Innovative education is essential for cultivating highly skilled innovative talents. Integrating cutting-edge scientific research findings and methodologies into classroom teaching can offer students a more comprehensive, practical, and forward-looking educational experience. This experimental design encompasses the steps of constructing crystal structure models, optimizing crystal structures, calculating band structures, and catalyzing compound decomposition in computational materials science. It aims to help students grasp the fundamental principles, processes, and analytical methods of first principles calculations, connect theory with practical engineering problems, and nurture their ability to employ modern engineering tools and novel technologies to identify, analyze, and resolve intricate engineering problems.

In density functional theory (DFT) quantum chemistry calculations, it is necessary to set parameters for the exchange-correlation functional. Consequently, electronic exchange interaction becomes an important physical quantity frequently mentioned in computational chemistry courses. To facilitate students’ better understanding of exchange interaction, this article uses helium and carbon atoms as examples to discuss the difference between exchange interaction and the common Coulomb interaction, explain why the exchange interaction originates from the Pauli exclusion principle, and illustrate how Hund’s rule can be understood through the exchange interaction.

The Bohrium scientific computing cloud platform offers several advantages, including easily configurable computing environments, straightforward software installation, seamless member collaboration, and abundant computing resources. These features address common issues in traditional computational simulation courses, such as software installation difficulties and the disconnect between theory learning and practical application. The platform provides significant convenience for teaching computational simulations in materials science and chemistry, thereby greatly improving teaching efficiency. This paper highlights the features and educational advantages of the Bohrium platform, and demonstrates the design of experimental cases, including molecular modeling and molecular dynamics simulation based on the Bohrium platform.

The combination of cephalosporins and alcohol, commonly known as “taking cephalosporin with alcohol”, has frequently led to clinical tragedies. Traditionally, this is attributed to the inhibition of aldehyde dehydrogenase 2 (ALDH2) by the methylthiotetrazole or methyltriazine side chains present in certain cephalosporin antibiotics, resulting in acetaldehyde accumulation and toxicity (disulfiram-like reaction). However, recent clinical cases show that evencephalosporins lacking these side chains, such as ceftazidime, can cause acetaldehyde accumulation, suggesting a potential new mechanism that the existing explanation does not cover. During the lecture, the authors inspired students to apply computational simulation tools to explore everyday chemical phenomena, such as the “cephalosporin with alcohol” scenario. This study uses molecular docking, molecular dynamics simulation, and molecular mechanics Poisson-Boltzmann surface area (MMPBSA) calculations to investigate binding modes of cephoperazone, ceftriaxone, and ceftazidime with ALDH2, uncovering a new mechanism of interaction between cephalosporins and ALDH2. This case study not only provides a deeper scientific explanation of the popular online phrase "taking cephalosporin with alcohol is danger to health" but also encourages students to explore the scientific basis of everyday chemical phenomena. More importantly, it offers novel insights and theoretical evidence for the molecular mechanisms underlying clinical tragedies caused by cephalosporin-alcohol interactions.

The blended teaching model that integrates theoretical calculations with interesting practical exercises is an important approach to improving the quality of Raman spectroscopy education. Given the complex theoretical concepts and high teaching difficulty characteristic of this subject, the use of density functional theory (DFT) and finite-difference time-domain (FDTD) theory in an interactive and practical teaching format helps students gain a deeper, more comprehensive, and flexible understanding of Raman spectroscopy. This approach not only improves students’ hands-on skills and research innovation abilities, but also provides new strategies for enhancing teaching effectiveness and cultivating professional talents.

The E2 elimination reaction of halohydrocarbon is one of the most important reactions in foundational organic chemistry courses, however, the lack of visual description makes it difficult for undergraduates to understand the mechanism. This study designs a computational chemistry experiment for undergraduate chemistry majors, utilizing quantum chemical calculations to elucidate the detailed mechanism of E2 elimination and its competition mechanism with S_N2 nucleophilic substitution. In this experiment, we obtained thermodynamic and kinetic properties of E2 elimination reaction, helping students understand fundamental concepts such as Zaitsev’s rule, selectivity, reaction thermodynamics, reaction kinetics, transition states, and reaction coordinates, which are integral to both organic and physical chemistry. The primary goal of this experiment is to train students in using computational chemistry methods to solve chemical problems, thereby enhancing their scientific research skills and scientific research literacy.

The basicity strength and stability order of three isomers of diazine in the gas phase were compared by using computational quantum chemistry methods at the B3LYP/6-311+g (d,p) level. The calculation results indicate that the order of basicity strength is pyridazine > pyrimidine > pyrazine. Based on single point energy calculations of optimized structures, the stability order of the isomers is pyrimidine > pyrazine > pyridazine. Similarly, the stability of their conjugated acids follows the same trend: pyrimidine-H > pyrazine-H > pyridazine-H. The distinct thermodynamic properties of pyridazine, such as its combustion heat and standard enthalpy of formation, were qualitatively explained using frontier orbital theory. Incorporating computational chemistry into the teaching of organic acid-base properties and stability helps students deeply understand key concepts, such as Lewis acid-base properties, isodesmic reactions, highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO), frontier orbital gaps, and hybrid orbital theory. This approach significantly enhances teaching effectiveness and serves as a valuable tool for improving the quality of organic chemistry education.

This work introduces an exploratory computational chemistry experiment for senior undergraduate and graduate students. The experiment employs commonly available quantum chemistry software, Gaussian and GaussView, and applies density functional theory (DFT) and time-dependent density functional theory (TDDFT), to perform ground- and excited-state geometry optimization, property analysis of an organic molecule (i.e., binaphthalene) with circularly polarized luminescence (CPL) phenomenon. Then, the computational protocols of trivial physical parameters (i.e., emission dissymmetry factors, g_lum) are introduced in this experiment. This experiment familiarizes students with the concepts and applications of CPL and g_lum, teaches them the protocols of excited-state calculations, and enables them to apply these skills to their research.

Combined with the important teaching content of the undergraduate computational chemistry course, this paper presents a quantum chemical computation case study. Using density functional theory (DFT) methods, the electronic structure and frontier molecular orbitals of metal selenium complexes are analyzed to identify potential reactive sites for their reactions with olefins. Reaction pathways are designed, reaction energy barriers are calculated, and the most efficient metal selenium complexes for ethylene separation and purification are predicted. The quantitative and intuitive description of the stereoselectivity of reactions aims to enable students to understand the relationship between chemical reactions and molecular orbital analysis. Additionally, this study enhances students’ comprehension of factors influencing reaction mechanisms and strengthens their understanding and application of fundamental theoretical concepts, such as electronic effects, frontier molecular orbital symmetry, and the principles of molecular orbital interactions.

Esterification reactions are an important class of chemical reactions, typically involving the reaction between alcohols and carboxylic acids under acid catalysis to form esters via dehydration. This paper uses several typical esterification reactions as examples and explore three common esterification mechanisms at the molecular level: addition-elimination, carbocation, and acyl cation mechanisms. Both the thermodynamic and kinetic properties of the reactions are examined. The calculated results provide intuitive physical images and quantitative support for understanding qualitative descriptions of esterification reactions found in organic chemistry textbooks, such as “The mechanism of esterification reaction depends on the types of carboxylic acids and alcohols”, “The acid eliminates the hydroxyl group, and the alcohol loses a hydrogen atom in esterification reaction”, and “Esterification reactions are slow and reversible”. These findings offer students a deeper, more comprehensive understanding of esterification reactions. This paper can serve as a teaching case to guide undergraduates in learning computational chemistry, emphasizing the important role of computational chemistry in elucidating the relationship between molecular structures and properties.

Energy decomposition analysis (EDA) is a quantitative theoretical method for studying molecular interactions. It has been widely applied in various fields including molecule self-assembly, drug design, mechanism of chemical reactions, and development of force fields. The existing undergraduate chemistry curriculum, however, often provides superficial explanations of molecular interactions, sometimes with inconsistencies. To deepen undergraduates’ understanding of molecular interactions, this article briefly outlines the basic concepts of EDA and introduces the representative GKS-EDA method, along with its study of multi-body effects in hexamer water systems.

Magnetic susceptibility measurement of metal complexes is a classic experiment in undergraduate physical chemistry courses, traditionally performed using a Gouy magnetic balance to determine the electron configuration of the central ion. This process is closely related to the theoretical framework of crystal field theory. To enhance students’ understanding of the impact of electronic structure on the the microstructure and stability of the complexes, computational chemistry methods have been integrated into this experiment. Using Gaussian software, the high-spin and low-spin electronic configurations of the central ions in FeSO₄·7H₂O and K₄Fe(CN)₆·3H₂O were calculated. This approach transforms the abstract and complex concept of electronic arrangements into a tangible comparison of energy and bond length, where the lower energy configuration corresponds to the more favorable spin state. Additionally, the optimized geometries from the calculations were compared with single-crystal X-ray diffraction data to validate the stable structures. By bridging experimental results, computational findings, and theoretical knowledge, this improved experiment cultivates students' ability to integrate experimental and theoretical approaches and to connect macroscopic observations with microscopic insights. Furthermore, it inspires senior undergraduates to engage more deeply in experimentation and enhances their comprehensive experimental skills.

A Python-based teaching code has been developed to numerically verify fundamental quantum mechanical concepts, such as orthonormality, eigen spectrum, and uncertainty relations. This tool is applicable for teaching or conducting numerical experiments in structural chemistry courses for students majoring in Chemistry, Materials Science, and related fields. The techniques described can be extended to more complex one-dimensional systems, including harmonic and anharmonic oscillators, the radial wavefunctions of hydrogen-like atoms, and double or multiple potential wells, which are common problems in chemistry. Teaching practices in materials chemistry program at UPC have shown that most students can understand the material and independently implement computational codes, thereby deepening their comprehension of course content.

Eriochrome Black T (EBT) is a widely used metal ion indicator, whose color varies with the pH of the solution and differs significantly from the color of its metal ion complexes. This makes it an effective tool for indicating reaction endpoints, with broad applications in analytical chemistry. In this study, computational chemistry methods were used to investigate the molecular structure of EBT and its complexes with typical metal ions (Ca²⁺ and Mg²⁺), calculate their UV-visible electronic spectra, and analyze the intrinsic relationship between molecular structure and electronic spectra. Additionally, UV-visible absorption spectroscopy was employed to measure the absorption spectra of EBT solutions and its calcium and magnesium complexes under varying pH conditions. By integrating theoretical and experimental approaches, this study elucidates the mechanisms behind the coloration and color change of EBT, providing insights into the structure-property relationship of this indicator.

Integrating theoretical simulation courses into undergraduate education for chemistry and materials science is of great significance for cultivating modern chemistry talents. Using the simulation methods and software developed by our research group, we designed two simulation experiments: "Construction of the Potential Energy Surface for H₂ Dissociation on the Cu(111) Surface" and "Characterization and Simulation of Acidity on Zeolite Molecular Sieve Surfaces". These experiments aim to deepen the undergraduates’ comprehension of theoretical simulations and highlight the transformative advancements driven by artificial intelligence technology.

This paper presents a comprehensive computational materials science experiment designed for senior undergraduate and graduate students. The band gaps of two-dimensional materials are investigated using materials simulation and machine learning techniques. Through this experiment, students will gain a foundational understanding of machine learning principles and workflows, while also developing their ability to apply first-principles calculations and machine learning to solve materials-related problems.

Understanding abstract electrochemical interface phenomena is a key challenge in electrochemical education. Classical density functional theory (CDFT) calculations enable the visualization of ion density distributions at electrochemical interfaces. Introducing CDFT in the classroom facilitates the clear visualization of electrochemical interfaces, helping students grasp the mechanisms of electrochemical processes. Furthermore, this approach facilitates exploration of applications in advanced fields such as chemical power sources and enhanced oil recovery. Consequently, this approach significantly enhances teaching effectiveness and inspires students' enthusiasm for learning.

The vibrational Stark effect refers to the infrared spectral lines shifting when exposed to an external electric field. This effect has broad applications in modern chemistry. To facilitate the understanding of the vibrational Stark effect, we selected two water molecules for study, i.e., the monomer H₂O and the dimer (H₂O)₂. Using density functional theory calculations, we investigated the influence of an applied electric field directly affects the targeted molecules' geometry, electron density, dipole moment, energy, and vibrational frequencies. As the field strength increases, both H₂O and (H₂O)₂ exhibits spectral shrink, with a redshift of the high-frequency O―H stretching vibrations and a blueshift of the lower-frequency H―O―H bending vibrations. These findings are consistent with previous simulation results reported in the literature. This work provides a straightforward and clear computational case for understanding the vibrational Stark effect.

Benzene (C₆H₆) and icosahedral borane (B₁₂H₁₂^2-) are classical examples of molecules exhibiting π-aromaticity and σ-aromaticity, respectively. This experiment utilizes density functional theory (DFT) calculations to plot the molecular orbitals and nucleus-independent chemical shift (NICS) of both C₆H₆ and B₁₂H₁₂^2-. The goal is to provide students with a deeper understanding of aromaticity, particularly σ-aromaticity. By comparing the two systems, the experimental helps students grasp general methods for studying aromaticity through computational chemistry, thereby expanding their knowledge and fostering innovation skills. The experiment is highly universal, practical, and easily adaptable for broader use.

The electronic effects of substituents on the benzene ring are the dominant factors influencing their directing effects, which are a key topic in fundamental organic chemistry. In this work, we first summarize the theoretical methods for analyzing predicting the substituent directing effects, as discussed in the literature. Quantum chemistry calculations are then employed to investigate the charge distribution and energetic profiles of several benzene derivatives, with complex electronic effects examined. The findings provide a quantitative understanding of the electronic effects of substituents from a quantum chemical perspective. This research aims to stimulate students' interest in computational chemistry and enhance their ability to approach problems from multiple angles, thereby deepening their understanding of the directing effects of substituents.

Weak interactions play a crucial role in the chemistry education and are often encountered when studying both intramolecular and intermolecular interactions. These include the effects of hydrogen bonding on melting/boiling points, acidity/basicity, and isomerism, as well as the influence of conjugation on stability. This paper focuses on specific examples commonly found in university-level chemistry courses. By employing quantum chemistry calculations and wave function analysis, intuitive visual representations are generated to aid students in understanding key concepts and theories. This work aims to provide materials and case studies for teaching both theoretical and experimental aspects of organic chemistry.

This paper presents a computational chemistry experiment designed to calculate the absolute electrode potential of the standard hydrogen electrode (SHE) using quantum chemistry ab initio methods combined with thermodynamic cycles. The specific approach involves calculating the solvation free energy of protons in water using the self-consistent reaction field (SCRF) method. Based on this, the Gibbs free energy of the SHE half-reaction is determined, and its absolute electrode potential is calculated using the Nernst equation. This experiment aims to deepen students' understanding of electrode potentials, redox reactions, the Nernst equation, thermodynamic cycles, Gibbs free energy, and quantum chemistry ab initio methods.

Beckmann rearrangement is a classical reaction in the courses of organic chemistry. However, mainstream textbooks often lack detailed explanations of its reaction mechanism, leaving students with a superficial understanding. This study investigates the Beckmann rearrangement mechanism of three types of ketoxime structures under two different proton sources using quantum chemical calculations. The detailed comparison and analysis provide insights into rearrangement process, including the migration rules of cis- and trans-ketoxime structures. Additionally, the electronic structures of the σ-type and π-type nitrilium ion intermediates are analyzed through frontier molecular orbital theory. This work aims to deepen students’ understanding of Beckmann rearrangement and introduce them to the application of theoretical computational chemistry in studying chemical reactions and their underlying mechanisms.

The combination of computational chemistry experiments with organic chemistry courses can not only enhance students' software application capabilities and scientific research innovation thinking and abilities, but also cultivate their ability to efficiently solve chemical research problems through computational chemistry and deepen their understanding of reaction mechanisms. In this paper, the electrophilic addition of HCl to asymmetric alkenes CH₂ = CHR (R = CH₃, Cl, CN) is taken as an example, the Markovnikov and anti-Markovnikov addition reaction paths are constructed to obtain the thermodynamic and kinetic data. The changes in NPA charge at the stationary points along the reaction path are analyzed to explore the essence of the influence of substituents on reaction mechanism. This computational chemistry experiment is designed to deepen students’ understanding and cognition of the electrophilic addition mechanism of asymmetric alkenes, and to grasp the fundamental methods of using computational chemistry to study chemical reaction mechanisms.

In structural chemistry education, the abstract nature of certain concepts often poses challenges for students' understanding. To address this, we have developed a first-principles calculation experiment for NiFe layered double hydroxide (NiFe-LDH) electrocatalytic oxygen evolution reaction (OER). The structural models of NiFe-LDH (100) and (110) crystal planes were constructed using Materials Studio (MS) software. Theoretical studies on the OER performance were conducted using the first-principles calculation software VASP, and the charge density difference was visualized with VESTA software. The experiment is designed using a combination of “theoretical knowledge explanation + software operation demonstration + scientific research case analysis”, which not only helps students better understand abstract concepts like crystal structure and space point group, but also makes the teaching content more concrete and engaging, thereby fostering students' interest in structural chemistry. This approach enhances students' research capabilities in applying molecular simulation software to solve chemical problems, while also promoting innovative thinking in analyzing the relationship between structure and properties in chemistry.

This paper explores the “Iodine-Catalyzed Chlorination Reaction of Chlorobenzene”, a topic derived from a question in the 2021 National College Entrance Examination chemistry paper for Zhejiang, which embodies a myriad of fundamental chemical concepts and theories. Previous work has delved into this topic, yet their findings diverged from the descriptions provided in the exam paper. Utilizing Density Functional Theory (DFT) calculations, this study conducts a comprehensive reexamination of the reaction, identifying the catalytically active component and its formation mechanism. It elucidates the molecular mechanisms, thermodynamics, and kinetics of the chlorination reaction of chlorobenzene, evaluates the reactivity of ortho, meta, and para substitutions, and investigates the impact of electronic and steric effects on the reactivity. The computational results align with the description in the exam paper, affirming the question’s precision and scientific accuracy. The insights gained from this research significantly contribute to students’ deeper understanding of electrophilic aromatic substitution reactions in aromatic compounds.

Given the traditional experimental teaching for the synthesis of CO₂ reduction photocatalyst has not yet fully enabled students to understand the photocatalytic reduction process, and failed to get in touch with the latest frontiers of scientific research. In this paper, a virtual simulation experiment of CO₂ reduction photocatalyst based on high-throughput screening and property analysis is developed. A multi-functional virtual simulation platform with full participation, timely information feedback and operation guidance is provided for students. The method significantly reduces the time cost of the experiment and greatly enhances the experimental efficiency. This virtual simulation has successfully captured students’ interest from both scientific and innovative perspectives, and has achieved excellent outcomes following implementation.

This experiment aims to train undergraduate students to use Excel to generate cross-sectional contour maps of π molecular orbitals through the Hückel molecular orbital (HMO) method. These maps can intuitively display the π electron distribution and properties of simple conjugate systems, such as butadiene and benzene. The contour maps generated from this experiment can be used to address specific chemical problems and summarize chemical principles, such as the relationship between the number of nodal surfaces and energy levels of π orbitals, and determining the stereoselectivity of electrocyclization reactions. By combining quantum chemical calculations with molecular structural property predictions, this experiment helps undergraduate students master the application of molecular orbital theory and is easy to promote.

Theoretical chemistry delves into the essence of chemical reactions, and computational chemistry is widely recognized for its versatile applicability. Together, they significantly enhance interdisciplinary integration. This paper examines the use of these disciplines to foster interdisciplinary development within educational settings, particularly under the “Modernization of Chinese Education” initiative. It introduces a novel integration of cutting-edge lectures into graduate theoretical and computational chemistry course. This curriculum design seeks to dismantle cognitive barriers and break down information silos of students, fostering a comprehensive cognitive framework that connects specific points to a broader knowledge network, highlighting the integral role of theoretical and computational chemistry within the wider discipline of chemistry and other natural sciences. The paper details the top-level design and practical implementation of the “Theoretical and Computational Chemistry” course at Jilin University, showing an innovative teaching mode centered around “fundamental theory + specialized lectures + practical exercises”, to achieve an educational synergy described by the formula “1+1+1>3”. The study aims to provide referenceable insights and methodologies for enhancing theoretical and computational chemistry course at universities, aligning with the evolving demands of modern Chinese education.