International Journal of New Chemistry

Subjects = Computational Chemistry

Number of Articles: 33

Algorithmic Approaches in Molecular Modeling: A Computer Engineering Perspective

Volume 12, Issue 5, Spring 2025, Pages 995-1012

https://doi.org/10.22034/ijnc.2025.722763

Ali Maleki

Structural and Chemical Study of the Effect of Doping the Pyridine Ring on the Structure of Boron-carbon-nitrogen (BCN) Nanotubes in two Configurations: Armchair (3,3) and Zigzag (6,0)

Volume 12, Issue 3, Winter 2025, Pages 411-424

https://doi.org/10.22034/ijnc.2025.718946

Kianoosh Sakinezhad, Halimeh Rajabzadeh, Zhila Safari

Multiple heteroatom additions effect on the empirical rule for organic corrosion inhibitors with nitrogen, oxygen, and sulfur atoms, a DFT approach.

Volume 12, Issue 4, Winter 2025, Pages 501-518

https://doi.org/10.22034/ijnc.2023.1995885.1344

Valentine Osi, Kingsley John Orie, Keerabana Sorbari

Interaction of Amantadine with Doped Boron Nitride Conical Nanostructures: Impact of Doping on Adsorption Properties and Sensing Potential

Volume 12, Issue 4, Winter 2025, Pages 738-753

https://doi.org/10.22034/ijnc.2025.719634

Ozra Gholipour, Ali Hassanzadeh, Shima Mohammad-Alizadeh, Mohammad Hossein Razeghi

Machine Learning Approaches in Predicting Chemical Reactions: A Comprehensive Review

Volume 12, Issue 4, Winter 2025, Pages 874-889

https://doi.org/10.22034/ijnc.2025.721979

Hossein Tarahomi Ardakani, Hamid Reza Hanif, Mohsen Katebi Jahromi

A DFT Outlook on Bupropion Adsorption on the Surface of C8B6N6 Nanocluster

Volume 12, Issue 4, Winter 2025, Pages 903-921

https://doi.org/10.22034/ijnc.2025.722554

Mohammad Hossein Razeghi, Ozra Gholipour, simin Arabi, Ebrahim Nemati-Kande, Jaber Jahanbin Sardroodi

Fullerene (C20) as a Sensor and Adsorbent for Aflatoxin M1: DFT Studies

Volume 12, Issue 2, Winter 2025, Pages 139-149

https://doi.org/10.22034/ijnc.2024.715907

Nastaran Khalaj Zeighami, Dorna Abdolkhani

Fullerene (C24) as a Nano-carrier, Adsorbent, and Sensor for the Drug Delivery, Removal, and Detection of Fosfomycin: DFT Studies

Volume 12, Issue 2, Winter 2025, Pages 159-165

https://doi.org/10.22034/ijnc.2024.715922

Somayeh Sattari alamdar, Anita Azimian

Electrochemical Sensing Performance of Chromenes Synthesized Using a ZIF-8 Catalyst for Potassium (I) Detection: A DFT Study

Volume 12, Issue 2, Winter 2025, Pages 180-192

https://doi.org/10.22034/ijnc.2024.2042882.1416

Jamshid Najafpour, Ashraf Sadat Shahvelayati, Shabnam Alibakhshi, Shabnam Sheshmani, Leila Hajiaghababaei

Fullerene as an Electrochemical Sensor for the Detection of Perphenazine: DFT Studies

Volume 12, Issue 1, Winter 2025, Pages 1-11

https://doi.org/10.22034/ijnc.2024.715103

Pedram Niknam Rad, Mohammad Mahboubi-Rabbani, Fatemeh Abbasi Barazi, Azar Mohasseb

B12N12 Nanocluster as a Sensor for Flurazepam: A DFT Study

Volume 12, Issue 1, Winter 2025, Pages 12-22

https://doi.org/10.22034/ijnc.2024.715156

AmirMahdi Tavassoli, Pouran Pourhakkak, Asadolah Amanolahi, Pouya Amanolahi

Molecular docking studies on some derivatives of zanthone as potential anticancer agents

Volume 11, Issue 4, Winter 2024, Pages 337-349

https://doi.org/10.22034/ijnc.2023.2003521.1340

Shabnam Shamaei, Zahra Akbari

Fullerene (C20) as a Nanocarrier for the Drug delivery of Dacarbazine: DFT Studies

Volume 11, Issue 4, Winter 2024, Pages 414-423

https://doi.org/10.22034/ijnc.2024.712462

Sara Kasiri

Boron Nitride Nanocluster (B12N12) Interaction with Nimorazole: A Comprehensive Theoretical Investigation

Volume 11, Issue 4, Winter 2024, Pages 424-442

https://doi.org/10.22034/ijnc.2024.713325

Pedram Niknam Rad, Fatemeh Ashtari Mahini

Unraveling the Ozonolysis Mechanism of Terpinolene: Insights from DFT Studies

Volume 11, Issue 4, Winter 2024, Pages 443-456

https://doi.org/10.22034/ijnc.2024.713327

Ali Azimi, Marjan Jebeli Javan, Shahin Ahmadi, Morteza Rouhani, Zohreh Mirjafary

Molecular Dynamics Simulation and Adsorption Study of Different Anticoagulants on Fullerene

Volume 11, Issue 4, Winter 2024, Pages 469-488

https://doi.org/10.22034/ijnc.2024.720190

Pouran Pourhakkak, Mehdi Yarahmadi, Elaheh Molaakbari, Mohammadreza Aallaei, Alireza Alipour, Azin Barati Mahallati

Investigating the Capabilities of Pristine and Magnesium-Doped Beryllium Oxide Nanoclusters (Be12O12 and MgBe11O12) as Sensors and Adsorbents for Propylparaben Detection and Removal Using the DFT Approach

Volume 11, Issue 4, Winter 2024, Pages 523-542

https://doi.org/10.22034/ijnc.2024.722553

Mohammad Hossein Razeghi, Mina Hadidi, simin Arabi, Ebrahim Nemati-Kande, Jaber Jahanbin Sardroodi

DFT Studies on 10 Chromenes Derivatives Performance as Sensing Materials for Electrochemical Detection of Lithium (I)

Volume 11, Issue 3, Winter 2024, Pages 204-215

https://doi.org/10.22034/ijnc.2023.709314

Bahram Hassani, Maryam Karimian, Nazila Ghoreishi Amin

Desipramine Interaction with Fullerene (C20): DFT Studies

Volume 11, Issue 3, Winter 2024, Pages 216-225

https://doi.org/10.22034/ijnc.2024.710212

Samaneh Tayebi-Moghaddam, Pedram Niknam Rad, Mohammad Kohansal

Fullerene (C24) as a Potential Sensor for the Detection of Acrylamide: A DFT Study

Volume 11, Issue 2, Winter 2024, Pages 82-89

https://doi.org/10.22034/ijnc.2023.709090

Samaneh Tayebi-Moghaddam, Mana Aliakbari, Kiana Tayeboun

A quantum assessment of the interaction between Si12C12, BSi11C12, BSi12C11, NSi11C12 and NSi12C11 nanocages with Glycine amino acid: A DFT, TD-DFT and AIM study

Volume 11, Issue 1, Autumn 2023, Pages 15-33

https://doi.org/10.22034/ijnc.2023.2010699.1358

Mahdi Rezaei Sameti, M. Barandisheh Naghibi

Study the efficiency of three organic pigments based on tri-azine with applicability in solar cells in order to achieve clean and renewable solar energy

Volume 10, Issue 4, Autumn 2023, Pages 268-287

https://doi.org/10.22034/ijnc.2023.1988848.1325

Robabeh Mousavi, Amirnaser Shamkhali, Mohammadreza Zammanlo, Rahmat Imani

Carbon Nanocone as a Potential Adsorbent and Sensor for the Removal and Detection of Ciprofloxacin: DFT Studies

Volume 10, Issue 4, Autumn 2023, Pages 288-298

https://doi.org/10.22034/ijnc.2023.706140

Saeid Abrahi Vahed, Fatemeh Hemmati Tirabadi

Aflatoxin M1 Interaction with B12N12 Nanocage: DFT Studies

Volume 10, Issue 4, Autumn 2023, Pages 299-316

https://doi.org/10.22034/ijnc.2023.713326

Fatemeh Ashtari Mahini, Pedram Niknam Rad

Drug Properties, Chemical Reactivity and Docking Binding Energy of Cinnamon with Estrogen, Testosterone, Progesterone as Potential Drug: Theoretical Investigation

Volume 10, Issue 1, Winter 2023, Pages 17-26

https://doi.org/10.22034/ijnc.2023.1.5

Razieh Razavi

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International Journal of New Chemistry

Algorithmic Approaches in Molecular Modeling: A Computer Engineering Perspective

Structural and Chemical Study of the Effect of Doping the Pyridine Ring on the Structure of Boron-carbon-nitrogen (BCN) Nanotubes in two Configurations: Armchair (3,3) and Zigzag (6,0)

Multiple heteroatom additions effect on the empirical rule for organic corrosion inhibitors with nitrogen, oxygen, and sulfur atoms, a DFT approach.

Interaction of Amantadine with Doped Boron Nitride Conical Nanostructures: Impact of Doping on Adsorption Properties and Sensing Potential

Machine Learning Approaches in Predicting Chemical Reactions: A Comprehensive Review

A DFT Outlook on Bupropion Adsorption on the Surface of C8B6N6 Nanocluster

Fullerene (C20) as a Sensor and Adsorbent for Aflatoxin M1: DFT Studies

Fullerene (C24) as a Nano-carrier, Adsorbent, and Sensor for the Drug Delivery, Removal, and Detection of Fosfomycin: DFT Studies

Electrochemical Sensing Performance of Chromenes Synthesized Using a ZIF-8 Catalyst for Potassium (I) Detection: A DFT Study

Fullerene as an Electrochemical Sensor for the Detection of Perphenazine: DFT Studies

B12N12 Nanocluster as a Sensor for Flurazepam: A DFT Study

Molecular docking studies on some derivatives of zanthone as potential anticancer agents

Fullerene (C20) as a Nanocarrier for the Drug delivery of Dacarbazine: DFT Studies

Boron Nitride Nanocluster (B12N12) Interaction with Nimorazole: A Comprehensive Theoretical Investigation

Unraveling the Ozonolysis Mechanism of Terpinolene: Insights from DFT Studies

Molecular Dynamics Simulation and Adsorption Study of Different Anticoagulants on Fullerene

Investigating the Capabilities of Pristine and Magnesium-Doped Beryllium Oxide Nanoclusters (Be12O12 and MgBe11O12) as Sensors and Adsorbents for Propylparaben Detection and Removal Using the DFT Approach

DFT Studies on 10 Chromenes Derivatives Performance as Sensing Materials for Electrochemical Detection of Lithium (I)

Desipramine Interaction with Fullerene (C20): DFT Studies

Fullerene (C24) as a Potential Sensor for the Detection of Acrylamide: A DFT Study

A quantum assessment of the interaction between Si12C12, BSi11C12, BSi12C11, NSi11C12 and NSi12C11 nanocages with Glycine amino acid: A DFT, TD-DFT and AIM study

Study the efficiency of three organic pigments based on tri-azine with applicability in solar cells in order to achieve clean and renewable solar energy

Carbon Nanocone as a Potential Adsorbent and Sensor for the Removal and Detection of Ciprofloxacin: DFT Studies

Aflatoxin M1 Interaction with B12N12 Nanocage: DFT Studies

Drug Properties, Chemical Reactivity and Docking Binding Energy of Cinnamon with Estrogen, Testosterone, Progesterone as Potential Drug: Theoretical Investigation

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