The Third Basic Science International Conference - 2013 i

Preface

All praises are due to Allah, God Almighty, Who made this annual event of successful. The “3rd

Annual Basic Science International Conference (BaSIC-2013)” is an annual scientific event organized by the Faculty of Mathematics and Natural Sciences, Brawijaya University. As a basic science conference, it covered a wide range of topics on basic science: physics, biology, chemistry, mathematics and statistics. In 2013, the conference took a theme of “Basic Science Advances in Energy, Health and Environment” as those three aspects of life are hot issues.

The conference in 2013 was the continuation of the preceding conferences initiated in 2011 as the International Conference on Basic Science (ICBS), where it was a transformation from the similar national events the faculty had organized since 2004. What also changed in year 2013 was the use of the ISSN for the conference proceedings book, instead of an ISBN used in previous proceedings books. The change was based on the fact that BaSIC is an annual event, and, therefore, the use of ISSN is more appropriate. The proceedings book was also divided into four books: Physics, Biology, Chemistry and Mathematics, each with a different ISSN. The proceedings were also published in electronic forms that can be accessed from BaSIC website. I am glad that for the first time both types of publication can be realized.

This event is aimed to promote scientific research activities by Indonesian scientists, especially those of Brawijaya University, in a hope that they may interact and build up networks and collaborations with fellow overseas counterparts who participated in the conference. This is in line with university vision as a World Class Entrepreneurial University.

I am grateful to all the members of the program committee who contributed for the success in framing the program. I also thank all the delegates who contributed to the success of this conference by accepting our invitation and submitting articles for presentation in the scientific program. I am also indebted to PT Semen Gresik and PT PLN (Persero) for their support in sponsoring this event.

I wish for all of us a grand success in our scientific life. And I do hope that the coming conferences will pick up similar success, and even better.

Malang, April 2013

Johan Noor, Ph.D.Conference Chairperson

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Foreword by the Rector of Brawijaya University

First of all I would like to congratulate the Organizing Committee for the success in organizing this amazing event. I believe all dedicated time and efforts will contribute to the advancement of our beloved university.

I would like to welcome all participants, domestic and overseas, especially the distinguished invited speakers, to Malang, to the conference. An international conference is a good means to establish and build relationships and collaborations among participants. So, I hope this conference will facilitate all of you, the academicians and scientists, to setup a network of mutual and beneficial collaboration. As a university with a vision to be “A World Class Entrepreneurial University”, Brawijaya University will support all efforts to realize that dream.

Finally, I do hope that the conference will run smoothly and nicely and is not the last one. I would like to thank all parties who have lent their hands in making this conference happened.

Malang, April 2013

Prof. Dr. Yogi SugitoRector, Brawijaya University

The Third Basic Science International Conference - 2013 iii

Table of Contents

Preface.............................................................................................................................................................. i

Foreword by the Rector of Brawijaya University ........................................................................................... ii

Table of Contents ........................................................................................................................................... iii

Program Committee ....................................................................................................................................... iv

Scientific Program......................................................................................................................................... vii

Scientific Papers

Invited Papers

Cluster Dynamics by Ultra-Fast Shape Recognition Technique.................................................... I01

Nanotechnology Development Strategy for Supporting National Industry in Indonesia .............. I02

Role of Atomic Scale Computational Research in the Nanoscale Materials ................................. I03

Paeonilorin(PF) Strongly Effects Immuno System........................................................................ I04

Investigating Chlamydia trachomatis using mathematical and computational.............................. I05

Recent Trends in Liquid Chromatography for Bioanalysis ........................................................... I06

Submitted Papers

Analysis of Inorganic Compounds Cr, Cd, CN, Mn, and Pb in RAW Water and Water Filtration Results in Jakarta-Indonesia..........................................................................................................C02

Pervaporation through NaA Zeolite Membranes - A Review.......................................................C03

Optimization of NaOH as the cleaning of Polyethersulfone (PES) membrane fouled by Palm oil mill effluent...................................................................................................................................C08

Room-Temperature Synthesis of TiO2 - Chitosan Nanocomposites Photocatalyst .....................C10

Structure of Hf(IV) in aqueous solution - An ab initio QM/MM MD approach ..........................C15

Molecular Dynamics Simulation of Scandium (I) Singlet In Liquid Ammonia By AB Initio QM/MM MD Methods..................................................................................................................C16

The Third Basic Science International Conference - 2013 iv

Author List

Acknowledgement

The Third Basic Science International Conference - 2013 v

Program Committee

PatronsRector, Universitas BrawijayaDean, Faculty of Mathematics and Natural Sciences, Universitas Brawijaya

Advisory BoardsAssociate Deans 1, 2 and 3, Faculty of Mathematics and Natural Sciences, Universitas Brawijaya

ChairpersonJohan A.E. Noor, Ph.D.

Deputy-ChairDr. Suharjono

SecretaryAgus Naba, Ph.D.

TreasurersMrs. Sri PurworiniMrs. Rustika AdiningrumMr. Surakhman

Secretariat & RegistrationDr. Masrurohdr. KushartoMr. Sugeng RiantoMr. Gancang Saroja

Conference WebAgus Naba, Ph.D.

Publication & ProceedingsArinto Y.P. Wardoyo, Ph.D.Mr. Wasis

Public Relations & SponsorshipChomsin S. Widodo, Ph.D.Mr. Moch. DjamilMrs. Firdy Yuana

VenueMr. Ahmad HidayatDr. Ahmad NadhirMr. SunariyadiMr. PurnomoMr. Karyadi Eka Putra

Accommodation & HospitalityMs. Siti J. IswarinMrs. Lailatin Nuriyah

The Third Basic Science International Conference - 2013 vi

Mrs. Nur AzizahMr. Robi A. IndrajitMrs. Trivira Meirany

Master of CeremonyHimafis

Transportation, Excursion & Social EventsDjoko Santjojo, Ph.D.Dr. Sukir MaryantoMr. WahyudiMrs. Arnawati

Workshop, Poster & Scientific ExhibitionsHari Arief Dharmawan, Ph.D.Mr. Pudji SantosoMr. SahriMr. Murti Adi Widodo

DocumentationMauludi A. Pamungkas, Ph.D.Mr. Susilo Purwanto

General SupportsHimafis

Scientific ProgramDr. rer.nat. M. Nurhuda Dr. SunaryoMr. Agus Prasmono

Local Scientific Committees (Reviewers & Editors)PhysicsDr. rer.nat. AbdurroufAdi Susilo, Ph.D.Mr. Unggul P. JuswonoDr.-Ing. Setyawan P. Sakti

BiologyDr. Moch. Sasmito DjatiDr. Muhaimin RifaiDr. Catur Retnaningdyah

ChemistryDr. MasruriDr. Ahmad Sabarudin Dr. Lukman Hakim

MathematicsDr. Agus SuryantoDr. Wuryansari M.K.Dr. Rahma FitrianiDr. Solimun

The Third Basic Science International Conference - 2013 vii

International Scientific Committee and EditorsA/Prof. Lilibeth dlC. Coo, University of the Philippines, the PhilippinesProf. Dr. Gereon Elbers, FH Aachen, GermanyProf. S.K. Lai, National Central University, TaiwanProf. Kwang-Ryeol Lee, Korean Institute of Science and Technology, KoreaA/Prof. Dann Mallet, Queensland University of Technology, AustraliaProf. Lidia Morawska, Queensland University of Technology, AustraliaProf.Dr. Petr Solich, Charles University, Czech RepublicDr. Michitaka Suzuki, Nagoya University, JapanProf. Hideo Tsuboi, Nagoya University, JapanProf. Jia-Lin Wang, National Central University, Taiwan

The Third Basic Science International Conference - 2013 viii

Scientific Program

Time Day One – 16 April 2013 Day Two – 17 April 201307.30 – 08.00 Registration

08.00 – 08.30Inaugural Session, Welcome Remarks

and Opening CeremonyPoster Preparation

08.30 – 09.00 Coffee BreakPoster Session (08.30-09.30)

(Majapahit Hall)

09.00 – 09.45

Invited Speaker 1Prof. Lidia Morawska, Queensland University of Technology, Australia

Title: “Emissions to the Air: from Multidisciplinary Science to

Applications” Coffee Break (09.30 – 10.00)

09.45 – 10.30

Invited Speaker 2 Dr. rer. nat. M. Nurhuda, Universitas

BrawijayaTitle: “Towards Energy Security for the

Poor”

Parallel Session (start at 10.00)

10.30 – 11.15

Invited Speaker 3 Prof. S.K. Lai, National Central Univ.,

TaiwanTitle: “Cluster Dynamics by Ultra-Fast

Shape Recognition Technique”

11.15 – 12.00

Invited Speaker 4 Dr. Nurul Taufiqurrochman*, Indonesian

Nanotech SocietyTitle:”Nanotechnology Development

Strategy for Supporting National Industry in Indonesia”

12.00 – 13.00 Lunch Break13.00 – 15.00

Parallel SessionParallel Session

15.00 – 16.3016.30 – 17.00 Closing Ceremony17.00 – 19.00 Free Time19.00 – 22.00 Conference Gala Dinner

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Parallel Session Day One - 16 April 2013Majapahit 1 Room: Chemistry

Time Paper ID Author(s) Title Moderator

13.00-13.30 Invited Prof. Petr SolichRecent Trends in Liquid Chromatography for Bioanalysis

13.30-14.30

C01Saprizal Hadisaputra, Harno Dwi Pranowo, and Ria Armunanto

Liquid-Liquid Extraction of UO22+ cation by 18-

Membered Crown Ethers: A DFT Study using A Continuum Solvation Model

Akhmad Sabarudin,

D.Sc.

C02Heruna Tanty, Margaretha Ohyver, Tati Herlina, and Nurlelasari

Analysis of Inorganic Compounds Cr, Cd, CN, Mn, and Pb in RAW Water and Water Filtration Results in Jakarta-Indonesia

C03Subriyer Nasir, Anthony B. Hamzah

Pervaporation through NaA Zeolite Membranes – A Review

C04S.Muryanto and E. Supriyo

Inhibition of citric acid on the precipitation of calcium sulphate dihydrate (CaSO4.2H2O)

C05Hermin Sulistyarti, Atikah, Sita Febriyanti, Asdauna

A New Spectrophotometric Method for Iodide Determination

Discussion/Question/Answer

14.30-15.30

C06Chandrawati Cahyani, Edi Priyo Utomo, and Wa Ode Cakra Nirwana

Optimum Condition for Separation of Two Immiscible Liquids,Patchouli Oil and Water, and the Design of Separator

Masruri, PhD

C07Rurini Retnowati, Unggul Pundjung Juswono, Oktawirandy Rajaki

Free Radical Scavenging Ability of Xanthone Isolated from the Mangostene Pericarp (Garcinia Mangostana L.) by Electron Spin Resonance (ESR)

C08Muhammad Said, Abdul Wahab Mohammad, Akil Ahmad

Optimization of NaOH as the cleaning agent of Polyethersulfone (PES) membrane fouled by Palm oil mill effluent

Discussion/Question/Answer

The Third Basic Science International Conference - 2013 x

Parallel Session Day Two 17 April 2013Majapahit 1 Room: Chemistry

Time Paper ID Author(s) Title Moderator

10.00-11.00

C10Imelda Fajriati, Mudasir, Endang Tri Wahyuni

Room-Temperature Synthesis of TiO2 –Chitosan Nanocomposite Photocatalyst

Akhmad Sabarudin,

D.Sc.

C14Masruri and Malcolm D. McLeod

Amino acid-based ligand for the osmium catalyzed asymmetric aminohydroxylation reaction in styrene

C15Suwardi,Harno Dwi Pranowo dan Ria Armunanto

Structure of Hf(IV) in aqueous solution – An ab initio QM/MM MD approach

C16

Crys Fajar Partana, Ria Armunanto, Harno Dwi Pranowo, M Utoro Yahya

Molecular Dynamics Simulation of Scandium(I) Singlet in Liquied Ammonia byab initio QM/MM MD

Discussion/Question/Answers

11.00-12.00

C11Rosenani A. Haque, Choo Sze Yii and Srinivasa Budagumpi

Silver(I) and mercury(II) complexes derived from nitrile-functionalized N-heterocyclic carbene: Synthesis, crystal structure, DNA binding and nuclease studies

Lukman Hakim, D.Sc.

C12Nurul Filzah Ghazali and Ibrahim Baba

Synthesis and Spectroscopy of Dibutyltin (lV) Dithiocarbamates Compounds

C13Nur Fariza Abdul Rahman, Mahiran Basri

Studies of Parameter Effects on Lipase-catalyzed Synthesis of Engkabang Fat Esters

C17Abdolhamid Ansari, Zahra Sajadi and Jaber Mozafarizadeh

Assessment of Hydrochemical Interactions between Galendar's Aquifer and Geological Formations

Discussion/Question/Answers

12.00-13.00 LUNCH TIME

Scientific Papers

Invited Papers

The Third Basic Science International Conference - 2013 C16-1

Abstract— Study of structural properties of Sc+ singlet in liquid ammonia has been carried out by means of the ab initio QM/MM molecular dynamics simulation approach. Structural properties of Sc+ in liquid ammonia have been evaluated on the basis of a molecular dynamics (MD) simulation by the ab initio quantum mechanical/molecular mechanical (QM/MM MD) method at Restricted Hartree–Fock (RHF) level using LANL2DZ ECP basis sets for Scndium and Dunning double-ζ plus polarization (DZP) for liquid ammonia, respectively. Solvation structure of Sc+ in liquid ammonia was characterized using RDF, CND, and ADF data obtained from trajectory files. The first solvation shells consist of 6 liquid ammonia molecules, with Sc+_N distance of 2.197 Å.

Keywords: ab initio, liquid ammonia, Sc+ singlet, SolvationQM/MM MD simulation

I. INTRODUCTION

candium (Sc) is one of the transition metal plays an important role in the metabolism of living things. The

research on scandium metal function as in suppressing the formation of harmful bacteriostatic in Klebsiella pneumoniae is present in serum have been carried out [1]. Scandium complex of enterochelin promote bacteriostasis P.aeruginosa in serum and also provide a therapeutic effect against infection with P. aeruginosa in living organisms. Scandium can also function as antibodies [2]. Structure and dynamics of ions dissolved by the solvent can be determined in two ways: by experiment and computer simulation. Determination of structure and dynamics of ion solvation through experiments require some equipment, such as: X-ray diffraction, neutron diffraction, electron diffraction, spectroscopic methods, NMR and some of the equipment based on the method of scattering the others. Determination of structure and solvation dynamics through computer simulations performed by Monte Carlo simulation (MC) and Molecular Dynamics (MD) [3]. Ray diffraction techniques (X rays, neutrons, electrons) give information about the structure of complex compounds such as ion-ligand bond distance and coordination number of ion-ligand complex, while the NMR provides information on the nature of dynamics known as residence time of the average ligand in the solvation layer. NMR technique provide the solvation number (if ion strongly bound to the ligand), but 1) Departement of Chemistry, Faculty of mathematics and natural sciences, States University of Yogyakarta2) Departement of Chemistry, Faculty of mathematics and natural sciencesGadjah Mada University, Yogyakarta

NMR technique can not follow the process of fast ligand exchange [4]. It also can not detect the dynamics of condensation occurring in unit time under a 10-9 second. Similar situation for a femtosecond (10-15 second) laser pulse spectroscopy which can not describe accurately the nature of the dynamics of the solution. This information indicates that the way the experiment has the weakness in the detection limit the movement of molecules in solution. This experimental weaknesses can be solved by computer simulation [5]. This research is using quantum mechanical/molecular mechanical mechanics dynamics (QM/MM MD) method. This method was chosen because it takes relatively quick and fairly accurate results, provides the proper basis set is used and involves many body potential. Electron configuration of scandium (Sc) in the ground state is 1s2 2s2 2p6 3s2 3p6 3d1 4s2. Sc+ initial electron configuration (low spin/triplet) is 1s2 2s2 2p6 3s2 3p6 3d1 4s1 whereas high-spin configuration of Sc+ (singlet) is 1s2 2s2 2p6 3s2 3p6 3d2

4s0.

II. EXPERIMENTAL SECTION

A. Materials

This research is a theoretical study of metal ion interaction Sc+ singlet in liquid ammonia as a ligand by using ab initio calculation method. Sc+ as central metal ion is surrounded by as many as 215 molecules of NH3.

B. Instrumentation

Hardware A set of complete computer with specs Processor Intel ® Pentium Core 2 Quad 2.4 GHz, Random Access Memory (RAM) 3.34 GB effective, Graphic Array Video Card NVIDIA ® 512 MB, Hard disk with a partition of 120 GB.Software• Gaussian 2003 is used to obtain the best basis set for the system under study.• Turbomole version 5.10 is used for collecting energy points on a variety of different points of energy of pair potentials, as well as many body effect of energy correction (three body).• MD simulation programQM/MM MD, which is a special program that is used to simulate the QM/MM MD to obtain energy data systems and time-dependent coordinates data.

Procedure

Molecular Dynamics Simulation of Scandium (I) Singlet In Liquid Ammonia By AB Initio QM/MM MD Methods

S

Crys F Partana1,*, Ria Armunanto2, Harno D Pranowo2, M Utoro Yahya2

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Determination of coordinates of Sc- NH3 in Cartesian coordinates

Initial geometry of Sc in NH3 is modeled in three-dimensional Cartesian coordinates to adjust the angle and distance between atoms in the system. Based on experiments that the H-N-H angle of 106,68° and N-H bond lengths of 1,0124Å [7]

Table 1Initial Geometry of Sc in NH3 in Cartesian coordinates

Atoms X (Å) Y(Å) Z (Å)

Sc 0,000000 0,000000 1,400000

N 0,000000 0,000000 0,000000

H 0,000000 0,937002 -0,383001

H 0,812002 -0,468001 -0,383001

H -0,812002 -0,468001 -0,383001

Selection of the best basis set

From several basis pairs that have tested the set of the basis set that does not cause a significant change in the charge of ion scandium (Sc) and has a profile curve of binding energy of Sc-N distance in accordance with the profile curve of Lennard-Jones potential. From the results obtained by the set of the basis set selection Lanl2dz ecp for scandium atoms and DZP for the atoms of hydrogen and nitrogen.

Preparation of Sc-NH3 pair potential

In preparation of the pair potential equation, it takes Sc-NH3 energy points at various distances Sc against NH3 and at various angles theta (θ) and phi (Φ.). The points of this energy is used to construct pair potential functions.

Pair potential function for Sc-NH3 interaction has been formulated through the calculation of ab initio methods at the Restricted Hartree-Fock (RHF) for scandium singlet ion (sc+).

The minimum energy system ( bE2 ) between Sc and

NH3 is calculated by reduction of Sc-NH3 complex energy

with the energy of the respective monomers ScE and

3NHEin mathematical form is:

332 NHScNHScb EEEE

(1)Data points of energy at various angles theta and phi are

obtained, then further processed by fitting two bodies. Fitting the energy conducted to obtain some form of mathematical equations that represent functions that energy with the algorithm. The algorithm used in the preparation of analytical potential functions with the least square method of Lavenberg-Marguart. Potential equation form two bodies Sc+-NH3 is as follows:

32

1

M i

Mi

i i i ibdfit a b c d

i Mi Mi Mi Mi

q q A B C DE

r r r r r

(2)

Where a, b, c, d, Ai, Bi, Ci and Di are the optimized parameters summarized in Table 1, RMi distance of the i-th of atom of Sc and NH3, qi and qM is the charge of atoms of Sc and NH3.

Simulation protocol The simulations were performed for one Sc+ and 215 ammonia molecules in a cubic box, at 235.16 K, which corresponds to the experimental density of 0.690 g/cm3. Periodic boundary conditions were applied to the simulation box and the temperature was kept constant by the Berendsen algorithm [8]. A flexible ammonia model which includes an intramolecular term was used [7]. Accordingly, the time stepof the simulation was set to 0.2 fs, which allows for explicit movement of hydrogens. A cut-off of 12.0 Å was set except for N–H and H–H non-Coulombic interactions for which it was set to 6.0 and 5.0 Å .

Figure 1. Curve of pair potential function for Sc-NH3 with the basis set LANL2DZ –DZP

Simulation QM/MM MD

A classical molecular dynamics simulation was carried out for 100 ps using the pair potential function. The subsequent QM/MM simulation was performed for 10 ps after 20 ps of re-equilibration. The ab initio HF formalism with the same basis sets used for the potential construction was applied to the ion and the full first solvation shell, and for the remaining MM region the same 2-body potential as in the classical simulation was used. According to the Sc–N RDF of the classical simulation, the QM radius had to be set to 3.2 Å in order to include the full first solvation shell. A smoothing function was applied to the transition region between QM and MM regions [8]. The force of the system, Fsystem, is defined as

Fsystem = FMM + S(FQM - FQM/MM) (4)

where FMM is the MM force of the full system, FQM the QM force in the QM region and FQM/MM the MM force in the QM region. S denotes the smoothing function. Free migration of ligands between QM and MM region is enabled in this approach

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III. RESULTS AND DISCUSSION

A. Radial Distribution Functions Radial distribution function (RDF) is distance

distribution function of Sc-NH3. RDF of the Sc-N, Sc-H and the number of its integration obtained from QM/MM MD simulations are shown in Figures 2 and some characteristic value are listed in table 2 and table 3. Figure 1 shows the first shell solvation Sc+ by liquid ammonia is represented by the first peak of RDF Sc-N 2.197Å centered.

Figure 2. Sc-N and Sc-H radial distribution function

In figure 2 shows that at a distance of 2.95 peak of RDF Sc+-H reaches a maximum value of the first and was down to a minimum value at a distance of 3.45 Å. This peak shows the first shell solvation of the H atoms of the molecule NH3. RDF integration numbers Sc+-H in the first solvation shell amounted to 6. The second peak occurs in Sc+-H distance of 5.32 Å and reaches a minimum at a distance of 6.44 Å. RDF integration Numbers Sc+-H in the second solvation shell amounted to ~16. RDF integration Numbers Sc+-H well in the first solvation shell or the shell the second solvation according to the RDF Sc-N. RDF peak of Sc+-H both in the form of ramps (not sharply) suggests that the second shell solvation structure can not be determined precisely.

Table 2Optimized parameter of the analytical Sc+-H2O

pair potential function

A(kcal mol-1 A5)

A(kcal mol-1 A7)

A(kcal mol-1 A9)

A(kcal mol-1

A12)

Sc+- N -7624.28775 41844.02312 -59090.0078 30000.42401

Sc+- H -486.58718 7596.26736 -20518.3923 20472.10809

Distance N and H of Sc+ based RDF simulation results in the first solvation shell is 2.197Å and 2.95 Å. This distance difference indicates that the first peak of RDF Sc+-N do not overlap with the first peak of Sc+-H RDF and RDF first peak

of Sc+-N occurred at distances shorter than the first peak of Sc+-H RDF. This phenomenon indicates that the solvation in the first shell has a fixed structure with nitrogen atoms leads to the ions Sc+, while the hydrogen atoms away from Sc+.

Table 3Characteristic values of the radial distribution functions

for Sc+ in liquid ammonia

1Mr 1mr 1mN 2Mr 2mr 2mN

Sc N 1.88 2.74 6 4,03 6.81 ~16Sc H 2.54. 3,37 18 4.23 6.95

B. Coordination Number Distribution Based on the analysis of the coordination number or the

number of ligands that surround the central atom in both solvation first shell and second solvation on the shell as well as the percentage likelihood that there could be analyzed based on information obtained from the CND. Distribution of coordination number for Sc+-NH3 system is shown in Figure 3. In the first shell solvation solvation numbers indicate the number 6 with an abundance of 90,66% while in the second shell solvation show number ~16 with the accuration of 21,30%

C. Angular Distribution FunctionsAnalysis of solvation structure of Sc+-NH3 is done by

evaluating the angle distribution function (ADF) as result of MM/MD simulation. ADF gives information about the distribution of bond angle formed between the N-Sc+-N. Fromthe angle distribution of N-Sc-N (figure 4) shows a dominant peak at an angle of 85o distance of 2.197 Å. This indicates that the simulation of Sc+ in liquid ammonia show the existence of complexes with a non rigid shape.

Figure 3. Coordination number distribution of Sc+

in liquid ammonia obtained from QM/MM MD

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Figure 4 Angular Distribution Function of O-Sc+-O angles obtained by QM/MM MD simulation

IV. CONCLUSION QM/MM MD simulation methods is used to study the solvation structure of Sc+ ions in liquid ammonia, in order to produce information about the solvation structure of Sc+ ions in liquid ammonia binds six (6) liquid ammonia molecule. The distance between Sc+ with the N of NH3 molecules in first solvation shell is 2.197 Å. Greatest probability for finding N in the second solvation shell is at a distance of 5.5 Å, with a number of integration in the second solvation shell amounted to ~ 16.

REFERENCES

[1] Roger, H.J., Synge, C., Woods, V.E., 1980, Antibacterial Effect of Scandiumand Indium Complexes of Enterochelin on Klebsiella pneumoniae, Antimicrob Agents Chemother, 18, 63-68.

[2] Silva, J. J. R., Williams, R. J. P., 1991, The Biological Chemistry of The Elements, Claredon Press, Oxford.

[3] Pranowo, H.D. dan Hetadi AKR., 2011, Pengantar Kimia Komputasi, Austrian-Indonesian Centre for Computational Chemistry (AIC), Jurusan Kimia Fakultas MIPA Universitas Gajah Mada, Yogyakarta

[4] Armunanto, R., Schwenk, C.F., Rode, B.M., 2004, Gold(I) in Liquid Ammonia: Ab inito QM/MM Molecular Dynamics Simulations. J. Am. Chem. Soc., 126, 9934.

[5] Rode, B.M., and Hofer, T.S., 2006, How to Access Structure and Dynamics of Solutions: the Capabilities of Computational Methods,Pure Applied Chemistry, 78, 525–539.

[6] Armunanto, R., Schwenk, C. F., Randolf, B. R., & Rode, B. M. (2004). Ag (I) ion in liquid ammonia. Chemical physics letters, 388(4), 395–399.

[7] Kheawsrikul, S., Hannongbua, S. V., Kokpol, S. U., & Rode, B. M. (1989). A Monte Carlo study on preferential solvation of lithium (I) in aqueous ammonia. J. Chem. Soc., Faraday Trans. 2, 85(6), 643–649.

[8] M.P. Allen, D.J. Tildesley, 1987., Computer Simulation of Liquids,Oxford University Press.