Molecular Tailoring Approach for the Direct Estimation of Individual Noncovalent Interaction Energies in Molecular Systems

MB Ahirwar, SR Gadre… - The Journal of Physical …, 2024 - ACS Publications
The noncovalent interactions (NCIs) are omnipresent in chemistry, physics, and biology. The
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 …

Toward an extreme-scale electronic structure system

JL Galvez Vallejo, C Snowdon, R Stocks… - The Journal of …, 2023 - pubs.aip.org
Electronic structure calculations have the potential to predict key matter transformations for
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 …

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 …

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 …

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 …

Computational predictions of optoelectronic energy materials Cs2SiBr6 Cs2GeBr6 & Cs2SnBr6 for phenomenal photovoltaic applications; a first principles study

MS Hayat, RMA Khalil - Computational and Theoretical Chemistry, 2024 - Elsevier
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 …

Fragments‐in‐fragments method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clusters

MB Ahirwar, MM Deshmukh - Journal of Computational …, 2023 - Wiley Online Library
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 …

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 …