JournalTOCs

Computational and Theoretical Chemistry
Journal Prestige (SJR): 0.506

Citation Impact (citeScore): 1
Number of Followers: 11

Hybrid journal (It can contain Open Access articles)
ISSN (Print) 2210-271X - ISSN (Online) 2210-271X
Published by Elsevier

[2906 journals]

Strategies toward the end-group modifications of indacenodithiophene based
non-fullerene small molecule acceptor to improve the efficiency of Organic
solar Cells; a DFT study
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  Abstract: Publication date: Available online 20 May 2022Source: Computational and Theoretical ChemistryAuthor(s): Mafia Rani, Javed Iqbal, Rana Farhat Mehmood, Ehsan Ullah Rashid, Misbah, Saima Rani, Muhammad Raheel, Rasheed Ahmad Khera
Theoretical discussion on the Hydrogen Bond Interactions between Acrylic
Acid dimer and dibutyl ether Monomer
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  Abstract: Publication date: Available online 20 May 2022Source: Computational and Theoretical ChemistryAuthor(s): S.P. Naganandhini, T. Sangeetha, R. Sahana, P. Mounica, G. Rajmohan, P. Dineshkumar, G. Arivazhagan
The catalytic mechanism of hydroformylation of 1-butene on
rhodium-coordinated organic linkers in MOFs: A computational study
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  Abstract: Publication date: Available online 18 May 2022Source: Computational and Theoretical ChemistryAuthor(s): Yifei Chen, Yuming Qi, Hao Gong
Chiral separation study of atenolol and carvedilol β-blocker drugs by
DFT calculations
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  Abstract: Publication date: Available online 16 May 2022Source: Computational and Theoretical ChemistryAuthor(s): Pollyanna P. Maia, Camila A. Nascimento, Camilla F. Silva, Clebio S. Nascimento Jr.
Bridging H2O and H2S homomeric clusters via H2O-H2S mixed clusters: Impact
of the changing ratio of H2O and H2S moieties
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  Abstract: Publication date: Available online 14 May 2022Source: Computational and Theoretical ChemistryAuthor(s): Monu, Binod Kumar Oram, Biman Bandyopadhyay
Betulinic acid and 3-o-acetyl-betulinic acid interactions with external
and internal surface of boron-nitride nanotubes: A DFT and MD
investigation
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  Abstract: Publication date: Available online 13 May 2022Source: Computational and Theoretical ChemistryAuthor(s): Mahdiye Poorsargol, Zahra Setayesh-Mehr
The small gas activities on different number of nitrogen atom doping to
Cobalt embedded graphene
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  Abstract: Publication date: Available online 10 May 2022Source: Computational and Theoretical ChemistryAuthor(s): H. Küçük
Origin of the unexpected attractive interactions between positive σ-holes
and positive π-lumps
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  Abstract: Publication date: July 2022Source: Computational and Theoretical Chemistry, Volume 1213Author(s): Yu Zhang, Weizhou Wang
Pyrolysis Mechanism of Tetrahydrotricyclopentadiene by ReaxFF Reactive
Molecular Dynamics Simulations
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  Abstract: Publication date: Available online 7 May 2022Source: Computational and Theoretical ChemistryAuthor(s): Yalan Liu, Zhihao Zhong, Shiqi Xu
Rate constant and mechanism of the OH-initiated degradation of
3-penten-2-one in the atmosphere
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  Abstract: Publication date: Available online 6 May 2022Source: Computational and Theoretical ChemistryAuthor(s): Benni Du, Weichao Zhang
Predicting the modulation of UV-vis absorption and emission of
mono-substituted pyrido[2,3,4-kl]acridines by electronic density
variations analysis
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  Abstract: Publication date: Available online 6 May 2022Source: Computational and Theoretical ChemistryAuthor(s): Martin Tiano, Chloé Courdurié, Pauline Colinet
Structural and spectroscopic study of neutral dioxides MO₂
(M=B, Al, Ga, In, Tl)
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  Abstract: Publication date: Available online 5 May 2022Source: Computational and Theoretical ChemistryAuthor(s): Neïla Terzi, Sana Hosni, Youssef Arfaoui
A Study on the Aromaticity and Main Conjugation Pathways of
Triphyrin(2.1.1) and its Heteroanalogues
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  Abstract: Publication date: Available online 4 May 2022Source: Computational and Theoretical ChemistryAuthor(s): Xingjia Gu, Satewaerdi Helili, Ablikim Kerim
Theoretical study of transition metal doped α-borophene nanosheet as
promising electrocatalyst for electrochemical reduction of N2
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  Abstract: Publication date: Available online 4 May 2022Source: Computational and Theoretical ChemistryAuthor(s): Chenyin Li, Xin Liu, Dandan Wu, Hong Xu, Guohong Fan
Reactive Molecular Dynamics and DFT Simulations of FTDO Explosive
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  Abstract: Publication date: Available online 30 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Rene F.B. Gonçalves, Aleksey Kuznetsov, Bruno T. Rocco, Jr. Leopoldo Rocco, José A.F.F. Rocco
A DFT approach towards therapeutic potential of phosphorene as a novel
carrier for the delivery of Felodipine (cardiovascular drug)
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  Abstract: Publication date: Available online 29 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Kinza Jaffar, Saima Riaz, Qaba Qusain Afzal, Mehvish Perveen, Muhammad Asif Tahir, Sidra Nazir, Javed Iqbal, Z.A. Alrowaili, H.H. Somaily, M.S. Al-Buriahi
Design organic material with acceptor-π-donor configuration for high
performance solar cells
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  Abstract: Publication date: Available online 29 April 2022Source: Computational and Theoretical ChemistryAuthor(s): JunRu Liu, Hadi jabbari, Mustafa M. Kadhim, Mohammad Javed Ansari, Abdol Ghaffar Ebadi
A theoretical investigation of the activation barriers for the N3-adenine
methylation by carcinogenic methane diazonium ion
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  Abstract: Publication date: Available online 29 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Maria V. Yermolina, Assma Ali, Alexa Cabrera, George A. Papadantonakis
Choice of Functional for Iron Porphirin Density Functional Theory Studies:
Geometry, Spin-State, and Binding Energy Analysis
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  Abstract: Publication date: Available online 28 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Sebastian Ovalle, Cecile Malardier-Jugroot
Bivariational Principle for an Antisymmetrized Product of Nonorthogonal
Geminals Appropriate for Strong Electron Correlation
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  Abstract: Publication date: Available online 27 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Paul A. Johnson, Paul W. Ayers, Stijn De Baerdemacker, Peter A. Limacher, Dimitri Van Neck
Two-dimension black arsenic-phosphorus as a promising NO sensor: A DFT
study
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  Abstract: Publication date: Available online 27 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Tengfei Wang, Xiaolei Li, Junkai Wang, Lu Li, Dong Li
∼ 15)+cluster&rft.title=Computational+and+Theoretical+Chemistry&rft.issn=2210-271X&rft.date=&rft.volume=">The structures and properties of Mo n (n=2 ∼ 15) cluster
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  Abstract: Publication date: Available online 27 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Yue-Hong Yin, Jing Chen
Molecular and electronic structure of substituted BODIPY dyes: Quantum
chemical study
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  Abstract: Publication date: June 2022Source: Computational and Theoretical Chemistry, Volume 1212Author(s): Artem Y. Shagurin, Alexander E. Pogonin, Maria A. Ivanova, Daria A. Postnikova, Yuriy S. Marfin
Theoretical study of heptadentate bispidine ligands for radiopharmaceutic
applications
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  Abstract: Publication date: June 2022Source: Computational and Theoretical Chemistry, Volume 1212Author(s): Attila Kovács
Rational design of different π-bridges and their theoretical impact on
indolo[3,2,1-jk]carbazole based dye-sensitized solar cells
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  Abstract: Publication date: Available online 25 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Khalida Abaid Samawi, Ekhlas Abd-Alkuder Salman, Belal Abd - Alsatar Alshekhly, Maadh Fawzi Nassar, Mostafa Yousefzadeh Borzehandani, G. Abdulkareem-Alsultan, Muhammad Alif Mohammad Latif, Emilia Abdulmalek
Superalkali X3O (X = Li, Na, K) doped B12N12 nano-cages as a new drug
delivery platform for chlormethine: A DFT approach
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  Abstract: Publication date: Available online 20 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Masoome Sheikhi, Sadegh Kaviani, Fatemeh Azarakhshi, Siyamak Shahab
Toxic hydrazoic acid vapor detection and adsorption by different
metal-decorated BN nanotubes: a first-principles study
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  Abstract: Publication date: Available online 20 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Saade Abdalkareem Jasim, Moaed E. Al-Gazally, Maria Jade Catalan Opulencia, Mustafa M. Kadhim, Ahmed B. Mahdi, Ali Thaeer Hammid, Abdol Ghaffar Ebadi
Laser cooling and electronic structure studies of BaI Molecule
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  Abstract: Publication date: Available online 18 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Ali Mostafa, Nayla El-Kork, Israa Zeid, Mahmoud Korek
Adsorption and Activation of CO2 on a Au19Pt Subnanometer Cluster in
Aqueous Environment
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  Abstract: Publication date: Available online 15 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Krishnakanta Mondal, Megha, Arup Banerjee, Alessandro Fortunelli
Theoretical insights into interaction energy, IR intensity and Raman
activity enhancements of H2O adsorbed on Mg containing Zn3O3 nanoclusters:
A computational study
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  Abstract: Publication date: Available online 15 April 2022Source: Computational and Theoretical ChemistryAuthor(s): N.V. Suresh Kumar, L. Srinivasa Rao
Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A
DFT, AIM and NCI analysis study with solvent effects
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  Abstract: Publication date: Available online 14 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Sibel Çelik, Emine Tanış
Reaction mechanism of the gas-phase pyrolysis of N – acetylthiourea and
N, N’–diacetylthiourea: a theoretical study based in density
functional theory
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  Abstract: Publication date: Available online 13 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Ivan Mendoza, José Luis Paz, Lenin A. González-Paz, Edgar A. Márquez, Joan Vera-Villalobos, José R. Mora, Ysaias J. Alvarado, Tania Cordova-Sintjago, Marcos A. Loroño G.
Structural Insights and Supramolecular Description of Gliclazide and its
Impurity F
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  Abstract: Publication date: Available online 12 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Marden O. Santos, Igor D. Borges, Lauriane G. Santin, Solemar S. Oliveira, Lucimar P. Rosseto, Loide O. Sallum, Ademir J. Camargo, James O. Fajemiroye, Pal Perjesi, Hamilton B. Napolitano
A ReaxFF MD based effect investigation of diamino curing agents in the
initial thermo-oxidative pyrolysis of epoxy resins
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  Abstract: Publication date: June 2022Source: Computational and Theoretical Chemistry, Volume 1212Author(s): Xuwei Huang, Jingrui Wang, Jian Wang, Haofei Xie, Qingmin Li
Atmospheric chemistry of sevoflurane radical: A degradation reaction
mechanism in the presence of NO from a theoretical perspective
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  Abstract: Publication date: Available online 10 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Hongjiang Ren, Gang Zhu, Jiangtao Li, Juxiang Yang
Insights into the C–H activation mechanism in the Rh(I)-Catalyzed
alkenylation of ketone with alkyne
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  Abstract: Publication date: Available online 9 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Ying-Ying Tian, Xiao-Xiao Hu, Sheng-Nan Liu, Jian-Biao Liu, De-Zhan Chen
Theoretical insight on dopamine, ascorbic acid and uric acid adsorption on
graphene as material for biosensors
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  Abstract: Publication date: Available online 8 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Ana Cecilia Rossi Fernández, Lorena Alejandra Meier, Norberto Jorge Castellani
Theoretical investigation of nano-adsorbents for removing antibiotics
oxacillin and ciprofloxacin: a semiempirical PM7 study
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  Abstract: Publication date: Available online 2 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Bing Hung Wu, Shu Chun Chi, Chia Ming Chang
Physical substance of recoil term in molecular dynamics
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  Abstract: Publication date: Available online 1 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Xin Sun
Interaction of Fluorouracil drug with boron nitride nanotube, Al doped
boron nitride nanotube and BC2N nanotube
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  Abstract: Publication date: Available online 1 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Mohsen Doust Mohammadi, Hewa Y. Abdullah, Vijayanand Kalamse, Ajay Chaudhari
Interaction between cis-2 bis(benzofuro)[60]fullerene derivative and gas
molecules of energetic materials (NO, NO2, N2, CO, CO2 and HCN): A DFT-D
study
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  Abstract: Publication date: June 2022Source: Computational and Theoretical Chemistry, Volume 1212Author(s): Rui Jia, Xiurong Yang, Hui Li, Bo Jin, Kangzhen Xu
Charge fluctuation of simple substances in 3-dimensional lattices
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  Abstract: Publication date: Available online 1 April 2022Source: Computational and Theoretical ChemistryAuthor(s): Yu-Tong Yang, Hong-Tao Xue, Fu-Ling Tang, Xiao-Jun Yao
“Influence of point defects on the hydrogen storage in nickel decorated
GeC and SnC nanotubes’’
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  Abstract: Publication date: Available online 31 March 2022Source: Computational and Theoretical ChemistryAuthor(s): H.O. Taha, M.A. Ramadan, A.M. El Mahdy
A Theoretical Study on the Mechanism and Kinetics of the Dimeric
TrimethylAluminum + O2 Reaction in the Gas Phase: A Potential
Chain-initiation in the Hypergolic Combustion of TMA in Air
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  Abstract: Publication date: Available online 28 March 2022Source: Computational and Theoretical ChemistryAuthor(s): Tien V. Pham, M.C. Lin
Effects of molecular structure and active sites of 2,5-DMF and 2-MF on
reaction characteristics during auto-ignition
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  Abstract: Publication date: Available online 24 March 2022Source: Computational and Theoretical ChemistryAuthor(s): Hongqing Feng, Ning Gao, Zhirong Nan, Chaohe Yang