Search
11 articles for “Quantum chemistry”
-
Role of Quantum Chemistry in Catalysis: A Comprehensive Review
Abstract: Catalysis plays a crucial role in modern chemical manufacturing, energy conversion, and environmental protection by enabling chemical reactions to occur more rapidly, selectively, and with reduced energy consumption. A fundamental understanding of catalytic processes at the atomic and electronic levels is essential for the rational design and optimization of catalysts. Quantum chemistry has emerged as a powerful theoretical and computational framework that enables detailed investigation of electronic structure, reaction energetics, …
Published in Journal of Catalyst & Catalysis · Vol. 13, Issue 1, 2026 · pp. 01–16 Read article
-
Microvita as a Fermi-Boson Hybrid Quantum Excitation: A Statistical Pathway Toward Unified Physics, Chemistry, and Biological Organization
Abstract: This article reformulates Microvita as a hybrid quantum excitation that interpolates continuously between fermionic and bosonic statistical behavior. A generalized operator algebra, a dynamical statistical order parameter, and a Lorentz-covariant field equation are used to frame Microvita as an effective unification scheme rather than a mere philosophical construct. The formalism predicts renormalization-group flow between infrared fermionic and ultraviolet bosonic limits, while numerical profiles suggest vacuum-energy smoothing and topological-defect suppression in …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 17, Issue 1, 2026 · pp. 115–122 Read article
-
Using Machine Learning to Guess Photochemical Reaction Pathways
Abstract: Photochemical reactions are crucial to many activities in the fields of energy conversion, environmental cleanup, and synthetic chemistry. However, predicting their causes and results effectively is still very hard since they entail excited electronic states, nonadiabatic transitions, and complicated potential energy surfaces. Machine learning (ML) has been a powerful technique to go along with classic quantum chemistry methods in the last few years. It offers better prediction capability and lower …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 01–12 Read article
-
Advancements in Molecular Engineering: Innovations at the Nexus of Chemistry and Technology
Abstract: Molecular engineering, a frontier of chemistry, merges precision and innovation to design and assemble molecular structures with unprecedented control. This abstract explores recent advances, highlighting key breakthroughs and their transformative impacts. Starting with its roots in chemical synthesis and materials science, it traces the evolution towards rational design driven by computational tools and advanced characterization techniques, enabling tailored molecular architectures. A focal point is programmable molecules, where DNA nanotechnology principles …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 2, 2023 · pp. 37–43 Read article
-
DFT/Data Guided Predictive Modelling of Absorption Maxima in the OLED Rubrene Derivatives
Abstract: This study investigates the optical properties of rubrene derivatives to develop an accurate predictive model for absorption maxima using computational chemistry and chemoinformatic techniques. We benchmarked various quantum chemical methods, identifying that the M06-2X/aug-cc-pVDZ method in dichloromethane (DCM) provided the strongest correlation with experimental data. Key molecular descriptors such as band gap, ionization potential, and electrophilicity index were calculated and analyzed using principal component analysis (PCA) to identify significant factors …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 41–56 Read article
-
The Molecular Structure of Chemical Compounds by using Quantitative Calculations in Chemistry
Abstract: Computational chemistry has its roots in the early attempts of theoretical physicists, beginning in 1928, to solve the Schrödinger equation using mechanical calculating machines. These calculations verified that the solutions of the Schrödinger equation quantitatively reproduced experimentally observed properties of simple systems such as the helium atom and the hydrogen molecule. These approximate solutions of larger systems and exact solutions of simple model problems allowed chemists and physicists to provide …
Published in Journal of Catalyst & Catalysis · Vol. 12, Issue 2, 2025 · pp. 01–08 Read article
-
Light-Matter Interactions in Molecular Photochemistry
Abstract: Molecular photochemistry explores the ways of molecules interaction with light, absorb photons, and excited‐state processes, and ultimately conversion of photon energy into chemical change. Core concepts of this innovative and relevant field are matter interaction like electronic, vibrational, and rotational transitions; non‐adiabatic couplings; energy & electron transfer; and light–matter coupling in weak and strong regimes. This article briefly surveys the multiplicity of these interactions, from the fundamentals of photon absorption …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 33–42 Read article
-
Modern Chemistry & Chemical Technology in Sensor Formation
Abstract: The field of sensor formation stands at the vibrant intersection of modern chemistry and chemical technology, driven by an insatiable demand for precise, rapid, and sensitive detection across myriad applications. This paper explores the foundational and transformative role these disciplines play in engineering next-generation sensing platforms. Modern chemistry, through its atomic-level precision in synthesizing novel responsive materials – ranging from advanced polymers and supramolecular architectures to cutting-edge nanomaterials like graphene, …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 17, Issue 1, 2026 · pp. 1–9 Read article
-
Nanoparticle Chemistry: The Synthesis, Properties and Applications of Polymer and Macromolecule-Based Nanoparticles and Their Composites
Abstract: Nanoparticles have arisen as a transformative branch of materials in chemistry, owing to their unique physicochemical and biological properties that vary from their bulk materials. Various synthesis techniques, including physical (e.g., laser ablation), chemical (e.g., sol-gel, co-precipitation) and biological (e.g., microbial or plant-mediated) approaches, offer control over particle size, shape and surface characteristics. These methods influence the optical, electronic, catalytic and mechanical properties of nanoparticles. Nanoparticles can exhibit high surface …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 1236–1247 Read article
-
Uses of Nanotechnology in Medical Diagnostic Applications
Abstract: Nanoparticle and nanodevice is a boon for mankind to treat and deal with disease and medical diagnosis respectively. Nanotechnology is formed by the unity of chemistry, engineering, biology and medicine restricted to the nanoscale (about 1–100 nanometer (nm)). For example, early detection of malignant tumors and cancer biomarkers, which is impossible using conventional technologies. In here we will discuss nanosized sensors to identify different pathological parameters, foreign antigen and toxic …
Published in Research and Reviews : A Journal of Medical Science and Technology Read article
-
An Overview on MOSFET based Sensor Design
Abstract: In the past two decades the MOSFET has transformed from a simple switch in digital logic to an analog powerhouse that can be cofabricated with the sensing material on a single chip. MetalOxideSemiconductor FieldEffect Transistors (MOSFETs) have silently become the beating heart of modern sensor platforms, translating the faint whispers of physical, chemical, and biological phenomena into robust electrical signatures. This abstract surveys the latest advances that have turned the …
Published in Journal of Microelectronics and Solid State Devices · Vol. 13, Issue 1, 2026 · pp. 20–26 Read article