Subjects -> CHEMISTRY (Total: 928 journals)
    - ANALYTICAL CHEMISTRY (59 journals)
    - CHEMISTRY (661 journals)
    - CRYSTALLOGRAPHY (23 journals)
    - ELECTROCHEMISTRY (28 journals)
    - INORGANIC CHEMISTRY (45 journals)
    - ORGANIC CHEMISTRY (47 journals)
    - PHYSICAL CHEMISTRY (65 journals)

CHEMISTRY (661 journals)                  1 2 3 4 | Last

Showing 1 - 200 of 735 Journals sorted alphabetically
Accounts of Materials Research     Hybrid Journal  
Accreditation and Quality Assurance: Journal for Quality, Comparability and Reliability in Chemical Measurement     Hybrid Journal   (Followers: 30)
ACS Applied Polymer Materials     Hybrid Journal   (Followers: 8)
ACS Catalysis     Hybrid Journal   (Followers: 52)
ACS Chemical Neuroscience     Hybrid Journal   (Followers: 23)
ACS Combinatorial Science     Hybrid Journal   (Followers: 21)
ACS Environmental Au     Open Access   (Followers: 9)
ACS Macro Letters     Hybrid Journal   (Followers: 25)
ACS Materials Letters     Open Access   (Followers: 2)
ACS Medicinal Chemistry Letters     Hybrid Journal   (Followers: 42)
ACS Nano     Hybrid Journal   (Followers: 182)
ACS Photonics     Hybrid Journal   (Followers: 14)
ACS Symposium Series     Full-text available via subscription   (Followers: 3)
ACS Synthetic Biology     Hybrid Journal   (Followers: 30)
Acta Chemica Malaysia     Open Access  
Acta Chimica Slovaca     Open Access   (Followers: 2)
Acta Chimica Slovenica     Open Access   (Followers: 2)
Acta Chromatographica     Full-text available via subscription   (Followers: 7)
Acta Metallurgica Sinica (English Letters)     Hybrid Journal   (Followers: 8)
Acta Scientifica Naturalis     Open Access   (Followers: 2)
adhäsion KLEBEN & DICHTEN     Hybrid Journal   (Followers: 7)
Adhesion Adhesives & Sealants     Hybrid Journal   (Followers: 10)
Adsorption Science & Technology     Open Access   (Followers: 7)
Advanced Electronic Materials     Hybrid Journal   (Followers: 7)
Advanced Functional Materials     Hybrid Journal   (Followers: 71)
Advanced Journal of Chemistry, Section A     Open Access   (Followers: 3)
Advanced Journal of Chemistry, Section B     Open Access   (Followers: 1)
Advanced Science Focus     Free   (Followers: 6)
Advanced Theory and Simulations     Hybrid Journal   (Followers: 2)
Advanced Therapeutics     Hybrid Journal   (Followers: 1)
Advances in Chemical Engineering and Science     Open Access   (Followers: 109)
Advances in Chemical Science     Open Access   (Followers: 51)
Advances in Chemistry     Open Access   (Followers: 34)
Advances in Colloid and Interface Science     Full-text available via subscription   (Followers: 15)
Advances in Environmental Chemistry     Open Access   (Followers: 11)
Advances in Enzyme Research     Open Access   (Followers: 10)
Advances in Heterocyclic Chemistry     Full-text available via subscription   (Followers: 8)
Advances in Materials Physics and Chemistry     Open Access   (Followers: 33)
Advances in Nanoparticles     Open Access   (Followers: 17)
Advances in Organometallic Chemistry     Full-text available via subscription   (Followers: 18)
Advances in Polymer Science     Hybrid Journal   (Followers: 51)
Advances in Protein Chemistry and Structural Biology     Full-text available via subscription   (Followers: 18)
Advances in Quantum Chemistry     Full-text available via subscription   (Followers: 6)
Advances in Sample Preparation     Open Access   (Followers: 5)
Advances in Science and Technology     Full-text available via subscription   (Followers: 16)
Aerosol Science and Engineering     Hybrid Journal  
African Journal of Chemical Education     Open Access   (Followers: 5)
African Journal of Pure and Applied Chemistry     Open Access   (Followers: 6)
Aggregate     Open Access   (Followers: 2)
Agrokémia és Talajtan     Full-text available via subscription   (Followers: 2)
Al-Kimia : Jurnal Penelitian Sains Kimia     Open Access  
Alchemy : Journal of Chemistry     Open Access   (Followers: 4)
Alchemy : Jurnal Penelitian Kimia     Open Access  
Alotrop     Open Access  
AMB Express     Open Access   (Followers: 1)
Ambix     Hybrid Journal   (Followers: 3)
American Journal of Biochemistry and Biotechnology     Open Access   (Followers: 43)
American Journal of Biochemistry and Molecular Biology     Open Access   (Followers: 19)
American Journal of Chemistry     Open Access   (Followers: 37)
American Journal of Plant Physiology     Open Access   (Followers: 9)
Analyst     Hybrid Journal   (Followers: 35)
Analytical Science Advances     Open Access   (Followers: 1)
Angewandte Chemie     Hybrid Journal   (Followers: 152)
Angewandte Chemie International Edition     Hybrid Journal   (Followers: 229)
Annales Universitatis Mariae Curie-Sklodowska, sectio AA – Chemia     Open Access   (Followers: 1)
Annals of Clinical Chemistry and Laboratory Medicine     Open Access   (Followers: 6)
Annual Reports in Computational Chemistry     Full-text available via subscription   (Followers: 4)
Annual Reports Section A (Inorganic Chemistry)     Full-text available via subscription   (Followers: 5)
Annual Review of Chemical and Biomolecular Engineering     Full-text available via subscription   (Followers: 12)
Annual Review of Food Science and Technology     Full-text available via subscription   (Followers: 13)
Antiviral Chemistry and Chemotherapy     Open Access   (Followers: 1)
Applied Organometallic Chemistry     Hybrid Journal   (Followers: 7)
Applied Spectroscopy     Full-text available via subscription   (Followers: 24)
Applied Surface Science     Hybrid Journal   (Followers: 31)
Arabian Journal of Chemistry     Open Access   (Followers: 4)
ARKIVOC     Open Access   (Followers: 1)
Asian Journal of Applied Chemistry Research     Open Access   (Followers: 1)
Asian Journal of Biochemistry     Open Access   (Followers: 2)
Asian Journal of Chemical Sciences     Open Access  
Asian Journal of Chemistry and Pharmaceutical Sciences     Open Access  
Asian Journal of Physical and Chemical Sciences     Open Access   (Followers: 2)
Australian Journal of Chemistry     Hybrid Journal   (Followers: 7)
Autophagy     Hybrid Journal   (Followers: 7)
Biochemical Pharmacology     Hybrid Journal   (Followers: 11)
Biochemistry     Hybrid Journal   (Followers: 201)
Biochemistry Insights     Open Access   (Followers: 6)
Biochemistry Research International     Open Access   (Followers: 5)
BioChip Journal     Hybrid Journal  
Bioinorganic Chemistry and Applications     Open Access   (Followers: 5)
Biointerface Research in Applied Chemistry     Open Access  
Biointerphases     Open Access   (Followers: 1)
Biology, Medicine, & Natural Product Chemistry     Open Access   (Followers: 2)
Biomacromolecules     Hybrid Journal   (Followers: 23)
Biomass Conversion and Biorefinery     Partially Free   (Followers: 10)
Biomedical Chromatography     Hybrid Journal   (Followers: 6)
Biomolecular NMR Assignments     Hybrid Journal   (Followers: 3)
BioNanoScience     Partially Free   (Followers: 3)
Bioorganic & Medicinal Chemistry     Hybrid Journal   (Followers: 90)
Bioorganic & Medicinal Chemistry Letters     Hybrid Journal   (Followers: 66)
Bioorganic Chemistry     Hybrid Journal   (Followers: 9)
Biopolymers     Hybrid Journal   (Followers: 15)
Biosensors     Open Access   (Followers: 3)
Biotechnic and Histochemistry     Hybrid Journal   (Followers: 3)
Bitácora Digital     Open Access  
Boletin de la Sociedad Chilena de Quimica     Open Access  
Bulletin of Institute of Chemistry and Chemical Technology, Mongolian Academy of Sciences     Open Access  
Bulletin of the Chemical Society of Ethiopia     Open Access   (Followers: 1)
Bulletin of the Chemical Society of Japan     Full-text available via subscription   (Followers: 24)
Bulletin of the Korean Chemical Society     Hybrid Journal   (Followers: 1)
C - Journal of Carbon Research     Open Access   (Followers: 5)
Cakra Kimia (Indonesian E-Journal of Applied Chemistry)     Open Access  
Canadian Association of Radiologists Journal     Full-text available via subscription   (Followers: 1)
Canadian Journal of Chemistry     Hybrid Journal   (Followers: 12)
Canadian Mineralogist     Full-text available via subscription   (Followers: 5)
Carbohydrate Polymer Technologies and Applications     Open Access  
Carbohydrate Polymers     Hybrid Journal   (Followers: 9)
Carbohydrate Research     Hybrid Journal   (Followers: 24)
Carbon     Hybrid Journal   (Followers: 65)
Carbon Capture Science & Technology     Open Access  
Carbon Trends     Open Access   (Followers: 3)
Catalysis Reviews: Science and Engineering     Hybrid Journal   (Followers: 9)
Catalysis Science and Technology     Hybrid Journal   (Followers: 9)
Catalysis Surveys from Asia     Hybrid Journal   (Followers: 4)
Catalysts     Open Access   (Followers: 11)
Cell Reports Physical Science     Open Access  
Cellulose     Hybrid Journal   (Followers: 7)
Cereal Chemistry     Full-text available via subscription   (Followers: 4)
Chem     Hybrid Journal  
Chem Catalysis     Hybrid Journal  
ChemBioEng Reviews     Full-text available via subscription   (Followers: 3)
ChemCatChem     Hybrid Journal   (Followers: 8)
Chemical and Engineering News     Free   (Followers: 22)
Chemical Bulletin of Kazakh National University     Open Access  
Chemical Communications     Hybrid Journal   (Followers: 81)
Chemical Engineering Research and Design     Hybrid Journal   (Followers: 26)
Chemical Physics Impact     Full-text available via subscription  
Chemical Research in Chinese Universities     Hybrid Journal   (Followers: 4)
Chemical Research in Toxicology     Hybrid Journal   (Followers: 22)
Chemical Reviews     Hybrid Journal   (Followers: 169)
Chemical Science     Open Access   (Followers: 39)
Chemical Science International Journal     Open Access  
Chemical Technology     Open Access   (Followers: 75)
Chemical Thermodynamics and Thermal Analysis     Open Access   (Followers: 2)
Chemical Vapor Deposition     Hybrid Journal   (Followers: 4)
Chemie in Unserer Zeit     Hybrid Journal   (Followers: 54)
Chemie-Ingenieur-Technik (Cit)     Hybrid Journal   (Followers: 22)
ChemInform     Hybrid Journal   (Followers: 5)
Chemistry     Open Access  
Chemistry & Biodiversity     Hybrid Journal   (Followers: 7)
Chemistry & Industry     Full-text available via subscription   (Followers: 6)
Chemistry - A European Journal     Hybrid Journal   (Followers: 121)
Chemistry - An Asian Journal     Hybrid Journal   (Followers: 19)
Chemistry Africa : A Journal of the Tunisian Chemical Society     Hybrid Journal  
Chemistry and Materials Research     Open Access   (Followers: 18)
Chemistry Central Journal     Open Access   (Followers: 4)
Chemistry Education Research and Practice     Free   (Followers: 6)
Chemistry Education Review     Open Access   (Followers: 1)
Chemistry in Education     Open Access   (Followers: 3)
Chemistry Letters     Full-text available via subscription   (Followers: 44)
Chemistry of Heterocyclic Compounds     Hybrid Journal   (Followers: 4)
Chemistry of Materials     Hybrid Journal   (Followers: 162)
Chemistry of Natural Compounds     Hybrid Journal   (Followers: 10)
Chemistry World     Hybrid Journal   (Followers: 20)
Chemistry-Didactics-Ecology-Metrology     Open Access  
ChemistryOpen     Open Access   (Followers: 1)
ChemistrySelect     Hybrid Journal  
Chemistry–Methods     Open Access   (Followers: 1)
Chemkon - Chemie Konkret, Forum Fuer Unterricht Und Didaktik     Hybrid Journal  
ChemNanoMat     Hybrid Journal   (Followers: 1)
Chemoecology     Hybrid Journal   (Followers: 2)
Chemometrics and Intelligent Laboratory Systems     Hybrid Journal   (Followers: 13)
Chemosensors     Open Access   (Followers: 1)
ChemPhotoChem     Hybrid Journal  
ChemPhysChem     Hybrid Journal   (Followers: 12)
ChemPhysMater     Full-text available via subscription  
ChemPlusChem     Hybrid Journal   (Followers: 2)
Chempublish Journal     Open Access  
ChemSystemsChem     Hybrid Journal   (Followers: 1)
ChemTexts     Hybrid Journal   (Followers: 1)
CHIMIA International Journal for Chemistry     Open Access   (Followers: 2)
Chinese Journal of Chemistry     Hybrid Journal   (Followers: 6)
Chinese Journal of Polymer Science     Hybrid Journal   (Followers: 9)
Chromatographia     Hybrid Journal   (Followers: 22)
Chromatography     Open Access   (Followers: 2)
Chromatography Research International     Open Access   (Followers: 4)
Ciencia     Open Access  
Clay Minerals     Hybrid Journal   (Followers: 8)
Cogent Chemistry     Open Access   (Followers: 3)
Colloid and Interface Science Communications     Open Access  
Colloid and Polymer Science     Hybrid Journal   (Followers: 6)
Colloids and Interfaces     Open Access  
Colloids and Surfaces B: Biointerfaces     Hybrid Journal   (Followers: 8)
Combinatorial Chemistry & High Throughput Screening     Hybrid Journal   (Followers: 2)
Combustion Science and Technology     Hybrid Journal   (Followers: 26)
Comments on Inorganic Chemistry: A Journal of Critical Discussion of the Current Literature     Hybrid Journal   (Followers: 1)
Communications Chemistry     Open Access   (Followers: 2)
Communications Materials     Open Access  
Composite Interfaces     Hybrid Journal   (Followers: 6)
Comptes Rendus : Chimie     Open Access  
Comptes Rendus : Physique     Open Access   (Followers: 2)

        1 2 3 4 | Last

Similar Journals
Journal Cover
Computational and Theoretical Chemistry
Journal Prestige (SJR): 0.506
Citation Impact (citeScore): 1
Number of Followers: 11  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 2210-271X - ISSN (Online) 2210-271X
Published by Elsevier Homepage  [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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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)

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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)

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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’’

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      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

    • Free pre-print version: Loading...

      Abstract: Publication date: Available online 24 March 2022Source: Computational and Theoretical ChemistryAuthor(s): Hongqing Feng, Ning Gao, Zhirong Nan, Chaohe Yang
       
 
JournalTOCs
School of Mathematical and Computer Sciences
Heriot-Watt University
Edinburgh, EH14 4AS, UK
Email: journaltocs@hw.ac.uk
Tel: +00 44 (0)131 4513762
 


Your IP address: 3.230.142.168
 
Home (Search)
API
About JournalTOCs
News (blog, publications)
JournalTOCs on Twitter   JournalTOCs on Facebook

JournalTOCs © 2009-