Sharif University of Technology
Chemistry Department
Computational Spectroscopy Lab

Computational Spectroscopy Lab

The Compuatational Chemistry Lab at Sharif University of Technology is a dynamic research environment.

about us

Recent Publications

Coupling Molecular Systems with Plasmonic Nanocavities: A Quantum Dynamics Approach

Plasmonic nanoparticles have the capacity to confine electromagnetic fields to the subwavelength regime... read more

How is the Observation of High-Order Overtones and Combinations Elucidated by the Charge-Transfer Mechanism in SERS?

The charge-transfer chemical mechanism is responsible for altering the molecular spectral pattern and... read more

First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles

From the first month of the COVID-19 pandemic, the potential antiviral properties of hydroxychloroquine (HCQ) and chloroquine (CQ) against SARS-CoV-2... read more

Dynamic Motions of Ligands around the Metal Centers Afford a Fidget Spinner-Type AIE Luminogen

A new type of aggregation-induced emission (AIE) luminogen containing a dimeric metal fragment and two or three phthalazine ligands is described... read more

Not Completely Innocent: How Argon Binding Perturbs Cationic Copper Clusters

Argon is often considered as an innocent probe that can be attached and detached to study the structure of a particular species... read more

Meet The Jamshidi Group

Dr. Fatemeh Khalili
Postdoc Researcher

Simulation of optical properties in quantum plasmonic nanocavities: Investigating interparticle coupling effects in silver nanoparticles.

Fatemeh Shamsali
Ph.D. Candidate

Study of Charge-Transfer Mechanism of Surface-Enhanced Resonance Raman Spectroscopy (SERRS) for Conjugated Cyclic Compounds Considering Herzberg-Teller Corrections

Kimia Kargar
Ph.D. Candidate

Quantum Dynamic Calculations of Plasmonic Nanocavity and Investigation  of the Strong Coupling with Molecular Electronic States

Elaheh Dehnari
Ph.D. Candidate

Factors Controlling the Kinetics of Electron - Transfer in Molecular Wires with Terminal Electroactive Groups: Experimental and Theoretical Investigation

Hossein Hadi
Ph.D. Candidate

Quantum Dynamic Calculations of Plasmonic Nanocavity and Investigation of the Strong Coupling with Molecular Electronic States

Nima Shams
Visiting Researcher

Project Title is here.

Faraz Alaghemand
Undergraduate Research Assistant

Nature of Plasmonic Excitations for Closely Spaced Graphene Dimers

Amirhosein Amini
Undergraduate Research Assistant

Investigation of Ag 104 Nano Rod as Quantum Antennas to Enhance the Pyrazine Molecule Absorption Spectra Using MCTDH
Method

Soheib
Shahmohammad Nezhad
M.Sc. Student

Calculation of Vibrational Spectrum for Linear Polyconjugate Compounds

Aydin Bagheri
Undergraduate Research Assistant

Calculation of Vibrational Spectrum for Linear Polyconjugate Compounds