TD-DFT+ TB: An Efficient and Fast Approach for Quantum Plasmonic Excitations
N Asadi-Aghbolaghi, R Rüger, Z Jamshidi, L Visscher
Journal of Physical Chemistry C,




Theoretical simulation of surface‐enhanced resonance Raman spectroscopy of cytosine and its tautomers
R Sharafdini, M Mohammadpour, S Ramazani, Z Jamshidi
Journal of Raman Spectroscopy 51 (1), 55-65




Charge-transfer surface-enhanced resonance Raman spectra of benzene-like derivative compounds under the effect of an external electric field 

S Ashtari-Jafari, MH Khodabandeh, Z Jamshidi

Physical Chemistry Chemical Physics 21 (43), 23996-24006



Heterobimetallic PtII‐AuI Complexes Comprising Unsymmetrical 1,1‐Bis(diphenylphosphanyl)methane Bridges: Synthesis, Photophysical, and Cytotoxic Studies
HR Shahsavari, N Giménez, E Lalinde, MT Moreno, M Fereidoonnezhad, RB Aghakhanpour, M Khatami, F Kalantari, Z Jamshidi, M Mohammadpour
European Journal of Inorganic Chemistry 2019 (10), 1360-1373


Influence of Scalar-Relativistic and Spin–Orbit Terms on the Plasmonic Properties of Pure and Silver-Doped Gold Chains

MH Khodabandeh, N Asadi-Aghbolaghi, Z Jamshidi

Journal of Physical Chemistry C 123 (14), 9331-9342


Structures of Cun+ (n = 3–10) Clusters Obtained by Infrared Action Spectroscopy

OV Lushchikova, DMM Huitema, P López-Tarifa, L Visscher, Z Jamshidi, J. Bakker

Journal of physical chemistry letters 10 (9), 2151-2155




Theoretical investigation of the weak interactions of rare gas atoms with silver clusters by resonance Raman spectroscopy modeling

S Yasrebi, Z Jamshidi

International Journal of Quantum Chemistry 117 (15), e25389


Elucidation of charge-transfer SERS selection rules by considering the excited state properties and the role of electrode potential

Mozhdeh Mohammadpour, Mohammad Hassan Khodabandeh, Lucas Visscher and Zahra Jamshidi*

Physical Chemistry Chemical Physics 19 (11), 7833-7843



Effect of Chemical Nature of the Surface on the Mechanism and Selection Rules of Charge-Transfer Surface-Enhanced Raman Scattering

Mozhdeh Mohammadpour and Zahra Jamshidi*

The Journal of Physical Chemistry C 121 (5), 2858-2871



The S···P noncovalent interaction: diverse chalcogen bonds

Abedien Zabardasti, Hossein Afrouzi, Ali Kakanejadifard and Zahra Jamshidi

Journal of Sulfur Chemistry, 1-15




Comparative assessment of density functional methods for evaluating essential parameters to simulate SERS spectra within the excited state energy gradient approximation

Mozhdeh Mohammadpour and Zahra Jamshidi

The Journal of chemical physics 144 (19), 194302



Surface Charge-Transfer Doping of Graphene Nanoflakes Containing Double-Vacancy (5-8-5) and Stone Wales (55-77) Defects through Molecular Adsorption

Mehdi Shakourian-Fard*, Zahra Jamshidi* and Ganesh Kamath

ChemPhysChem 17 (20), 3289-3299



Water Dissociation upon Adsorption onto Free Iron Clusters Is Size Dependent

Denis M. Kiawi,  Valeriy Chernyy, Jos Oomens, Wybren Jan Buma,  Zahra Jamshidi, Lucas Visscher, L. B. F. M. Waters and Joost M. Bakker

The journal of physical chemistry letters 7 (13), 2381-2387




Water Adsorption of Free Cobalt Cluster Cations

Denis M Kiawi, Joost M Bakker, Jos Oomens, Wybren Jan Buma, Zahra Jamshidi, Lucas Visscher, LBFM Waters

The Journal of Physical Chemistry A 119 (44), 10828–10837



Investigation of the Electronic Excited States of Small Gold Clusters in Rare Gas Matrices: Spin–Orbit Time-Dependent Density Functional Theory Calculation

Zahra Jamshidi, Elham Kaveei, and Mozhdeh Mohammadpour

The Journal of Physical Chemistry A 119 (32), 8579–8587



Meta-Hybrid Density Functional Theory Study of Adsorption of Imidazolium-and Ammonium-Based Ionic Liquids on Graphene Sheet

M Shakourian-Fard, Z Jamshidi, A Bayat, G Kamath

The Journal of Physical Chemistry C 119 (13), 7095-7108



Determination of nanoparticles using UV-Vis spectra

S Behzadi, F Ghasemi, M Ghalkhani, AA Ashkarran, SM Akbari

Nanoscale 7 (12), 5134-5139





Interactions of small gold clusters, Au n (n= 1–3), with graphyne: Theoretical investigation

E Azizi, ZA Tehrani, Z Jamshidi

Journal of Molecular Graphics and Modelling 54, 80-89



Trends in Physisorption of Ionic Liquids on Boron-Nitride Sheets

M Shakourian-Fard, G Kamath, Z Jamshidi

The Journal of Physical Chemistry C 118 (45), 26003-26016



Potential energy curves for the ground and low-lying excited states of CuAg

D Alizadeh, Z Jamshidi*, A Shayesteh

The Journal of Chemical Physics 141 (15), 154301



Watson–Crick versus imidazopyridopyrimidine base pairs: theoretical study on differences in stability and hydrogen bonding strength

ZA Tehrani, Z Jamshidi

Structural Chemistry 25 (4), 1271-1280

Cyclometalated heteronuclear Pt/Ag and Pt/Tl complexes: a structural and photophysical study

S Jamali, R Ghazfar, E Lalinde, Z Jamshidi, H Samouei, HR Shahsavari, ...

Dalton Transactions 43 (3), 1105-1116




Do coinage metal anions interact with substituted benzene derivatives?

ZA Tehrani, Z Jamshidi*, H Farhangian

Journal of Molecular Modeling 19 (11), 4763-4772



Structural and electronic properties of alkyl-trifluoroborate based ionic liquids: A theoretical study

M Shakourian-Fard, Z Jamshidi, A Bayat, A Fattahi

Journal of Fluorine Chemistry 153, 96-100.



A Highly Efficient Luminescent Pt2Tl2 Chain with a Short TlI–TlI Interaction

S Jamali, MM Ashtiani, Z Jamshidi, E Lalinde, MT Moreno, H Samouei, ...

Inorganic Chemistry 52 (19), 10729-10731



Nature of closed‐and open‐shell interactions between noble metals and rare gas atoms

Z Jamshidi*, K Eskandari, SM Azami

International Journal of Quantum Chemistry 113 (16), 1981-1991



Glucose interaction with Au, Ag, and Cu clusters: Theoretical investigation

Z Jamshidi*, H Farhangian, ZA Tehrani

International Journal of Quantum Chemistry 113 (8), 1062-1070.



Theoretical study of molecular interactions of sulfur ylide with HF, HCN, and HN3

A Zabaradsti, A Kakanejadifard, M Ghasemian, Z Jamshidi

Structural Chemistry 24 (1), 271-277.

Spin–orbit and relativistic all-electron potential energy curves for the ground and low-lying excited states of AgAu

D Alizadeh, Z Jamshidi,* A Shayesteh

Physical Chemistry Chemical Physics 15 (42), 18678-18687.





Binding of Noble Metal Clusters with Rare Gas Atoms: Theoretical Investigation

Z Jamshidi*,  MF Far, A Maghari

The Journal of Physical Chemistry A 116 (51), 12510-12517.



Can anion interaction accelerate transformation of cytosine tautomers? Detailed view form QTAIM analysis

MJ Javan, ZA Tehrani, A Fattahi, Z Jamshidi

Structural Chemistry 23 (6), 1843-1855.

Interactions of Glutathione Tripeptide with Gold Cluster: Influence of Intramolecular Hydrogen Bond on Complexation Behavior

Z Aliakbar Tehrani, Z Jamshidi*, M Jebeli Javan, A Fattahi

The Journal of Physical Chemistry A 116 (17), 4338-4347.



Interaction of cations with 2′‐deoxythymidine nucleoside and analysis of the nature and strength of cation bonds

M Shakourian‐Fard, A Fattahi, Z Jamshidi

Journal of Physical Organic Chemistry 25 (2), 153.



Interactions of coinage metal clusters with histidine and their effects on histidine acidity; theoretical investigation

MJ Javan, Z Jamshidi*, ZA Tehrani, A Fattahi

Organic & biomolecular chemistry 10 (47), 9373-9382.




Synthesis, structure and photophysical properties of binuclear methylplatinum complexes containing cyclometalating 2-phenylpyridine or benzo {h} quinoline ligands: a comparison of intramolecular Pt–Pt and π–π interactions

S Jamali, R Czerwieniec, R Kia, Z Jamshidi, M Zabel

Dalton Transactions 40 (36), 9123-9130.




Nature and strength of M− S Bonds (M= Au, Ag, and Cu) in binary alloy gold clusters

AH Pakiari, Z Jamshidi

The Journal of Physical Chemistry A 114 (34), 9212-9221.




Interaction of coinage metal clusters with chalcogen dihydrides

AH Pakiari, Z Jamshidi

The Journal of Physical Chemistry A 112 (34), 7969-7975.




Electron affinities of heavier phosphoryl and thiophosphoryl halides APX3 (A= O, S and X= Br, I)

T Zeng, Z Jamshidi, H Mori, E Miyoshi, M Klobukowski

Journal of Computational Chemistry 28 (12), 2027-2033.



Interaction of amino acids with gold and silver clusters

AH Pakiari, Z Jamshidi

The Journal of Physical Chemistry A 111 (20), 4391-4396.



Intra-molecular dihydrogen bond in the amino acid

AH Pakiari, Z Jamshidi

Journal of Molecular Structure: THEOCHEM 685 (1), 155-161