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Molecular Tailoring Approach for the Direct Estimation of Individual Noncovalent Interaction Energies in Molecular Systems
The noncovalent interactions (NCIs) are omnipresent in chemistry, physics, and biology. The
study of such interactions offers insights into various physicochemical phenomena. Some …
study of such interactions offers insights into various physicochemical phenomena. Some …
Construction of smart coatings containing core–shell nanofibers with self-healing and active corrosion protection
R Wang, L Cao, W Wang, Z Mao, D Han… - … Applied Materials & …, 2024 - ACS Publications
With increasingly severe metal corrosion, coating preparation with high-performance
corrosion protection has attracted more attention. Herein, the encapsulation of the corrosion …
corrosion protection has attracted more attention. Herein, the encapsulation of the corrosion …
Toward an extreme-scale electronic structure system
Electronic structure calculations have the potential to predict key matter transformations for
applications of strategic technological importance, from drug discovery to material science …
applications of strategic technological importance, from drug discovery to material science …
Synthesis and characteristics of smart coating materials for reversible double stimulus-responsive oil–water separation
Q Zhang, H Wang, L Qiu, X Han, Z Wang… - ACS Applied Polymer …, 2024 - ACS Publications
The developed smart coating for water–oil separation, characterized by its mild separation
conditions, ease of control, and absence of secondary pollution, holds promising potential …
conditions, ease of control, and absence of secondary pollution, holds promising potential …
Electrochromic smart window based on transition-metal phthalocyanine derivatives
T Wang, W Zhang, T Li, Q **a, S Yang, J Weng… - Inorganic …, 2024 - ACS Publications
Phthalocyanines have been widely investigated as electrochromic materials because of
their large conjugated structure. However, they have shown limited applicability due to their …
their large conjugated structure. However, they have shown limited applicability due to their …
Theoretical study on the sensing mechanism of fluorescent probes based on benzimidazole for TNT and TNP detection
M Lv, Z Cai, Y Gao, Y Zhang, T Wang, Y Zhang… - Chemical Physics …, 2024 - Elsevier
Trinitrophenol (TNP) and trinitrotoluene (TNT) stand as the most prevalent nitro-based
explosives in our daily lives. Due to the considerable destructive power and significant …
explosives in our daily lives. Due to the considerable destructive power and significant …
Adsorption desulfurization over porous carbons derived from ZIF-67 and AC
X Sun, N Zhou, M Liu - Journal of Solid State Chemistry, 2023 - Elsevier
The ZIF/AC materials, produced from trace amounts of zeolite imidazole skeleton ZIF-67
loaded onto commercial activated carbon (AC) particles and subsequently calcined for 6 h …
loaded onto commercial activated carbon (AC) particles and subsequently calcined for 6 h …
Computational predictions of optoelectronic energy materials Cs2SiBr6 Cs2GeBr6 & Cs2SnBr6 for phenomenal photovoltaic applications; a first principles study
Exploring prospective materials for energy storage and production is one of the largest
confrontation of the century. Solar optoelectronic energy is one of the utmost exceptional …
confrontation of the century. Solar optoelectronic energy is one of the utmost exceptional …
Fragments‐in‐fragments method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clusters
The knowledge of individual hydrogen bond (HB) strength in molecular clusters is
indispensable to get insights into the bulk properties of condensed systems. Recently, we …
indispensable to get insights into the bulk properties of condensed systems. Recently, we …
Controllable Regulation of CO2 Adsorption Behavior via Precise Charge Donation Modulation for Highly Selective CO2 Electroreduction to Formic Acid
RY Li, W Yuan, S Wang, P Zhang, H Wu, YM Su… - Small, 2025 - Wiley Online Library
The synthesis of value‐added products via CO2 electroreduction (CO2ER) is of great
significance, but the development of efficient and versatile strategies for the controllable …
significance, but the development of efficient and versatile strategies for the controllable …