期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021; 42 (19)
I reply to the comment by Weinhold and Glendening on the article (J. Comput. Chem. 2021, 42, 412). I provide further explanation and an additional num......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021; 42 (28)
The design of new two-dimensional (2D) materials with moderate band gaps and high carrier mobility is an important aspiration for materials innovation......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021; 42 (17)
In the present study, the Divide and Conquer MBAR (DC-MBAR) method is proposed to predict the free energies based on the data sampled by multi-states ......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021; 42 (21)
Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021; 42 (21)
We present a standalone Theta phi (ThetaPhi) package capable to read the results of ab initio DFT/PAW quantum-chemical solid-state calculations proces......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021; 42 (21)
Hydrogen dinitrate anion, HNO3(NO3-), is a proton-bound dimer with a very strong hydrogen bond. By employing ab initio molecular dynamics (AIMD) metho......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021; 42 (23)
Transactivation response element RNA/DNA-binding protein 43 (TDP-43) is involved in the regulation of alternative splicing of human neurodegenerative ......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021; 42 (13)
The effects of functional groups (including -OH, -OCH3, -NH2, -CH2NH2, -COOH, -SO3H, -OCO(CH2)(2)COOH(-E-COOH), and -(CH2)(4)COOH(-c-COOH)) in 3D cova......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021; 42 (13)
The noncovalent interactions involving heteronuclear ethylene analogues H2C(sic)EH2 (E = Si, Ge and Sn) have been studied by the Moller-Plesset pertur......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021; 42 (8)
The Ni-B complex 1(BCF) with a facilely accessible monophosphine ((PBu3)-Bu-t) unit was theoretically designed, which was found to be more active than......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021; 42 (11)
Molecular dynamics (MD) simulations that rely on force field methods has been widely used to explore the structure and function of RNAs. However, the ......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020; 41 (24)
Kinetic Monte Carlo method can provide valuable mechanistic insights for catalytic systems. Nonetheless, it suffers from the notorious problem of time......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020; 41 (27)
Computer simulations of model systems are widely used to explore striking phenomena in promising applications spanning from physics, chemistry, biolog......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020; 41 (13)
The popular method of calculating the noncovalent interaction energies at the coupled-cluster single-, double-, and perturbative triple-excitations [C......
期刊： JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020; 41 (18)
Theoretical investigations have elucidated the mechanism of metal-free electrophilic phosphinative cyclization of alkynes reaction reported by Miura a......
