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Implementation and performance of the artificial force induced reaction method in the GRRM17 program

Journal of computational chemistry, 2018-02, Vol.39 (4), p.233-251

2018

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Low-Energy Electrocatalytic CO2 Reduction in Water over Mn-Complex Catalyst Electrode Aided by a Nanocarbon Support and K+ Cations

ACS catalysis, 2018-05, Vol.8 (5), p.4452-4458

2018

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A reaction route network for methanol decomposition on a Pt(111) surface

Journal of computational chemistry, 2021-11, Vol.42 (30), p.2163-2169

2021

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Designing main-group catalysts for low-temperature methane combustion by ozone

Nature communications, 2023-07, Vol.14 (1), p.3926-3926, Article 3926

2023

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Chiral lanthanide lumino-glass for a circularly polarized light security device

Communications chemistry, 2020-08, Vol.3 (1), p.119-119, Article 119

2020

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Comparison of ultrafast electron and X-ray diffraction – A computational study

Chemical physics letters, 2017-09, Vol.683, p.300-305

2017

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Computational searches for crystal structures of dioxides of group 14 elements (CO, SiO, GeO) under ultrahigh pressure

RSC advances, 2020-06, Vol.1 (37), p.22156-22163

2020

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Exploring potential crossing seams in periodic systems: Intersystem crossing pathways in the benzene crystal

The Journal of chemical physics, 2018-08, Vol.149 (7), p.072329-072329

2018

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Exploring radiative and nonradiative decay paths in indole, isoindole, quinoline, and isoquinoline

Photochemical & photobiological sciences, 2018, Vol.17 (3), p.315-322

2018

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Real-time observation of the Woodward-Hoffmann rule for 1,3-cyclohexadiene by femtosecond soft X-ray transient absorption

Physical chemistry chemical physics : PCCP, 2023-03, Vol.25 (12), p.8497-856

2023

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From the (1B) Spectroscopic State to the Photochemical Product of the Ultrafast Ring-Opening of 1,3-Cyclohexadiene: A Spectral Observation of the Complete Reaction Path

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-08, Vol.119 (33), p.8832-8845

2015

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Ligand release from silicon phthalocyanine dyes triggered by X-ray irradiation

Organic & biomolecular chemistry, 2022-09, Vol.2 (36), p.727-7277

2022

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Toward structural femtosecond chemical dynamics: imaging chemistry in space and time

Faraday discussions, 2014-01, Vol.171, p.81-91

2014

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Theoretical study on mechanism of the photochemical ligand substitution of fac-[Re(I)(bpy)(CO)3(PR3)](+) complex

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (26), p.17557-17564

2016

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Theoretical Design and Synthesis of Caged Compounds Using X‐Ray‐Triggered Azo Bond Cleavage

Advanced science, 2024-03, Vol.11 (12), p.e2306586-n/a

2024

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Theoretical Study of Photophysical Properties of Bisindolylmaleimide Derivatives

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-07, Vol.113 (29), p.8213-8220

2009

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An energy decomposition and extrapolation scheme for evaluating electron transfer rate constants: a case study on electron self-exchange reactions of transition metal complexes

RSC advances, 2023-10, Vol.13 (46), p.3297-3213

2023

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On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method

The Journal of chemical physics, 2012-12, Vol.137 (22), p.22A506-22A506

2012

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Front Cover

Journal of computational chemistry, 2024-04, Vol.45 (9)

2024

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Ab initio molecular dynamics study of intersystem crossing dynamics for MH2 (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces

Journal of computational chemistry, 2024-04, Vol.45 (9), p.552-562

2024

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Ab initio molecular dynamics study of intersystem crossing dynamics for MH 2 (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces

Journal of computational chemistry, 2023-11

2023

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Understanding CO oxidation on the Pt(111) surface based on a reaction route network

Physical chemistry chemical physics : PCCP, 2019-07, Vol.21 (26), p.14366-14375

2019

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Electronic Spectra of Two Long-Lived Photoproducts: Double-Proton Transfer in 7-Hydroxyquinoline Dimer in a 2-Methyltetrahydrofuran Glass Matrix

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-04, Vol.114 (15), p.5041-5048

2010

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Ultrafast X‑ray Scattering from Molecules

Journal of chemical theory and computation, 2016-03, Vol.12 (3), p.957-967

2016

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Raman spectroscopic study on isomers of photochromic 1,2-bis(2,5-dimethyl-3-thienyl)perfluorocyclopentene in crystal and stability of the closed-ring forms in the open-ring forms

Chemical physics letters, 2008-03, Vol.454 (1), p.42-48

2008

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Implementation and performance of the artificial force induced reaction method in the GRRM17 program

Low-Energy Electrocatalytic CO2 Reduction in Water over Mn-Complex Catalyst Electrode Aided by a Nanocarbon Support and K+ Cations

A reaction route network for methanol decomposition on a Pt(111) surface

Designing main-group catalysts for low-temperature methane combustion by ozone

Chiral lanthanide lumino-glass for a circularly polarized light security device

Comparison of ultrafast electron and X-ray diffraction – A computational study

Computational searches for crystal structures of dioxides of group 14 elements (CO, SiO, GeO) under ultrahigh pressure

Exploring potential crossing seams in periodic systems: Intersystem crossing pathways in the benzene crystal

Exploring radiative and nonradiative decay paths in indole, isoindole, quinoline, and isoquinoline

Real-time observation of the Woodward-Hoffmann rule for 1,3-cyclohexadiene by femtosecond soft X-ray transient absorption

From the (1B) Spectroscopic State to the Photochemical Product of the Ultrafast Ring-Opening of 1,3-Cyclohexadiene: A Spectral Observation of the Complete Reaction Path

Ligand release from silicon phthalocyanine dyes triggered by X-ray irradiation

Toward structural femtosecond chemical dynamics: imaging chemistry in space and time

Theoretical study on mechanism of the photochemical ligand substitution of fac-[Re(I)(bpy)(CO)3(PR3)](+) complex

Theoretical Design and Synthesis of Caged Compounds Using X‐Ray‐Triggered Azo Bond Cleavage

Theoretical Study of Photophysical Properties of Bisindolylmaleimide Derivatives

An energy decomposition and extrapolation scheme for evaluating electron transfer rate constants: a case study on electron self-exchange reactions of transition metal complexes

On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method

Front Cover

Ab initio molecular dynamics study of intersystem crossing dynamics for MH2 (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces

Ab initio molecular dynamics study of intersystem crossing dynamics for MH 2 (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces

Understanding CO oxidation on the Pt(111) surface based on a reaction route network

Electronic Spectra of Two Long-Lived Photoproducts: Double-Proton Transfer in 7-Hydroxyquinoline Dimer in a 2-Methyltetrahydrofuran Glass Matrix

Ultrafast X‑ray Scattering from Molecules

Raman spectroscopic study on isomers of photochromic 1,2-bis(2,5-dimethyl-3-thienyl)perfluorocyclopentene in crystal and stability of the closed-ring forms in the open-ring forms

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