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Theoretical investigation on the chemical sensing of metalloporphyrin-based molecular junction

The Journal of chemical physics, 2010-06, Vol.132 (24), p.244702-244702-9

2010

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Perspective on optimal strategies of building cluster expansion models for configurationally disordered materials

The Journal of chemical physics, 2022-11, Vol.157 (20), p.200901-200901

2022

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Ultrasensitive detection of SARS-CoV-2 S protein with aptamers biosensor based on surface-enhanced Raman scattering

The Journal of chemical physics, 2023-01, Vol.158 (2), p.024203-024203

2023

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The polar 2e/12c bond in phenalenyl-azaphenalenyl hetero-dimers: Stronger stacking interaction and fascinating interlayer charge transfer

The Journal of chemical physics, 2016-08, Vol.145 (5), p.054304-054304

2016

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GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations

The Journal of chemical physics, 2022-09, Vol.157 (11), p.114801-114801

2022

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Structural, mechanical, and electronic properties of Ni–Co-based layered transition metal oxide LiNixCo1−xO2 for Li-ion batteries from first principles

The Journal of chemical physics, 2023-04, Vol.158 (14), p.144704-144704

2023

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Dependence of stability and electronic and optical properties of perovskite quantum dots on capping ligand chain length

The Journal of chemical physics, 2020-01, Vol.152 (3), p.034701-034701

2020

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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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Mechanism of periodic field driven self-assembly process

The Journal of chemical physics, 2021-04, Vol.154 (14), p.144904

2021

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Analyzing the photoassociation spectrum of ultracold 85Rb 133Cs molecule in (3)3Σ+ state

The Journal of chemical physics, 2024-03, Vol.160 (11)

2024

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Kinetic step-growth polymerization: A dissipative particle dynamics simulation study

The Journal of chemical physics, 2018-01, Vol.148 (2), p.024901-024901

2018

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Hydrogen bonds in the nucleobase-gold complexes: Photoelectron spectroscopy and density functional calculations

The Journal of chemical physics, 2012-01, Vol.136 (1), p.014305-014305-8

2012

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Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations

The Journal of chemical physics, 2016-11, Vol.145 (18), p.184307-184307

2016

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Interaction of TiO2(-) with water: photoelectron spectroscopy and density functional calculations

The Journal of chemical physics, 2013-11, Vol.139 (18), p.184303-184303

2013

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Ti-fraction-induced electronic and magnetic transformations in titanium oxide films

The Journal of chemical physics, 2019-04, Vol.150 (15), p.154704-154704

2019

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Structure of poly(ethylene glycol)-water mixture studied by polymer reference interaction site model theory

The Journal of chemical physics, 2010-11, Vol.133 (17), p.174104-174104-8

2010

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High resolution electron momentum spectroscopy of dichlorodifluoromethane: unambiguous assignments of outer valence molecular orbitals

The Journal of chemical physics, 2006-10, Vol.125 (15), p.154307-154307

2006

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Interaction of ComO− (m = 1–3) with water: Anion photoelectron spectroscopy and density functional calculations

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

2011

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Correlation effects on the dynamics of bipolarons in nondegenerate conjugated polymers

The Journal of chemical physics, 2009-06, Vol.130 (23), p.234908-234908-5

2009

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Periodic trends in the bonding and vibrational coupling: Pyridine interacting with transition metals and noble metals studied by surface-enhanced Raman spectroscopy and density-functional theory

The Journal of chemical physics, 2003-07, Vol.119 (3), p.1701-1709

2003

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Spin-flip processes of polarons by magnetic impurities in conjugated polymers

The Journal of chemical physics, 2009-10, Vol.131 (15), p.154901-154901-5

2009

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Improved radial distribution functions for Coulomb charged fluid based on first-order mean spherical approximation

The Journal of chemical physics, 2008-06, Vol.128 (21), p.214508-214508

2008

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Dissociative adsorption of pyrrole on Si(111)-(7×7)

The Journal of chemical physics, 2003-11, Vol.119 (19), p.10389-10395

2003

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Wavelength-dependent resonant homodyne and heterodyne transient grating spectroscopy with a diffractive optics method: Solvent effect on the third-order signal

The Journal of chemical physics, 2002-06, Vol.116 (21), p.9333-9340

2002

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Covalent attachment of acetonitrile on Si(100) through Si–C and Si–N linkages

The Journal of chemical physics, 2001-11, Vol.115 (18), p.8563-8569

2001

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Theoretical investigation on the chemical sensing of metalloporphyrin-based molecular junction

Perspective on optimal strategies of building cluster expansion models for configurationally disordered materials

Ultrasensitive detection of SARS-CoV-2 S protein with aptamers biosensor based on surface-enhanced Raman scattering

The polar 2e/12c bond in phenalenyl-azaphenalenyl hetero-dimers: Stronger stacking interaction and fascinating interlayer charge transfer

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations

Structural, mechanical, and electronic properties of Ni–Co-based layered transition metal oxide LiNixCo1−xO2 for Li-ion batteries from first principles

Dependence of stability and electronic and optical properties of perovskite quantum dots on capping ligand chain length

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

Mechanism of periodic field driven self-assembly process

Analyzing the photoassociation spectrum of ultracold 85Rb 133Cs molecule in (3)3Σ+ state

Kinetic step-growth polymerization: A dissipative particle dynamics simulation study

Hydrogen bonds in the nucleobase-gold complexes: Photoelectron spectroscopy and density functional calculations

Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations

Interaction of TiO2(-) with water: photoelectron spectroscopy and density functional calculations

Ti-fraction-induced electronic and magnetic transformations in titanium oxide films

Structure of poly(ethylene glycol)-water mixture studied by polymer reference interaction site model theory

High resolution electron momentum spectroscopy of dichlorodifluoromethane: unambiguous assignments of outer valence molecular orbitals

Interaction of ComO− (m = 1–3) with water: Anion photoelectron spectroscopy and density functional calculations

Correlation effects on the dynamics of bipolarons in nondegenerate conjugated polymers

Periodic trends in the bonding and vibrational coupling: Pyridine interacting with transition metals and noble metals studied by surface-enhanced Raman spectroscopy and density-functional theory

Spin-flip processes of polarons by magnetic impurities in conjugated polymers

Improved radial distribution functions for Coulomb charged fluid based on first-order mean spherical approximation

Dissociative adsorption of pyrrole on Si(111)-(7×7)

Wavelength-dependent resonant homodyne and heterodyne transient grating spectroscopy with a diffractive optics method: Solvent effect on the third-order signal

Covalent attachment of acetonitrile on Si(100) through Si–C and Si–N linkages

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