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MLIMC: Machine learning-based implicit-solvent Monte Carlo
Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface
Issues
ARTICLES
Quasi-classical trajectory investigation of H + SO2 → OH + SO reaction on full-dimensional accurate potential energy surface
In Special Collection:
Virtual issue on Chemical Dynamics during 2020-2021
Chin. J. Chem. Phys. 34, 649–658 (2021)
https://doi.org/10.1063/1674-0068/cjcp2107112
Impact of borate on structure of antifreeze glycoproteins
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 659–669 (2021)
https://doi.org/10.1063/1674-0068/cjcp2107120
Evaluating first-order molecular properties of delocalized ionic or excited states in molecular aggregates by renormalized excitonic method
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 670–682 (2021)
https://doi.org/10.1063/1674-0068/cjcp2108133
MLIMC: Machine learning-based implicit-solvent Monte Carlo
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 683–694 (2021)
https://doi.org/10.1063/1674-0068/cjcp2109150
Efficient selection of linearly independent atomic features for accurate machine learning potentials
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 695–703 (2021)
https://doi.org/10.1063/1674-0068/cjcp2109159
GW/BSE nonadiabatic dynamics simulations on excited-state relaxation processes of zinc phthalocyanine-fullerene dyads: Roles of bridging chemical bonds
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 704–716 (2021)
https://doi.org/10.1063/1674-0068/cjcp2109162
A new many-body expansion scheme for atomic clusters: Application to nitrogen clusters
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 717–727 (2021)
https://doi.org/10.1063/1674-0068/cjcp2109173
Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations
In Special Collection:
Virtual issue on Molecular Spectroscopy
Chin. J. Chem. Phys. 34, 728–740 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110189
Selectivity of parvalbumin B protein binding to Ca2+ and Mg2+ at an ab initio QM/MM level using the reference-potential method
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 741–750 (2021)
https://doi.org/10.1063/1674-0068/cjcp2109176
Ultrafast electron transfer in all-small-molecule photovoltaic blends promoted by intermolecular interactions in cyanided donors
Guo-dong Wang; Zhi-xing Liu; Bei-bei Qiu; Zhi-guo Zhang; Rui Wang; Xiao-yong Wang; Jing Ma; Yong-fang Li; Min Xiao; Chun-feng Zhang
Chin. J. Chem. Phys. 34, 751–760 (2021)
https://doi.org/10.1063/1674-0068/cjcp2109179
Ab initio molecular dynamics simulation of liquid water with fragment-based quantum mechanical approach under periodic boundary conditions
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 761–768 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110183
Structural and bonding properties of AlnC4−/0 (n = 2–4) clusters: Anion photoelectron spectroscopy and theoretical calculations
In Special Collection:
Virtual issue on Molecular Spectroscopy
Chin. J. Chem. Phys. 34, 769–776 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110185
Ab initio molecular dynamics study of adsorption of hydroxyl groups on graphene surface
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 777–784 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110188
Theoretical investigating mechanisms of drug-resistance generated by mutation-induced changes in influenza viruses
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 785–796 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110193
The role of hydrogen bond in catalytic triad of serine proteases
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 797–804 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110194
Halogen-driven bandgap opening in graphdiyne for overall photocatalytic water splitting
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 805–813 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110195
Inhibition mechanism of hydroxyproline-like small inhibitors to disorder HIF-VHL interaction by molecular dynamic simulations and binding free energy calculations
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 814–824 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110198
Three-dimensional diabatic potential energy surfaces of thiophenol with neural networks
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 825–832 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110196
Ring polymer molecular dynamics of the C(1D)+H2 reaction on the most recent potential energy surfaces
In Special Collection:
Virtual issue on Chemical Dynamics during 2020-2021
Chin. J. Chem. Phys. 34, 833–842 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110197
Nucleation mechanism of iron in an external magnetic field
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 843–849 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110199
Molecular dynamics insights into electron-catalyzed dissociation repair of cyclobutane pyrimidine dimer
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 850–860 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110200
Brightening of dark excitons in single-walled carbon nanotubes: Investigation by many-body Green’s function theory
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 861–866 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110201
Aggregation-induced emission with large redshift in 2,7-diphenyl-fluorenone: Reality or artifact?
In Special Collection:
Virtual issue on Molecular Spectroscopy
Chin. J. Chem. Phys. 34, 867–873 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110202
Three-dimensional ab initio potential energy surface and predicted spectra for the CH4-Ne complex
In Special Collection:
Virtual issue on Molecular Spectroscopy
Chin. J. Chem. Phys. 34, 874–882 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110205
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 883–895 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110207
Unbiased fuzzy global optimization of Morse clusters with short-range potential for N ≤ 400
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 896–904 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110210
Adiabatic terminator for fermionic hierarchical equations of motion
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 905–914 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110212
Mutants only partially represent characteristics of calcium-release-activated calcium channel gating
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 915–924 (2021)
https://doi.org/10.1063/1674-0068/cjcp2111231
Differential cross sections of F+HD → DF+H reaction at collision energies from 3.03 MeV to 17.97 MeV
In Special Collection:
Virtual issue on Chemical Dynamics during 2020-2021
Chin. J. Chem. Phys. 34, 925–931 (2021)
https://doi.org/10.1063/1674-0068/cjcp2111232
Extensive numerical tests of leapfrog integrator in middle thermostat scheme in molecular simulations
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 932–948 (2021)
https://doi.org/10.1063/1674-0068/cjcp2111242
State-to-state quantum dynamical study of H + Br2 → HBr + Br reaction
Chin. J. Chem. Phys. 34, 949–956 (2021)
https://doi.org/10.1063/1674-0068/cjcp2111228
Coarse-grained molecular dynamics study based on TorchMD
In Special Collection:
Virtual issue on Theoretical and Computational Chemistry (2021)
Chin. J. Chem. Phys. 34, 957–969 (2021)
https://doi.org/10.1063/1674-0068/cjcp2110218
Understanding photolysis of CH3ONO2 with on-the-fly nonadiabatic dynamics simulation at the ADC(2) level
Juanjuan Zhang, Jiawei Peng, et al.
Mechanistic insights into intramolecular energy transfer dynamics in photosensitizers for triplet-triplet annihilation upconversion
Tingting Fu, Yaxiong Wei, et al.
Anion photoelectron imaging and theoretical study of Cu(CO)3−
Zhen Li, Wenli Liu, et al.