WebMO: Web‐based computational chemistry calculations in education and research

WF Polik, JR Schmidt - Wiley Interdisciplinary Reviews …, 2022 - Wiley Online Library
WebMO is a web‐based interface for all major quantum chemistry programs. WebMO uses a
server–client architecture that installs on a single server or cluster computer and provides …

Fabricating a low-cost Raman spectrometer to introduce students to spectroscopy basics and applied instrument design

N Emmanuel, RB Nair, B Abraham, K Yoosaf - 2021 - ACS Publications
Raman spectroscopy has become a popular analytical tool because of its ability to probe
nondestructively and provide fingerprint information about materials. The advancements in …

Making molecules vibrate: Interactive web environment for the teaching of infrared spectroscopy

KM Jablonka, L Patiny, B Smit - 2022 - ACS Publications
Infrared spectroscopy (IR) is a staple structural elucidation and characterization technique
because of its ability to identify functional groups and its ease of use. Interestingly, it allows …

Comprehensive physical chemistry learning based on blended learning: A new laboratory course

N Kuroki, H Mori - Journal of Chemical Education, 2021 - ACS Publications
The COVID-19 pandemic has led to an increasing amount of research on redesigning
educational models. This paper describes the contents of a new laboratory course on …

Computational Investigation of Isotopic Labeling: A Pandemic Inspired Activity

MW Pelter, LSW Pelter, PI Dinga, NE Ernst… - Journal of Chemical …, 2023 - ACS Publications
A cornerstone activity in undergraduate organic laboratories revolves around students
running instrumental analysis on their products and interpreting their spectra. They are left to …

Conductive metal–organic framework thin film hybrids by electropolymerization of monosubstituted acetylenes

S Klyatskaya, AB Kanj, C Molina-Jirón… - … applied materials & …, 2020 - ACS Publications
1-Hexyne monomers were potentiostatically electropolymerized upon confinement in 1D
channels of a surface-mounted metal–organic framework Cu (BDC)(SURMOF-2). A layer-by …

Raman Spectroscopy, Group Theory, and Computational Chemistry: A Physical Chemistry Laboratory Experiment on para-Difluorobenzene

TD Varberg - Journal of Chemical Education, 2022 - ACS Publications
An experiment for the undergraduate physical chemistry laboratory is described in which the
Raman spectrum of liquid para-difluorobenzene is recorded and assigned. A density …

An Upper Level Laboratory Exercise to Explore Computational Predictions of Regiochemistry in Electrophilic Aromatic Substitution

W Adams, MD Sonntag - Journal of Chemical Education, 2022 - ACS Publications
Electrophilic aromatic substitution (EAS) represents an important class of reactions taught in
the undergraduate organic chemistry curriculum. The EAS reaction of benzene and its …

Integrating Computational Chemistry into Secondary School Lessons

J Hrubeš, A Jaroš, T Nemirovich… - Journal of Chemical …, 2024 - ACS Publications
In an age dominated by digital technologies, instilling digital literacy within educational
curricula is imperative. This study explores the innovative integration of computational …

Quantum chemical exercise linking computational chemistry to general chemistry topics

S Simpson, A Evanoski-Cole, K Gast… - Chemistry Teacher …, 2021 - degruyter.com
Students in a second semester general chemistry course used quantum chemical
calculations to investigate and reinforce general chemistry concepts. Students explored the …