期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, ; ()
Entanglement of spatial and/or temporal scales proposes great challenges to unravel mechanisms of complex chemical systems for their rational design. ......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, ; ()
Heterogeneous catalysis is vital in modern chemical industry. The development of next-generation heterogeneous catalysts demands methodological shift ......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, ; ()
Density functional theory (DFT) was rapidly developed and achieved a great success in the last decades. As the advancement of general concepts in hete......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2020; 10 (5)
Energy decomposition analysis (EDA) methods bridge the gap between electronic structure calculations and conceptual interpretations of molecular inter......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2020; 10 (5)
Molecular docking can be used to predict how strongly small-molecule binders and their chemical derivatives bind to a macromolecular target using its ......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2020; 10 (2)
Chromatin structure, dynamics, and function are being intensely investigated by a variety of methods, including microscopy, X-ray diffraction, nuclear......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2020; 10 (6)
Modular bonding picture is a central part of chemical understanding as exemplified by the wide usage of Lewis structure as a chemical language to desc......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2020; 10 (5)
The development of quantum-mechanical approach and unbiased structure search technology plays an important role in accelerating the discovery of new m......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2020; 10 (6)
A composite quantum chemical method is an approximated computational protocol designed to obtain highly accurate energies for different types of inter......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2020; 10 (5)
Modern vibrational spectroscopy is more than just an analytical tool. Information about the electronic structure of a molecule, the strength of its bo......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2020; 10 (6)
Approximate density-functional theory (DFT) has become the major workhorse of modern computational chemistry and materials science, but the most widel......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2019; 9 (1)
The successful exfoliation of graphene and other kinds of two-dimensional (2D) materials from their corresponding three-dimensional (3D) bulk counterp......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2019; 9 (1)
A number of non-Markovian stochastic Schrodinger equations, ranging from the numerically exact hierarchical form toward a series of perturbative expre......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2019; 9 (2)
Research efforts in the area of two-dimensional (2D) arsenene-based materials have been fueled up recently due to similarities in honeycomb atomic str......
期刊： WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2019; 9 (3)
The de novo molecule generation problem involves generating novel or modified molecular structures with desirable properties. Taking advantage of the ......
