Dimethylaminonitrostilbene Molecule

Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the χ(1) and χ(2) of organic molecular crystals

Gibbs energy of activation for thermal isomerization of (1Z)-acetaldehyde hydrazone and (1Z)-acetaldehyde N,N-dimethylhydrazone by Gaussian-4 theory and CCSD(T)/CBS computations

Calculations of Electronic Excitation Energies and Excess Electric Dipole Moments of Solvated p‑Nitroaniline with the EOM-CCSD-PCM Method

Application of discrete solvent reaction field to second-order susceptibility of organic molecular crystal

Synthesis, Structural Characterization and Hirshfeld Surface Analysis of a 2D Coordination Polymer, [Co(4-dpds)(bdc)(H2O)2] 4-dpds

On the performance of range-separated hybrid in computations of dynamic quadratic polarizability of solution-phase organic molecules: a comparison to MP2(Full) calculation

Computational investigation of first hyperpolarizability in substituted hydrazones

Assessment of the global and range-separated hybrids for computing the dynamic second-order hyperpolarizability of solution-phase organic molecules

Electrochemical characterization of and theoretical insight into a series of 2D MOFs, [M(bipy)(C 4 O 4 )(H 2 O) 2 ]·3H 2 O (M = Mn (1), Fe (2), Co (3) and Zn (4)), for chemical sensing applications

Density functional theory calculations of dynamic first hyperpolarizabilities for organic molecules in organic solvent: Comparison to experiment

The K-band λ max values of the ultraviolet–visible spectra of some hydrazones in ethanol by a TD-DFT/PCM approach

Probing adsorption sites of carbon dioxide in metal organic framework of [Zn(bdc)(dpds)]n: A molecular simulation study

Fluorination of Star‐Shaped Cyclopenta[2,1‐b;3,4‐b′]dithiophene Derivatives and Its Application as Hole‐Transporting Materials in Scalable Perovskite Solar Cell Fabrication by Bar Coating

Biological study of naphthalene derivatives with antiinflammatory activities

A diffusion quantum Monte Carlo study on the lowest singlet and triplet electronic states of BN molecule

Geometry of ( E)-benzaldehyde phenylhydrazone in ethanol

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