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Maahury, Mirella Fonda
Chemistry Department Mathematics And Natural Science Faculty Pattimura University
Agriculture, Biological Sciences & Forestry Humanities Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Economics, Econometrics & Finance Education Energy Engineering Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Mathematics Mechanical Engineering Medicine & Pharmacology Public Health Social Sciences Other

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DFT Study of Leuco-Indigo and Indigo as Active Material in Dye-Sensitized Solar Cell Maahury, Mirella Fonda; Male, Yusthinus Thobias; Martoprawiro, Muhamad Abdulkadir
Molekul Vol 15, No 2 (2020)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (408.899 KB) | DOI: 10.20884/1.jm.2020.15.2.592

Abstract

Computational study of natural indigo has been carried out to get the optimized structure and electronic properties of two indigo at different pH. It has been found that indigo has the potential to be applied as active material in the dye-sensitized solar cell. Computational calculations are performed using Density Functional Theory (DFT) with B3LYP functional and 6-31G(d,p) for ground state geometry optimization and Time Dependent-Density Functional Theory (TD-DFT) for excited states single point calculation. All calculations are carried out in the gas phase. Geometry optimization results show that Indigo has a planar structure, whereas leuco-indigo structure is not planar. Leuco-indigo absorption wavelength is shorter than indigo. The density of HOMO and LUMO is spreading throughout the molecule. The density of electrons at LUMO extends to the anchoring group. Based on excitation energy, absorption wavelength, excitation composition, and HOMO-LUMO density, it can be concluded that indigo has the potential to be applied in dye-sensitized solar cell (DSSC)
Pelatihan Penggunaan Software Avogadro untuk Pemodelan Senyawa Hidrokarbon Sederhana kepada Siswa Kelas XI IPA SMA Negeri 5 Maluku Tengah Mirella Fonda Maahury; Mario Rowan Sohilait; Semuel Simra Pada
Jurnal Gema Ngabdi Vol. 3 No. 2 (2021): JURNAL GEMA NGABDI
Publisher : Universitas Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/jgn.v3i2.138

Abstract

Learning Hydrocarbon at the High School requires qualified teaching aids. The limitations of teaching aids make students' knowledge of the spatial structure (3 dimensions) of hydrocarbon compounds not following the content being studied so that they do not achieve the expected competence. In the end, this impacts the difficulty of understanding the same material at a higher level, high school. For this reason, the training on the use of the Avogadro software is expected to provide knowledge to students on how to operate the software, and students can do modeling for simple hydrocarbon compounds. In the end, the students understand how the three-dimensional structure of hydrocarbon compounds looks. We need the help of software that students can use in studying molecular structures, especially hydrocarbon compounds. In this service process, a training method is carried out using demonstrations of the operating steps of the Avogadro software and is followed by all training participants. The results obtained are that the participants (Science class students of SMA Negeri 5 Maluku Tengah) can perform modeling with Avogadro software, drawing 3-dimensional structures, optimizing geometry and determining structural parameters of simple hydrocarbon molecules.
Perhitungan komputasi potensi Lawsone dan turunannya sebagai material aktif pada sel surya tersensitisasi zat warna Mirella Fonda Maahury; Muhamad Abdulkadir Martoprawiro
JURNAL KIMIA MULAWARMAN Vol 17 No 1 (2019)
Publisher : Jurusan Kimia Fakultas Matematika dan Ilmu Pengetahuan Alam Universitas Mulawarman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30872/jkm.v17i1.846

Abstract

Lawsone is a dye which found in henna plant. Computational calculations have been done for the lawsone and its derivatives. This computational calculation aims to obtain a stable optimized structure and electronic properties to predict potency of lawsone as a photosensitizer in dye sensitizer solar cell. Computational calculation were using DFT for geometry optimization ground state and TDDFT for single point calculation excitation state. Both state for calculation using B3LYP functional and 6-311G(d,p) as basis set. The calculation in gas phase. Geometry optimization obtain lawsone structure is planar. The present of functional methoxy and hydroxy causing decresing and increasing of bond length. Based on electronic properties, such as excitation energy, maximum absorption wavelength and percentage excitation, L0 has better potential as active material in dye sensitized solar cell.
Molecular Structure And Electronic Properties Of Eugenol And Its Analogues Using Dft Mirella Fonda Maahury; Muhammad Abdulkadir Martoprawiro; Veliyana Londong Allo
JURNAL KIMIA MULAWARMAN Vol 19 No 2 (2022)
Publisher : Jurusan Kimia Fakultas Matematika dan Ilmu Pengetahuan Alam Universitas Mulawarman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30872/jkm.v19i2.1123

Abstract

Eugenol is the active molecule naturally found in clove oil. The calculations have been done for the eugenol and its derivatives computationally. This computational calculation aims to obtain a stable structure and electronic properties of eugenol, methyl eugenol, and acetyl eugenol. The computational calculation used DFT for geometry optimization in the gas phase using B3LYP functional and 6-31G(d) as the basis set. The optimized structure of eugenol and its derivatives is not planar. The presence of methoxy replacing hydroxy increases the bond length and decreases the bond angle and the dihedral. The electronic properties such as atomic charge and density of HOMO-LUMO show the difference between the three molecules.
PELATIHAN PENGGUNAAN PERANGKAT LUNAK AVOGADRO PADA SISWA SMA NEGERI 42 MALUKU TENGAH SECARA ONLINE Mirella Fonda Maahury; Mario R. Sohilait; Rahayu Rahayu
Jurnal Warta Desa (JWD) Vol. 4 No. 1 (2022): Jurnal Warta Desa (JWD)
Publisher : Lembaga Penelitian dan Pengabdian Masyarakat Universitas Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/jwd.v4i1.180

Abstract

Struktur molekul adalah salah satu materi di dalam pelajaran kimia yang sulit dipahami. Rendahnya pemahaman materi struktur molekul disebabkan kerumitan materi dan tidak tersedianya media pembelajaran. Media pembelajaran visual dapat dimanfaatkan untuk solusi permasalahan ini. Salat satu media pembelajaran visual yang dapat dimanfaatkan yaitu software Avogadro. Software ini masih jarang dimanfataakan sehingga perlu dilakukan Pelatihan penggunaan perangkat lunak Avogadro. Pelatihan ini diharapkan meningkatkan kemampuan para siswa dalam memahami struktur molekul organik sederhana dan mengoperasikan komputer. Pengabdian kepada masyarakat ini menggunakan metode pelatihan. Para siswa sebagai mitra diberikan modul, diajari langkah-langkah pengoperasian perangkat lunak Avogadro dan diminta untuk mengulangi proses yang telah dicontohkan. Hasil yang diperoleh adalah para siswa SMA Negeri 42 Maluku Tengah dapat memahami struktur molekul, dan melakukan pemodelan dengan perangkat lunak Avogadro. Hal ini ditandai dengan adanya peningkatan pemahaman struktur molekul sebesar 80% menjadi 95% dari peserta yang hadir. Peningkatan pengetahuan akan perangkat lunak, dari sebelum pelatihan yang hanya 5%, meningkat menjadi 90%.
PELATIHAN PEMBUATAN VIRGIN COCONUT OIL (VCO) PADA DESA OMA, PULAU HARUKU, MALUKU TENGAH Mirella Fonda Maahury; Catherina M. Bijang; A. Netty Siahaya; Nurani Hasanela; Mario Rowan Sohilait
Jurnal Warta Desa (JWD) Vol. 3 No. 2 (2021): Jurnal Warta Desa (JWD)
Publisher : Lembaga Penelitian dan Pengabdian Masyarakat Universitas Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (289.171 KB) | DOI: 10.29303/jwd.v3i2.142

Abstract

Virgin coconut oil (VCO) is one of the processed products from coconuts that has high economic value. This economic value is triggered by the benefits of VCO. The people of Oma Village are located on the coast of Haruku Island which is very overgrown with coconut plants. The abundance of coconut plants has not been maximally utilized by the Oma village community. This problem prompted training to make VCO for the Oma village community, Haruku Island. This community service is carried out based on counseling and training on making VCO to the Oma Village community. Counseling was carried out to convey about VCO, the benefits of VCO and how to make VCO. The training is carried out by demonstrating/demonstrating the procedure for making VCO and providing tools and materials to partners to be able to produce VCO independently. The results of VCO products from the Oma Village community are reported to the service team and used as an indicator of the success of the VCO making training. The results obtained provide information that this product is a product that can be cultivated by the Oma village community as an opportunity to improve their economy.
Peningkatan Nilai Ekonomis Kelapa melalui Pembuatan Cuka dari Air Kelapa di Desa Morella Mirella Fonda Maahury; Catherina M. Bijang; Matheis F. J. D. P. Tanasale; Nikmans Hattu; Fensia A. Souhoka; Mario R. Sohilait
MITRA: Jurnal Pemberdayaan Masyarakat Vol. 7 No. 1 (2023): Mitra: Jurnal Pemberdayaan Masyarakat
Publisher : Institute for Research and Community Services

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25170/mitra.v7i1.3213

Abstract

Vinegar is a seasoning that gives food a sour taste. Vinegar is obtained from the fermentation of ethanol by bacteria anaerobically. Ingredients that can be used to make alcoholic fermentation include dates, rice, and coconut water. Young coconut water is directly consumed, while coconut water from ripe fruit is disposed of as waste. Morella village is located on the coast of the island of Ambon, where coconut plants are in abundance. The abundance of this coconut plant is directly proportional to the old coconut water that is dumped into the environment. To decrease the coconut water waste, it is necessary to conduct training on making vinegar from coconut water for the people of Morella village. This community service was carried out based on counseling and training on making vinegar for the Morella Village people. Counseling was done to convey the benefits of Vinegar and how to make it. The training was carried out by demonstrating the procedure for making vinegar and providing tools and materials to partners and videos to produce vinegar independently. The results of vinegar products from Morella Village are reported to the service team and used as evidence of the success of the vinegar-making training. The results provide information that vinegar are products that the people of Morella village can cultivate as an opportunity to increase their economy.
STUDI KOMPUTASI REAKSI SUBTITUSI DARI 1-BROMOHEPTANA DENGAN ION HIDROKSI MENGGUNAKAN PENDEKATAN AB-INITIO Mirella Fonda Maahury
Jurnal Farmasindo Vol 4 No 2 (2020): Desember
Publisher : Program Studi D3 Farmasi Politeknik Indonusa Surakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar

Abstract

Substitution reaction is a simple reaction that can occur through the SN1 pathway. One of the reactions included in the substitution reaction is the reaction between alkane halides and hydroxy ions. The computational calculation has done for substitution reaction between 1-bromoheptane and hydroxy ion. The purpose of computational calculations is to obtain a stable structure, and thermodynamic aspect of the reaction. The calculation was using the ab-initio approach HF-SCF (Hatree Fock-Self Consistent Field) with 6-31G(d) as a basis set. The calculation is done in gas phase. The optimized structure of reactant is being in complex reactant. Gibbs Free energy from the calculation is about - 255.53 kJ/mol. It is mean that the reaction is happen spontaneously.
Characteristic of Natural and Acid-activated Clay From Hatu Village, Mollucas Province: FTIR, XRD, XRF, SEM-EDX, TEM, and BET Analysis Sekewael, Serly Jolanda; Maahury, Mirella Fonda
Molekul Vol 18 No 3 (2023)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2023.18.3.8316

Abstract

Research on the chemical and physical characteristics of natural and acid-activated clay from Hatu Village had been carried out using FTIR, XRD, XRF, SEM-EDX, TEM, and BET surface area analyzer instruments. The natural clay had activated with 0.25 M sulfuric acid for 3 hours using the reflux method, then calcined with 700 Watt microwave radiation for 10 minutes. Overall, FTIR data show tetrahedral and octahedral functional groups that create clay minerals. There is a decrease in absorption intensity due to acid's influence, which dissolves cations in the octahedral and interlayer clay. The XRD analysis shows the Hatu natural clay contains montmorillonite, alumina, kaolinite, quartz, and illite minerals. Broadening and decreasing the intensity of diffraction peaks due to treatment by acid and calcination. SEM images of natural clay before and after activation-calcination shows the morphology of porous and layered material, while the mapping of the surface of natural clay shows irregular and rough material topography. The EDX spectra showed four elements with the most extensive composition: O, Si, Al, and Fe. XRF data confirmed three components that have the highest mass percent, namely SiO2, Al2O3, and Fe2O3. Dealumination occurs at 0.95% due to activation by sulfuric acid along with calcination. TEM images clearly show the multilayered silicate materials. The higher nitrogen gas uptake by activated-calcinated natural clay is proportional to the large surface area and total pore volume.
The Computational Calculation and Molecular Docking of Aeroplysinin-1 As Antibacterial Maahury, Mirella Fonda; Allo, Veliyana Londong
Indonesian Journal of Chemical Research Vol 9 No 2 (2021): Edition for September 2021
Publisher : Jurusan Kimia, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Pattimura

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30598/ijcr.2021.9-mir

Abstract

Aeroplysinin-1 is naturally found from marine sponges as an anti-bacterial compound. Computational calculation and molecular docking were performed for aeroplysinin. Aeroplysinin as an inhibitor has optimized in the gas phase using DFT with 6-31G(d) functional. The structure from geometry optimization of aeroplysinin-1is, not in one plane. The interaction of aeroplysinin-1 with two different DNA gyrase from E. Coli and S. Aureus. In this research,aeroplysinin-1 can inhibit the protein with the free binding energy of about -5.7 kcal/mol and -6.35 kcal/mol, respectively, for E. Coli and S. Aureus. The dominant molecular interaction is the hydrogen bond.
Co-Authors A. Netty Siahaya Allo, Veliyana Londong Amos, Matthew Adi Honey Baharudin, Muhammad Daswar A. Catherina M. Bijang Catherina M. Bijang Fensia A. Souhoka Fensia Analda Souhoka Hanoch J Sohilait Hasanela, Nurani I Wayan Sutapa Ivonne Telussa Jakmola, Vikash Joris, Shielda Natalia Kapelle, Imanuel B. D. Khalid, Ahmad Khudzairi Latupeirissa, Jolantje Mario R. Sohilait Matheis F. J. D. P. Tanasale Muhamad Abdulkadir Martoprawiro Muhamad Abdulkadir Martoprawiro Muhammad Abdulkadir Martoprawiro Nikmans Hattu Rahadian Zainul Rahayu Rahayu Rahayu Rahayu Rebezov, Maksim Sapulet, Sisca Madona Sapulete, Sisca Madona Sekewael, Serly Jolanda Semuel Simra Pada Semuel Simra Pada Sohilait, Mario Rowan Sri, Dewi Yusthinus T. Male