Implementation of Go Language to Calculate Ground State Energy of atoms based on Density Functional Theory

This study is using Go programming language that support parallel programming for numerical calculation. The program was created is designed for calculate ground-state energy of electron, which is based on Density Functional Theory (DFT). The basic mathematics of this program is using many basic concept of numerical mathematics (matrix calculation, Poisson solver, and standard routine of numerical mathematics)

Pengembangan Sistem Deteksi Dini Penyebaran Penyakit Menular Dengan Pemanfaatan Data Nonklinik Online Dan Teknologi Berbasis Komunitas

Sistem peringatan dini disease surveillance diperlukan untuk menangani penyebaran penyakit menular di Indonesia. Kendala utama pada sistem deteksi dini penyebaran penyakit menular ini adalah pengumpulan dan pengolahan data yang relatif lama sehingga respon penanganan penyakit lambat. Penelitian ini bertujuan mengembangkan sistem deteksi dini penyakit menular yang responsif dengan metode syndromic surveillance dan pemanfaatan data nonklinik online. Data nonklinik online merupakan salah satu alternatif sumber data yang dapat diperoleh secara cepat, dari berbagai sumber, dengan reliabilitas yang masih acceptable. Pendekatan syndromic surveillance dan pemanfaatan data nonklinik online ini cocok diterapkan di Indonesia karena keterbatasan data kesehatan dan infrastruktur pengolahan data kesehatan real time, serta masifnya penggunaan media sosial untuk berbagi informasi, termasuk kesehatan. Metode penelitian mengaplikasikan pendekatan design-science research. Pendekatan ini dirancang dalam dua tahap utama, yaitu: (1) mengembangkan dan (2) mengevaluasi sistem deteksi dini penyebaran penyakit menular. Pengembangan sistem diawali dengan cara mengumpulkan dan mengekstraksi data nonklinik online untuk sejumlah kasus penyakit menular yang dipilih. Langkah berikutnya adalah memodelkan pola penyebaran penyakit menular dan prediksi daerah berpotensi endemik. Berdasarkan model dari sejumlah kasus penyakit menular, langkah selanjutnya adalah membangun kerangka kerja generik untuk disease surveillance penyakit menular. Tahapan terakhir adalah mengevaluasi sistem deteksi dini yang dihasilkan. Kontribusi penelitian ini terdiri dari kontribusi pengetahuan dan kontribusi aplikatif. Kontribusi pengetahuan di antaranya adalah hasil penelitian dalam bentuk model pola penyebaran penyakit menular, model prediksi daerah berpotensi endemik, kerangka kerja generik pada sistem deteksi dini penyakit menular, dan pemanfaatan data nonklinik online untuk membangun sistem yang responsif. Kontribusi secara aplikatif berupa sistem deteksi dini yang dapat digunakan sebagai panduan untuk penanganan penyakit menular dan aplikasi untuk mengumpulkan dan mengesktraksi data nonklinik online. Hasil penelitian ini diharapkan menjadi solusi aplikatif dalam usaha pemberantasan penyakit menular di Indonesia. Luaran yang telah dicapai dalam penelitian ini terdiri dari publikasi ilmiah, hak cipta, dan luaran lainnya. Publikasi karya ilmiah terdiri dari 1 artikel jurnal internasional bereputasi dengan status accepted, 1 artikel jurnal internasional bereputasi dengan status in review, 1 artikel jurnal nasional terakreditasi dengan status in review, dan 1 artikel yang akan diseminasikan pada seminar intemasional bulan September 2018. Luaran berikutnya adalah HKI berupa hak cipta dan luaran teknologi berupa aplikasi ekstraksi data nonklinik online Twitter

Evaluation of the Electronic Structure Resulting from ab-initio Calculations on Simple Molecules Using the Molecular Orbital Theory

Hartree Fock (HF) and Density Functional Theory (DFT) have been commonly used to model chemical problems. This study uses the Molecular Orbital Theory (MOT) to evaluate the electronic structure of five diatomic molecules generated by HF and DFT calculations. The evaluation provides an explanation of how the orbitals of a molecule come to be and how this affects the calculation of the physical quantities of the molecule. The evaluation is obtained after comparing the orbital wave functions calculated by MOT, HF, and DFT. This study found that the nature of the Highest Occupied Molecular Orbital (HOMO) of a molecule is determined by the valence orbital properties of the constituent atoms. This HOMO property greatly influences the precision of calculating the molecular electric dipole moment. This shows the importance of understanding the orbital properties of a molecule formed from the HF and DFT calculation

A Simple Explanation on The Nobility of Gold Comparing to Other Metals: A First-Principles Study

We tested the reactivity of an Au surface against H2 and compared the reactivity with Ag, Cu, and Pt surfaces. The reactivity is represented by the H2 dissociation energy over each surface. Their dissociation energies were calculated based on DFT calculation with PBE functional and PAW pseudopotential. The calculation results show that the Pt surface is the most reactive, followed by the Cu, Ag, and Au surfaces. PDOS illustrates the d-band center is above Fermi level only on the Pt surface which indicates that it is the most reactive towards H2. While the adsorbate charge shows that Cu donates the most electrons, trailed by Ag and Au. This review concludes that Au surface is the most inert among the other three metals. This inertness is a characteristic that defines a noble metal

Justification on cyclopropene to propyne isomerization pathway based on vibrational calculations

We report a density-functional coupled with vibrational calculation on justifying the isomerization pathway of cyclopropene to propyne. The idea is to present the pathway in energy level diagram which the transition state is ensured by tracking a particular mode that supports the cyclic bond breaking and triple bond formation to occur. This mode decreases along the pathway and disappears at the transition state. To verify the designed pathway, the activation energy of the isomerization is used to find the rate constant with respect to experimental data at 500 K and 700 K by using transition state theory (TST). At those temperatures, TST predicts the rate constant at the same order of magnitude with the experimental result. It shows that the trend between calculation and experimental data is qualitatively in a good agreement, which implies that the designed pathway is justified. Furthermore, this study can be used as a guide if one needs to construct an isomerization pathway

DFT and CBS study of ethyl acetate conformers in the neutral hydrolysis

First-principles calculations are commonly used to search for possible transition states in reaction kinetics studies, which are such a challenge to observe experimentally. However, computationally studying the reaction is also challenging because of, inter alia, the Basis Set Incompleteness Error (BSIE). Accordingly, we utilized density functional theory-based calculations and the complete basis set method, to confirm the conformational effect in the neutral hydrolysis of three ethyl acetate analogs: ethyl formate, ethyl acetate, and ethyl fluoroacetate. The results showed that both methods yielded activation energy span, which implies that the conformational effect in the ethyl acetate neutral hydrolysis is not due to the BSIE. The results also demonstrated the importance of polarization and diffuse function in a basis set. The former was to improve the ground state geometry, and the latter was to increase the activation energy

Feynman : genius fisika paling cool sedunia

292 hal.; 19 C

Dunia sains fisika: sistem tata surya

48 hlm. ; 26,5 cm

Dunia sains fisika: energi dan materi

48 hlm. ; 26,5 cm