Article
Chemistry, Physical
Derek S. S. Wang, Johannes Flick, Susanne F. F. Yelin
Summary: Recent experiments have shown the potential to alter and steer chemical reactions in optical cavities, but the theoretical understanding remains limited. This paper focuses on the unimolecular dissociation reactions of multiple molecules interacting with an infrared cavity mode. The study reveals that increasing the number of aligned molecules can slow down the reaction rate if the cavity mode is resonant with a vibrational mode of the molecules. A scaling relation is also discovered to estimate the onset of reaction rate modification by collective vibrational strong coupling.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Qin Ai Wong, Ching Kheng Quah, Xin Ai Wong, Shivaraj R. Maidur, Huey Chong Kwong, Yip-Foo Win, Parutagouda Shankaragouda Patil, Neelamma B. Gummagol
Summary: This work focused on the relationship between molecular structure and non-linear optical (NLO) property of the chalcone derivatives. Through push-pull effect, donor-acceptor substitutions were made on both rings to develop excellent NLO materials. Three new crystals of 2-chloro-4-fluorochalcone derivatives with different donor end groups were synthesized to evaluate the donor dependence of their second-order hyperpolarizability. The grown crystals were confirmed and analyzed, and their intermolecular interactions were visualized. The electronic absorption spectrums were investigated to discuss the impact of intramolecular charge transfer and energy gap on NLO properties. Theoretical electronic properties were compared with experimental results. Thermally-induced NLO parameters were measured, and the solution samples showed promising NLO performance.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Merin George, D. Sajan, Pranitha Sankar, Reji Philip
Summary: Detailed investigations were conducted on the linear and nonlinear optical properties of 3-chloro 4-fluoro aniline (CFA) and 2-iodo aniline (IA). The study revealed their potential usefulness in optical devices due to their strong nonlinearities and fine photo responses in the visible region. Additionally, molecular docking analysis suggested their potential as therapeutic agents with anti-inflammatory and anti-cancer activities against target proteins.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Review
Biochemistry & Molecular Biology
Savas Kaya, Mihai V. Putz
Summary: This article explores the concept of chemical hardness and its implementation in conceptual density functional theory from innovative perspectives. It examines the equalization between electronegativity and hardness of atoms in molecules connected with the softness kernel, and the relationship between the electronic sharing index and the charge transfer in bonding. It also discusses the maximum hardness principle and the minimum polarizability principle in relation to chemical stability. Additionally, important applications of the chemical hardness concept in solid-state chemistry are reviewed, supporting the validity of electronic structure principles regarding chemical hardness and polarizability in this field.
Article
Chemistry, Physical
Bessy Mary Philip, Jerin Susan John, Merin George, K. Mahesh Kumar, M. Vinduvahini, Hemanth H. S. Kumar, H. C. Devarajegowda, O. Kotresh, Tressia Alias Princy Paulose, D. Sajan
Summary: Experimental and theoretical investigations were performed to study the structure of a novel coumarin derivative. The compound was characterized using single crystal X-ray analysis, spectroscopic characterizations, and density functional theory calculations. The pharmacokinetic features of the compound were determined, and its inhibition efficiency against carcinoma-type proteins was identified through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
P. Jeeva, D. Barathi, Rajaboopathi Mani, David A. Stephen, Marjatta Louhi-Kultanen, G. Vinitha, Abdullah G. Al-Sehemi
Summary: In this study, organic nonlinear optical single crystals of (E)-N '-(2,3-dimethoxybenzylidene)-4-fluorobenzohydrazide (DMB-FBH) were synthesized and grown. The crystal structure, molecular interactions, and optical properties of DMB-FBH were investigated, and it was found to have higher conversion efficiency compared to other hydrazone derivatives.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Ramon Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E. A. Chapman, Shubin Liu, Christophe Morell, Tatiana Gomez, Carlos Cardenas, Paul W. Ayers
Summary: In the first paper of this series, the authors derived an expression for the interaction energy between two reagents using density functional perturbation theory. They also introduced the |d mu| big is good rule and the maximum hardness principle as simpler explanations for reactivity. Expressions for the change in chemical potential and hardness during reagent interaction were derived. A partial justification for the maximum hardness principle is the presence of opposite-sign terms in the interaction energy and hardness expressions.
FRONTIERS IN CHEMISTRY
(2022)
Article
Engineering, Electrical & Electronic
Shabbir Muhammad, Shafiq urRehman, Fatima Sarwar, Shamsa Bibi, Raziya Nadeem, Muhammad Waheed Mushtaq, Abdullah G. Al-Sehemi, Saleh S. Alarfaji, Sajjad Hussain
Summary: This study systematically designed and calculated the properties of C-60 derivatives using density functional theory. The functionalized fullerene derivatives showed efficient nonlinear optical response properties, which is significant for designing efficient NLO materials.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Multidisciplinary
Ramon Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E. A. Chapman, Shubin Liu, Christophe Morell, Tatiana Gomez, Carlos Cardenas, Paul W. Ayers
Summary: Reactivity descriptors indicate the reactivity and possible reaction modes of a reagent. Developing reactive rules that depend on both reagents is necessary to determine if a pair of reagents is well-matched.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Physical
Jin Huang, Hao Wang, Chunyang Chen, Shengzhong (Frank) Liu
Summary: All-inorganic perovskite CsPbI3 is a promising light-absorbing layer material, but defects can negatively affect the performance of perovskite solar cells (PSCs). To improve the performance of CsPbI3, a new additive PB is introduced, which can improve the morphology of the perovskite film, reduce the density of defect states, and enhance carrier transport properties. The optimized CsPbI3 PSC achieved high efficiency and improved stability.
SURFACES AND INTERFACES
(2022)
Article
Construction & Building Technology
Seungchan Kim, Yangwoo Lee, J. Plank, Juhyuk Moon
Summary: This study quantitatively investigates the reactivity of different polymorphs of calcium silicates using Density Functional Theory. The presence of oxy ions in C3S is found to be the main difference in reactivity compared to C2S. The Bader charge of oxy ions significantly affects the reactivity of different C3S polymorphs, while the total internal energy of C2S determines the quantitative chemical reactivity of its polymorphs. This suggests that oxy ions have a more dominant impact on the thermodynamic stability of calcium silicates.
INTERNATIONAL JOURNAL OF CONCRETE STRUCTURES AND MATERIALS
(2022)
Article
Chemistry, Physical
Xiyan Liu, Baozhu Wang, Haiying Fu, Chenyang Wang
Summary: In this study, the behavior of tantalum fluoride and oxyfluoride ions in molten FLiNaK was studied using Raman spectroscopy and theoretical calculations. It was found that the structures and transformation pathways of tantalum fluoride and oxyfluoride differed under different oxidizing conditions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Review
Chemistry, Analytical
Darya Klyamer, Dmitry Bonegardt, Tamara Basova
Summary: Research on metal phthalocyanines with fluorine substituents as active layers of gas sensors has gained interest in recent decades, particularly focusing on their application as chemiresistive sensors. The introduction of fluorine substituents has been found to enhance sensitivity to reducing gases and enable some fluorinated phthalocyanine films to exhibit properties of n-type semiconductors.
Article
Chemistry, Multidisciplinary
Xiao-Ming Jiang, Shu-Juan Lin, Chao He, Bin-Wen Liu, Guo-Cong Guo
Summary: This study explores the NLO functional motif of LiB3O5 under different laser conditions, identifying the NLO functional motif as [B3O5](-). The research extracts the NLO functional motif of a NLO material experimentally for the first time and highlights the crucial role of in situ electron density analysis in studying NLO mechanisms.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Praful S. Patil, Nagaiyan Sekar
Summary: This study theoretically investigates the nonlinear optical properties of natural hydroxyanthraquinones using the DFT method, and the results indicate that these compounds exhibit appreciable NLO properties. The computational results are consistent with the reported experimental results.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Debolina Paul, Jyotirmoy Deb, Utpal Sarkar
Article
Chemistry, Multidisciplinary
Sukhwinder Singh, Jyotirmoy Deb, Utpal Sarkar, Sandeep Sharma
Summary: The research team developed a MoS2/MoO3 composite with enhanced surface properties using a two-step approach, which exhibited superior sensing characteristics as a gas sensor in detecting NH3 under extreme working conditions. The synergistic effect of heterostructure formation between the base materials contributed to the selective response of the composite towards NH3 gas in humid environments.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2021)
Article
Chemistry, Multidisciplinary
Jyotirmoy Deb, Rajkumar Mondal, Utpal Sarkar, Hatef Sadeghi
Summary: This study investigates the thermoelectric properties of BN-doped graphynes through first-principles calculations, showing high Seebeck coefficients and low thermal conductance, indicating their potential for thermoelectric applications. Among the studied systems, the graphyne-like BN sheet demonstrates the highest electrical conductance and lowest thermal conductance, with a maximum ZT value of about 6 at room temperature.
Article
Nanoscience & Nanotechnology
Sukhwinder Singh, Jyotirmoy Deb, Jatinder Vir Singh, Utpal Sarkar, Sandeep Sharma
Summary: By using a heterostructure-based design with a MoSe2/SnO2 composite, sensitive and selective detection of ethyl mercaptan at room temperature has been achieved. The composite shows detection capability for ethyl mercaptan over a wider range of relative humidity and exhibits adsorption selectivity towards ethyl mercaptan compared to other analytes. The device also maintains stable response even at extreme humidity levels.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Biochemical Research Methods
Rajkumar Mondal, N. Bedamani Singh, Jyotirmoy Deb, Swarnakamal Mukherjee, Utpal Sarkar
Summary: This study examines the effect of strain on the electronic properties of 2D BP sheets using DFT, finding that changes in strain can significantly impact the band gap and electrical characteristics, particularly favoring the zigzag sheet for thermoelectric applications.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Nanoscience & Nanotechnology
Sukhwinder Singh, Jyotirmoy Deb, Suresh Kumar, Utpal Sarkar, Sandeep Sharma
Summary: This study demonstrates a chemiresistor sensor based on a composite of MoSe2 and multiwalled carbon nanotubes for the detection of DMF in the environment. Compared to a standalone MoSe2 sensor, the composite-based sensor shows improved sensitivity, selectivity, and response and recovery times, as well as consistent response over a wider range of relative humidities.
ACS APPLIED NANO MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Jyotirmoy Deb, Rajeev Ahuja, Utpal Sarkar
Summary: In this study, the potential of pentagraphyne (PG-yne) as an anode material for Li/Na ion batteries was explored using density functional theory. It was found that PG-yne has a high theoretical capacitance and low diffusion barriers, making it a promising candidate for anode materials. The fast diffusion of Li/Na ions over the PG-yne surface further supports its applicability.
ACS APPLIED NANO MATERIALS
(2022)
Article
Physics, Condensed Matter
Jyotirmoy Deb, Rajkumar Mondal, Swarnakamal Mukherjee, Utpal Sarkar
Summary: In this study, the thermoelectric property of a two-dimensional pentagraphene sheet was investigated. It was found that pentagraphene has a higher Seebeck coefficient compared to conventional thermoelectric materials, confirming its potential as a thermoelectric device. Interestingly, the Seebeck coefficient decreases with temperature, while the electrical and thermal conductance increase, leading to the significant thermoelectric performance of pentagraphene at higher temperatures.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Jyotirmoy Deb, Ajit Kundu, Nandini Garg, Utpal Sarkar, Brahmananda Chakraborty
Summary: Novel two-dimensional carbon allotropes, pristine graphyne and Cu-doped graphyne, have been proposed as potential nanocarriers for cisplatin anticancer drug delivery based on theoretical demonstrations. Binding energy calculation shows that both pristine graphyne (-0.550 eV) and Cu-decorated graphyne (-0.750 eV) fall within the physisorption range, making them suitable candidates for drug delivery. A charge transfer of 0.012 e from Cu-decorated graphyne results in charge depletion in the Cu-doped graphyne system, mainly attributed to the loss of Cu (0.012 e). The reevaluation of binding energy under biological environment (acidic conditions) indicates a decrease (-0.012 eV) and low recovery time, suggesting successful drug release. Ab initio molecular dynamics simulation confirms the stability of Cu-doped graphyne at 300 K and its potential as a nanocarrier. Notably, desorption temperature is slightly higher than body temperature and comes closer under acidic environment, indicating successful absorption within the human body. Our theoretical predictions will inspire experimentalists in designing graphyne-based drug delivery systems.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Purashri Basyach, Jyotirmoy Deb, Saddam Sk, Ujjwal Pal, Madhulekha Gogoi, G. Narahari Sastry, Lakshi Saikia
Summary: In this study, a low-cost, environmentally friendly and suitable semiconductor-based heterogeneous photocatalyst was developed for efficient hydrogen evolution through photocatalytic water splitting. The Ni-CuWO4/g-C3N4 nanocrystals demonstrated an enhanced photocatalytic efficacy for H2 generation compared to pure g-C3N4 and Ni-CuWO4. The significant improvement in photocatalytic behavior was attributed to the large surface area, limited band gap energy, and enhanced light harvesting capability of the semiconductor composite. Density functional theory (DFT) calculations further confirmed the potential of the Ni-CuWO4/g-C3N4 composite as a visible-light-driven photocatalyst.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Energy & Fuels
Harkishan Dua, Jyotirmoy Deb, Utpal Sarkar
Summary: This study proposes a magnesium ion rechargeable battery with a twin-graphene based anode material as a feasible alternative to lithium-ion rechargeable batteries. The stability and capacity of magnesium ion adsorption on the substrate are investigated, and the trigonal sites are found to be the most stable. The twin-graphene supercell can accommodate up to 8 Mg ions, resulting in a high theoretical capacitance of 496.2mAh/g. The thermodynamic stability of the Mg adsorbed anode material is confirmed in both single and fully accommodated systems. Nudged elastic band calculations reveal a low diffusion barrier for the movement of Mg ions, indicating higher diffusivity and faster charging rates in the system, making twin-graphene a suitable material for Mg-ion batteries (MIB).
Article
Chemistry, Physical
Jyotirmoy Deb, Harkishan Dua, Utpal Sarkar
Summary: A 'twin-graphene' bilayer-based nanoscale capacitor and nanoscale dielectric capacitor were designed using density functional theory approach, showing significant effects on electronic properties based on different stacking modes. The AB stacking mode was found to be the most stable with a band gap of 0.553 eV. The predicted energy and charge-storage capacities were higher than those of other two-dimensional carbon allotropes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Nanoscience & Nanotechnology
Sukhwinder Singh, Jyotirmoy Deb, Utpal Sarkar, Sandeep Sharma
Summary: This article presents a highly sensitive and selective chemiresistive ammonia sensor based on a p-MoS2/n-WO3 heterojunction, showing enhanced performance compared to individual MoS2 and WO3 sensors. The device demonstrates excellent response-recovery features and selectivity towards ammonia, with the capability to detect ammonia down to 1 ppm. The experimental results are further supported by density functional theory (DFT) simulation to understand the sensing mechanism and charge transfer dynamics.
ACS APPLIED NANO MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Jyotirmoy Deb, Debolina Paul, Utpal Sarkar
JOURNAL OF MATERIALS CHEMISTRY C
(2020)
Article
Nanoscience & Nanotechnology
Harkishan Dua, Jyotirmoy Deb, Debolina Paul, Utpal Sarkar
Summary: The twin-graphene structure shows promising potential as an anode material in sodium-ion rechargeable batteries due to its high theoretical capacitance and good diffusivity.
ACS APPLIED NANO MATERIALS
(2021)
