table - um conference system · 2017-07-29 · prof. raja noor zaliha binti raja abd rahman (upm)...

TABLE OF CONTENTS

Preface 2

Welcome Message 3

Acknowledgements 4

Committee 6

Conference Venue

Street Map around Berjaya Times Square 7

Floor Plan 8

Conference Information (Registration, Internet and Social Programs) 9

Program at-a Glance 10

Plenary Speakers 14

Technical Program

Presentation Guidelines 17

Presentation Awards 18

Topic Abbreviation 19

Schedule of Plenary Lectures 19

Schedule of Oral Presentations 20

Poster Presentation 32

List of Invited Presentations 36

List of Oral Presentations 44

Special Session by the UM Data-intensive Computing Centre (DICC) 46

Directory of Exhibitors and Sponsors 47

Supported by

2

It was the beginning of the 21st century when we started the

Asian Consortium on Computational Materials Science

(ACCMS). Most of the people expected with optimism that a

world without wars would be realized in the near future. How-

ever, even after 17 years, the world continues to become

more and more unstable and selfish, and therefore no har-

mony has been realized. Fortunately, contradictory to this

worldwide situation, ACCMS has successfully grown based on the equal opportunity

policy. In the ACCMS-9 meeting in Kuala Lumpur, researchers from 12 countries/

regions will gather. Importantly, people who had participated in the previous ACCMS

meetings (or joined as members) continue to be actively involved. This is our dream,

that is, to unite all the members as “family members”, or simply “friends”, and this

dream will certainly be fulfilled once again in this meeting, and in the future. In this

regard, I am sincerely grateful to all my good friends.

Bob Dylan, the 2016 Nobel Laureate for Literature, sings in his iconic song

“Blowin’ in the wind”, “How many times must the cannon balls fly before they're forev-

er banned? ”. I believe that we scientists can contribute to changing the world, since

we have good enough potential to solve problems in areas such as energy, environ-

ment, water, and food, theoretically and propose to better the current situation.

One of the most important aims of ACCMS is to encourage young scientists and

students to establish their career in computational materials science. Another aim is

to contribute to the countries developing in this field of research. We have therefore

setup a TOMBO tutorial and lectures in the University of Malaya before the ACCMS-9

meeting. Following the tradition of the ACCMS meeting, we offer awards for best

presentations to recognize young scientists and students. In the ACCMS-9 meeting,

the American Chemical Society (Malaysia Chapter) will award 2 plaques for the best

oral and poster presentations. This is a new addition to the previous Poster Prizes,

Mid-Career Award, and the ACCMS Prize. They will be awarded from outside the

ACCMS and are equally honorable for the prizewinners.

I am very much thankful to Prof. Khian-Hooi Chew for his sheer hard work to

prepare for this meeting. Although Malaysia strongly depends on oil, and it is not an

easy time now to be financially supported by any of the organizations, we have had

the good fortune of receiving help from many supporters. We are very grateful to the

supporting organizations for making this event successful. I am also very thankful to

Prof. Rauzah Hashim for her great contribution to decide to co-organize ACCIS with

ACCMS, making it more efficient to organize the meetings for both the societies.

Prof. Yoshiyuki Kawazoe

Founder, Asian Consortium on Computational Materials Science

PREFACE

3

WELCOME MESSAGE

On the behalf of the organizing committees of ACCMS-9, we warmly welcome

all of you to the 9th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-9), Kuala Lumpur, Malaysia.

The ACCMS-9 is the biannual meeting on computational materials science after

the most recent 8th Conference of the Asian Consortium on Computational Materials

Science (ACCMS-8) held in Taipei, Taiwan on 16-18 June 2015. For the University of

Malaya and other collaborating institutions to co-host the meeting for the first time in

Malaysia, and to offer the environment for promoting international discussions on the

progress in computational materials science and its related topics, is a great honor.

We are expecting over 200 participants from over 18 countries/regions that

have promised to attend the ACCMS-9 meeting. The credit for this over-whelming

response to our call should mainly go to the International Advisory Committee which

comprises members of thee advisory boards of the Asian Consortium on Computa-

tional Materials Science (ACCMS). ACCMS-9 features 3 plenary lectures, 100 invited

talks, 30 oral sessions scheduled in 3 parallel sessions and 1 poster session on 8

major areas of interest in the studies of computational materials science. This busy

scientific program is interlaced with various activities such as welcome reception and

banquet. In addition to the three-day ACCMS-9 meeting, a pre-conference workshop

(TOMBO) is held on 8 August to introduce new computational methods and/or

emerging computational trends to beginners and those who may be interested in ex-

ploring new methods in their research.

ACCMS-9 2017, held at the Berjaya Time Square Hotel, which is situated in the

heart of Kuala Lumpur city center near to many attractions such as the Petronas Twin

Tower, Central Market, Petaling Street Night Market, Independence Square and so

on. It is also attached to the monorail train systems, which are connected to many

interesting touristic sites such as Batu Caves, National Mosque, Chow Kit Road,

Lake Garden and so on. The hosting city Kuala Lumpur with its own charming char-

acter known for its colorful races, religions and traditions, knows too well what is

meant by “sharing”, the Asian value. The city has many interesting architecture,

prominent landmarks and building developed over years from a small tin Miners Set-

tlement to a growing modern city currently.

On behalf of the organizing committee, we thank the University of Malaya, our

Patron, the Vice-Chancellor, National and International Advisory committees, AC-

CMS members and ACCMS-9 sponsors for supporting this event. We thank all the

participants who have made this event successful. We hope you will have a fruitful

meeting, and enjoy the tropical sunshine and the vibrant Kuala Lumpur City, and the

great varieties of delicious food and fruits before leaving for home.

Prof. Rauzah Hashim Assoc. Prof. Khain-Hooi Chew

Co-Chairperson ACCMS-9 Co-Chairperson ACCMS-9

4

The organizers sincerely thank the support by the following organizations.

ACKNOWLEDMENTS

SPECIAL SPONSORS

PREMIUM SPONSORS

5

The organizers sincerely thank the support by the following organizations.

ACKNOWLEDMENTS

MAIN SPONSORS

REGULAR SPONSORS

6

Prof. Rauzah Hashim (Co-Chairperson)

Assoc. Prof. Chew Khian Hooi

(Co-Chairperson)

Dr. Low Kah Hin (Techie)

Dr. Noor Idayu Mat Zahid (Secretary)

Dr. Thamil Selvi A/P Velayutham

(Treasurer 1)

Dr. Teo Yin Yin (Treasurer 2)

Dr. Noraini Ahmad (Protocol)

Dr. Goh Boon Tong (Logistic & Techie)

Dr. Gan Wee Chen (Sponsorship)

Assoc. Prof. Kiew Lik Voon

Prof. Ida Idayu Muhamad

Prof. Mohd Cairul Iqbal Mohd Amin

Assoc. Prof. Rohana Adnan

Assoc. Prof. Ng Shiow Fern

Assoc. Prof. Vannajan Sanghiran Lee

Dr. Nurul Fadhilah Kamalul Aripin

Dr. Teoh Teow Chong

Dr. Vijayan Manickam Achari

Dr. Irene Ling

Dr. Irwana Nainggolan

Dr. Yeoh Keat Hoe

Dr. Tan Huey Ling

Dr. Haw Choon Yian

Dr. Lim Su Pei

Dr. Ban Zhen Hong

Dr. Hendrik Oktendy Lintang

Dr. Che Rozid Mamat

Dr. Norazlinaliza Salim

Mr. Nasrulzamani Mohd Rodzi

(Photographer)

Mrs. Nor Azilawati Mohamed

(Secretariat Manager)

International Advisory Committee

Prof. Che Ting Chan (Hong Kong)

Prof. Duc Nguyen-Manh (UK)

Prof. Enge Wang (China)

Prof. Gour Prasad Das (India)

Prof. Hiroshi Mizuseki (Korea

Prof. Jer-Lai Kuo (Taiwan)

Prof. Jian-Tao Wang (China)

Prof. Jisoon Ihm (Korea)

Prof. John S. Tse (Canada)

Prof. Kwang-Ryeol Lee (Korea)

Prof. Marian Radny (Australia)

Prof. Nguyen Dinh Duc (Vietnam)

Prof. Puru Jena (United States)

Prof. Sukit Limpijumnong (Thailand)

Prof. Talgat Inerbaev (Khazakhstan)

Prof. Vijay Kumar (India)

Prof. Vu Ngoc Tuoc (Vietnam)

Prof. Xin-Gao Gong (China)

Prof. Yoshiyuki Kawazoe (Japan)

Prof. Yuan Ping Feng (Singapore)

National Advisory Committee

Prof. Awang Bulgiba Awang Mahmud

(Patron)

Prof. Noorsaadah Abd Rahman (UM)

Prof. Zanariah Abdullah (UM)

Assoc. Prof. Saiful Anuar Karsani (UM)

Prof. Sharifuddin Md Zain (UM)

Prof. Misni Misran (UM)

Prof. Raja Noor Zaliha Binti Raja Abd

Rahman (UPM)

Prof. Laily Din (ASM/UKM)

Mr. Edward Lim (MyCeb)

COMMITTEE

Local Organizing Committee

7

CONFERENCE VENUE

KL Tower

Petronas Twin Tower

Bukit Bintang Area

Chow Kit Road

Suria KLCC

Pavillion

Berjaya Times Square Mall

Quill City Mall

Masjid India Road

Independence Square

Central Market

China Town/Petaling Street

KL Sogo

Map around Berjaya Times Square Hotel

Colour Key

Tourist Attractions

Shopping Malls

Street/Flea Market Areas

Berjaya Times Square Hotel

8

CONFERENCE VENUE

Floor Plan

9

CONFERENCE INFORMATION

Registration

All registration desks are at Level 14, Berjaya Times Square Hotel. The registra-

tion desk will be operated during the conference according to the schedule be-

low.

Social Programs

Event Inauguration

An inauguration ceremony will take place at Manhattan II by the Vice-Chancellor of Uni-

versity of Malaya, who serves as the Patron of this event. All participants are cordially

invited to join the event inauguration.

Date & Time 08:30-09:00, 9 August 2017 (WED)

Location Manhanttan II

Opening Ceremony

ACCMS-9 opening ceremony will start at Manhattan I just before the first plenary lec-

ture.

Date & Time 09:00-09:05, 9 August 2017 (WED)

Location Manhanttan I

Welcome Reception

You will experience a warm welcome from the host of ACCMS-9. All participants are

welcome.

Date & Time 18:00-21:00, 8 August 2017 (TUE)

Location Big Apple Restaurant at Berjaya Times Square Hotel

Conference Banquet

All ACCMS-9 participants are cordially invited to join the “Conference Banquet”. Accom-

panying guests need to purchase banquet coupons to enter the banquet.

Date & Time 19:45-21:45, 10 August 2017 (THU)

Location Manhanttan II

Date Time Registration Desk

Tuesday, August 8 16:00 – 19:00 Reception counter (in front of lift)

Wednesday, August 9 08:00 – 18:00 In front of Manhattan I

10

PROGRAM at-a GLANCE

9 AUGUST 2017 (Wednesday) 10 AUGUST 2017 (Thursday) 11 AUGUST 2017 (Friday)

08:00 Registration 08:30 Plenary Lecture 2

08:30 Session 8

08:30 Event Inauguration

09:00 Plenary Lecture 1

09:15 Session 4 09:50 ACCMS-9 Group

Photograph

10:00 Coffee/Tea

Break

ACCMS Committee Meeting I 10:15

Industry Talks by Sponsors

10:20 Coffee/Tea Break 10:35 Coffee/Tea Break Special session:

DICC

10:45 Session 1 10:30 Session 5 10:45 Session 9

12:15 Lunch

ACCMS Committee

Lunch Meeting II

12:15 Lunch 12:25 Lunch

13:30 Session 2 13:30 Plenary Lecture 3

13:30 Session 10 14:45 Coffee/Tea Break 14:15 Session 6

15:00 Session 3 15:30 Coffee/Tea Break 15:15

Closing session & Awards Presenta-

tion Announcement of

Next ACCMS meetings

16:30 Poster Session 16:00 Session 7

16:00 End

18:00 End 19:45

Joint-Banquet & Awards Presentation

21:45 End

11

DAY 1: 8 AUGUST 2017 (Tuesday)

16:00-19:00 Registration

18:00-21:00 Welcome Reception @ BIG APPLE RESTAURANT

DAY 2: 9 AUGUST 2017 (Wednesday)

08:00-08:30 Registration @ JUNIOR MANHATTAN

08:30-09:00 Event Inauguration @ MANHATTAN II

09:00-09:50 Opening & Plenary Lecture 1 @ MANHATTAN I

Speaker: En-Ge Wang | Chair: Puru Jena

09:50-10:00 ACCMS-9 Group Photograph @ MANHATTAN I

10:00-10:15 Coffee/Tea Break @ PRE-FUNCTION AREA

ACCMS Committee Meeting I @ BRONX IV 10:15-10:45

Industry Talks by Sponsors BRONX I

Biolin Scientific @ MANHATTAN III DeNova Sciences @ BRONX VI

KRUSS @ BRONX V

Special Session Liew Chee Sun: DICC

10:45-12:15

Session 1 – 90 minutes

MANHATTAN I BRONX I BRONX II

T3 (Materials for Energy and Envi-ronment)

Chairs: Gour Prasad Das & Qiang Sun

T1 (Development in Theory and Computational Method) Chairs: Ching-Ming Wei &

Momoji Kubo

T8 (Surface and Interface)

Chairs: Toshihiro Kawakatsu & Su Ying Quek

T3-I-01: Puru Jena T3-I-02: Qian Wang

T3-I-03: Sang Soo Han T3-R-01: Yusuke Noda

T1-I-01: Kaito Takahashi T1-I-02: Satoshi Maeda T1-I-03: Ten-Ming Wu

T1-R-01: Hao Wang

T8-I-01: San Kiong Lai T8-I-02: Chen-Xu Wu

T8-I-03: Akira Nakayama T8-R-01: M. Haris Mahyuddin

12:15-13:30 Lunch @ MANHATTAN II

ACCMS Committee Lunch Meeting II @ BRONX IV

13:30-14:45




Chairs: Gan Chee Kwan & Ding Pan

T1 (Development in Theory and Computational Method)

Chairs: John S Tse & San Kiong Lai


Chairs: Patrick Sit & Akira Nakayama

T3-I-04: Gang Lu T3-I-05: Qiang Sun

T3-I-06: Ranjit Thapa

T1-I-04: Ching-Ming Wei T1-I-05: Duc Nguyen-Manh

T1-I-06: Momoji Kubo

T8-I-04: Chang Wei Sea T8-I-05: Chao-Cheng Kaun

T8-I-06: Su Ying Quek


15:00-16:30




Chairs: Qian Wang & Sang Soo Han


Chairs: Duc Nguyen-Manh & Kaito Takahashi

T6 (Nanostructured Materials)

Chairs: Ten-Ming Wu & Satoshi Maeda

T3-I-07: Gour Prasad Das T3-I-08: Ding Pan T3-I-09: Patrick Sit

T3-R-02: Yun-Wen Chen

T1-I-07: John S Tse T1-I-08: Chee Kwan Gan T1-I-09: Miho Hatanaka

T1-R-02: Keian Noori

T6-I-01: Toshihiro Kawakatsu T6-I-02: Lim Thong Leng

T6-I-03: Tiem Leong Yoon T6-R-01: Jason R. Albia

16:30-18:00 Poster Session @ PRE-FUNCTION AREA

End of DAY 2

12

DAY 3: 10 AUGUST 2017 (Thursday)

08:30-09:15 Plenary Lecture 2 @ MANHATTAN I

Speaker: Kaoru Ohno | Chair: Yuan Ping Feng

09:15-10:20



T3 (Materials for Energy and Environment)

Chairs: Jer-Lai Kuo & Siriporn Jungsuttiwong

T1 (Development in Theory and Computational Method) Chairs: Jian-Tao Wang &

Miho Hatanaka


Chairs: Tanusri Saha-Dasgupta & Ranjit Thapa

T3-I-10: Ying Chen T3-I-11: Talgat Inerbaev

T3-R-03: Hasmerya Maarof

T1-I-10: Muhammad A Majidi T1-I-11: Jeng-Da Chai

T1-R-03: Kuwahata Kazuaki

T6-I-04: Prasenjit Sen T6-I-05: Kombiah Iyakutti

T6-R-02: Aaditya Manjanath

10:20-10:30

Coffee/Tea Break @ PRE-FUNCTION AREA Industry Talks by Sponsors

Anton Paar @ MANHATTAN III Agilent Technologies @ BRONX V

10:30-12:15



T5 (Nanodevices, transport and spintronics)

Chairs: Seiji Yunoki & Chao-Cheng Kaun

T2 (Bioinformatics)

Chairs: Vannajan Sanghiran Lee & Thanyada Rungrotmongkol


Chairs: Prasenjit Sen & Seungwu Han

T5-I-01: Kazunari Yoshizawa T5-I-02: Yu-Chang Chen

T5-I-03: Hannes Raebiger T5-R-01: Jariyanee Prasongkit

T5-R-02: Su Ying Quek

T2-I-01: Yee Siew Chong T2-R-01: Teoh Teow Chong

T2-R-02: Chin Sek Peng T6-I-06: Tanusri Saha-Dasgupta

T6-I-07: Tsutomu Ohtsuki T6-I-08: Alma Dauletbekova

T6-R-03: Ahmad Ranjbar T6-R-04: Maaouia Souissi

T2 (Material informatics) Chairs: Yoshiyuki Kawazoe

T2-I-02: Yuan Ping Feng T2-I-03: Satoshi Watanabe

12:15-13:30 Lunch @ MANHATTAN II

13:30-14:15 Plenary Lecture 3 @ MANHATTAN I

Speaker: Mei-Yin Chou | Chair: Ying Chen

14:15-15:30




Chairs: Talgat Inerbaev & Ryoji Sahara


Chairs: Chai Jeng-Da & Yu-Chang Chen


Chairs: Hannes Raebiger & Satoshi Watanabe

T3-I-12: Hiroshi Mizuseki T3-I-13: Siriporn Jungsuttiwong

T3-I-14: Sang Uck Lee

T1-I-12: Chao-Ping Hsu T1-I-13: Tsuyoshi Miyazaki

T1-I-14: Yanming Ma

T8-I-07: Kenta Hongo T8-I-08: Marvin Albao

T8-I-09: Masanori Tachikawa


16:00-18:05




Chairs: Hisato Yasumatsu & Lau Kah Chun


Chairs: Muhammad A Majidi & Chao-Ping Hsu


Chairs: Kazunari Yoshizawa & Marvin Albao

T3-I-15: Nurbosyn Zhanpeisov T3-I-16: Jer-Lai Kuo

T3-I-17: Aijun Du T3-I-18: Seungwu Han

T3-I-19: Darwin B. Putungan

T1-I-15: Fumio Hirata T1-I-16: Sharifuddin M Zain

T1-I-17: Norio Yoshida T1-I-18: Liang-Yan Hsu

T1-I-19: Hirobumi Mineo

T8-I-10: Nobuyuki Fukui T8-I-11: Seiji Yunoki

T8-I-12: Somesh Kumar B. T8-I-13: Nobuki Ozawa T8-I-14: Ming-Kang Tsai

19:45-21:45 The 7th ACCIS and 9th ACCMS Joint-Banquet & Awards Presentation @ MANHATTAN II

End of DAY 3

13

DAY 4: 11 AUGUST 2017 (Friday)

08:30-10:35




Chairs: Kombiah Iyakutti & Hiroshi Mizuseki

T4 (Nano Biomaterials and Bio-systems)

Chairs: Norio Yoshida & Sharifuddin M Zain


Chairs: Kwang-Ryeol Lee & Katsumi Hagita

T3-I1-20: Hisato Yasumatsu T3-I-21: Yansun Yao

T3-I-22 Yasuteru Shigeta T3-I-23: Kah Chun Lau T3-I-24: Supawadee N.

T4-I-01: Vannajan Sanghiran L. T4-I-02: Masahiro Higashi

T4-I-03: Chutintorn Punwong T4-I-04: Manussada Ratanasak

T4-I-05: Thanyada R.

T6-I-09: Akira Terasaki T6-I-10: Jun Ni

T6-I-11: Kahyun Hur T6-I-12: Masahiko Ichihashi

T6-I-13: Yong Yang


10:45-12:25




Chairs: Nurbosyn Zhanpeisov & Kahyun Hur

T7 (Oxide-based Materials)

Chairs: Rodion Belosludov & Akira Terasaki


Chairs: Chi-Kit Andy Siu & Yasuteru Shigeta

T3-I-25: Yoshiyuki Kawazoe T3-I-26: Ryoji Sahara T3-I-27: Long Dang

T3-R-04: Lin Ken-Ming

T7-I-01: Claudio Cazorla T7-I-02: Kai-Chung Lau T7-I-03: Ryo Maezono T7-I-04: Seungchul Kim

T6-I-14: Katsumi Hagita T6-I-15: Jian-Tao Wang

T6-I-16: Kwang-Ryeol Lee T6-I-17: Mohammad Khazaei

12:25-13:30 Lunch @ PRE-FUNCTION AREA

13:30-15:15




Chairs: Yansun Yao

T7 (Oxide-based Materials)

Chairs: Claudio Cazorla & Kai-Chung Lau


Chairs: Masahiko Ichihashi & Ming-Kang Tsai

T8-I-15: Yasuhiro Senda T8-R-02: Ken-ichi Shudo

T7-I-05: Sirichok Jungthawan T7-I-06: Suwit Suthirakun

T7-R-01: Lim Kok Geng T7-R-02: Adisak Boonchun T7-R-03: Badiur Rahaman

T6-I18: Shigenobu Ogata T6-I-19: Chi-Kit Andy Siu

T6-I-20: Rodion Belosludov T6-R-05: Vijayan Manickam A.

T1 (Development in Theory and Computational Method) Chairs: Ryo Maezono &

Yang Yong

T1-I-20: Woo Youn Kim T1-I-21: Visit Vao-soongnern

T1-R-04: M. M. Sinha

15:15-16:00 Closing session & Awards Presentation @ MANHATTAN I

Announcement of Next ACCMS meetings

End of DAY 4

14

PLENARY SPEAKERS

PLENARY SPEAKER 1

En-Ge WANG University Chair Professor of Physics CAS Member, TWAS Member APS Fellow, IoP (UK) Fellow ( FinstP ), ECWIF (UK) Fellow Deputy President, Chinese Academy of Sciences President Emeritus, Peking University Vice President, the Chinese Physical Society (CPS) Director Emeritus, Beijing National Laboratory for Condensed Matter Physics Director Emeritus, Institute of Physics, Chinese Academy of Sciences School of Physics, Peking University, Beijing 100871, China

Nature of Water on Surface Despite a solid or a liquid water being a ubiquitous substance, it is surprising that some basic questions are still debated. Here using a combination of experimental (cryogenic STM) and theoretical (first-principle electronic structures and molecular dynamics) meth-ods, we systematically studied the unusual structure and dynamics of ice surface at atom-ic scale, and the sub-molecular imagining, clustering and proton transfer mechanisms of water on salt. First, an order parameter, which defines the ice surface energy, is identi-fied. We predict that the proton order-disorder transition, which occurs in the bulk at ~72 K, will not occur at the surface at any temperature below surface melting. In addition, we find that the surface of crystalline ice exhibits a higher than expected concentration of vacancies at the external layer that may contribute to the phenomenon of pre-melting and quasi-liquid layer formation. Second, a STM molecular imaging mechanism based on a subtle control over the tip-molecule coupling is proposed, which allows a sub-molecular level resolution for water molecule. A concerted proton tunneling mechanism is studied within the water tetramer, which is the basic unit to form an extended 2D ice layer by bridging water molecules on NaCl (001). These results shed light on our understanding of water nature on surface. Keywords: water, DFT theory, STM

15

Kaoru Ohno

Professor

Alexander von Humboldt Reseach Scholar

Department of Physics, Graduate School of Engineering

Yokohama National University

Chemical Reactions of Iron Corrosion Iron corrosion is an extremely important scientific and social problem in the world [1]. It is also one of the most important subjects in materials science because it is basically an elec-trochemical process and closely related to electrocatalysis of the oxygen reduction reaction [2,3]. Iron corrosion takes the following three main stages [4]:

2Fe + 2H2O + O2 → 2Fe(OH)2 (1)

4Fe(OH)2 + O2 + 2H2O → 4Fe(OH)3 (2)

2Fe(OH)3 → Fe2O3•nH2O + (3 - n)H2O (3)

As an example of superficial defects, we assume Fe dimers sticking out of Fe(100) surfaces, and investigate the entire stages from first principles using DMol3 [5,6]. The Fe dimer spon-taneously react with O2 and H2O to form Fe2(OH)4, and plays a role of a water splitting cata-lyst, because its on-top space is always vacant and can accept oxygen molecules many times to react with surrounding water molecules. Then, if Fe2(OH)4 molecules are detached from the surface, they react with O2 to form Fe2O(OH)4 without activation barrier, and it reacts with H2O to form Fe2(OH)6 with an activation energy of 0.653eV. If they further dissociate into Fe(OH)3 molecules, they react with each other to form Fe2O3•2H2O with an activation energy of 0.377eV. This work may provide useful information for possible iron corrosion processes in the air with high humidity. Keywords: first-principles, density functional theory, iron hydroxide References

1. Z. Ahmad and N. Fredj, Principles of Corrosion Engineering and Corrosion Control, Butter-worth-Heinemann, Second Ed., Oxford 2017.

2. C.C.L. McCrory, et al., J. Am. Chem. Soc. 137 (2015) 4347. 3. J.Y.C. Chen, et al., J. Am. Chem. Soc. 137 (2015) 15090. 4. M. Pourbaix, Lectures on Electrochemical Corrosion, Springer, 2014. 5. B. Delley, J. Chem. Phys. 92 (1990) 508. 6. B. Delley, J. Chem. Phys. 113 (2000) 7756.

PLENARY SPEAKERS

PLENARY SPEAKER 2

16

Mei-Yin Chou

Vice President of Academia Sinica

Institute of Atomic and Molecular Sciences,

Academia Sinica, Taipei, Taiwan

Computational Studies of Novel Two-Dimensional Materials and Their Heterostructures

It has become possible in recent years to fabricate and manipulate two-dimensional nano-materials in the laboratory that are as thin as one to few atomic layers. The reduced dimen-sionality gives rise to unique physical and chemical properties that differ from those of tradi-tional bulk materials, and intriguing physical properties have been found in these few-layer systems. Computational studies have played a central role in understanding and predicting these novel properties. In this talk, I will focus on a few representative systems, including graphene systems and monolayers of transition metal dichalcogenides that exhibit proper-ties ranging from normal semiconductors to charge density waves to superconductivity. I will report on our recent theoretical and computational studies to explore the connections among charging, lattice distortion, electronic properties, charge density waves, and super-conductivity. In addition, I will discuss how the Moiré patterns in van der Waals heterostruc-tures modify the local electronic properties and structural parameters [1,2]. Keywords: two-dimensional materials, van der Waals heterostructures, graphene, and transition metal dichalcogenides References

1. Zhang, Q. et al. 2016. Nature Communications 7: 13843. 2. Zhang, C. et al. 2017. Science Advances 3: e16001459.

PLENARY SPEAKER 3

PLENARY SPEAKERS

17

TECHNICAL PROGRAM

Presentations Guidelines

Plenary / Invited / Oral Presentations

• If you use the laptop provided by the Secretariat,

• the presentation file must be compatible with MS Windows and Power-

Point

• please transfer the presentation file on USB stick and submit it to the

operator of each presentation room at least 10 minutes before each ses-

sion starts

• You can also use your own laptop for your presentation.

• Plenary lectures will be in Manhattan Ballroom I.

• Invited and Oral Presentations will be running in parallel in Manhanttan I,

Bronx I, and Bronx II.

• Presentation time (in minutes) is as follow:

Poster Presentations

• Poster Session (16:30 - 18:00 on 9 August, 2017)

• Poster Presenters must be with their poster during Poster Session.

• Physical

• Poster Boards are located at the Pre-Function area in front of the con-

ference halls (see Floor Plan in Page 9).

• Poster size must be not bigger than A0 (W841 x H1189 mm) or (W33.1

x H46.8 in)

• Posters must be printed before the conference.

• Double sided velcro tape will be provided.

• Timing

• Confirm your poster presentation number as shown in Poster Presenta-

tion Schedule (Page 33).

• You may set up your poster from 20:00 on Tuesday, 8 August, 2017.

• Posters must be ready by 14:00 on the Poster Day.

• All posters must be removed by 16:00 on Thursday, 10 August, 2017.

Plenary Invited Oral

Presentation time 35 20 13

Q & A time 10 5 2

Total (minutes) 45 25 15

18

Presentation Awards

The organizing committee is glad to announce that several presentation

awards are offered to recognize and encourage the outstanding student and

young researcher presentations within the scopes of ACCMS-9 meeting. The

presentation awards are open to all young researchers and students partici-

pants presenting at the meeting.

There will be two categories of awards:

Best Presentation Awards

• Two best presentation awards are offered for outstanding oral presenta-

tions by students and young researchers attending the ACCMS-9 meet-

ing.

• One of the two winners will be chosen, and honored with a “best

presentation” plaque.

• The awards are selected by panel of judges from the oral presenters.

• The winners will be announced during the Closing Session @ Manhattan I

(11 August 2017).

• Awards include cash prizes, certificates and other gifts.

• Cash prizes are generously sponsored by the founder of ACCMS

(Professor Yoshiyuki Kawazoe, Tohoku University)

• The presentation plaque is sponsored by the American Chemical

Society (Malaysia Chapter)

• Other gifts: a book voucher sponsored by Wiley, Berjaya Time

Square in-door Theme Park Coupon and souvenir by the KL Tour-

ism Bureau

Best Poster Awards (Kawazoe prizes)

• Three best poster awards are offered for outstanding poster presentations

by students attending the ACCMS-9 meeting.

• One of the three winners will be chosen, and honored with a “best

poster” plaque.

• The awards are selected by panel of judges from the poster presenters.

• The winners will be announced during the Conference Banquet (10 Au-

gust 2017).

• Awards include Kawazoe prizes, certificates and other gifts.

• Kawazoe prizes include cash prizes and books

• The prizes are generously sponsored by the founder of AC-

CMS (Professor Yoshiyuki Kawazoe, Tohoku University)

• The presentation plaque is sponsored by the American Chemical

Society (Malaysia Chapter)

• Other gifts: a book voucher sponsored by Wiley, Berjaya Time

TECHNICAL PROGRAM

19

TECHNICAL PROGRAM

Topic Abbreviation

T1 Development in theory and computational method

T2 Bioinformatics and materials informatics

T3 Materials for energy and environment

T4 Nano biomaterials and biosystems

T5 Nanodevices, transport and spintronics

T6 Nanostructured materials

T7 Oxide-based materials

T8 Surface and interface

Chair 9 AUGUST 2017 (Wednesday)

09:00-09:50 Plenary Lecture 1: En-Ge Wang

“Nature of Water on Surface”

Puru Jena

10 AUGUST 2017 (Thursday) Chair

08:30-09:15 Plenary Lecture 2: Kaoru Ohno

“Chemical Reactions of Iron Corrosion”

Yuan Ping Feng

13:30-14:15 Ying Chen

Plenary Lecture 3 : Mei-Yin Chou

“Computational Studies of Novel Two-Dimensional Materials and Their Heterostructures”

Plenary Lectures @ MANHATTAN I

20

TECHNICAL PROGRAM

Session I (90 minutes) 10:45-12:15 9 AUGUST 2017 (Wednesday)

MANHATTAN I

T3 (Materials for Energy and Environment) Chair

10:45-11:10 T3-I-01 Puru Jena, “Modified Perovskites for Solar Cells and Li-ion Batteries”

Gour Prasad

Das 11:10-11:35 T3-I-02

Qian Wang, “Metallic Carbon and Its Applications in Lithium Batteries”

11:35-12:00 T3-I-03 Sang Soo Han, “Reactive Force Field Paradigm for Design of Anodes and Electrolytes of Li-ion Bat-teries“

Qiang Sun

12:00-12:15 T3-R-01 Yusuke Noda, “Li-ion conduction mechanism in Li-rich NASICON-type solid electrolyte: DFT-based molecular dynamics simulations”

BRONX I

T1 (Development in Theory and Computational Method) Chair

10:45-11:10 T1-I-01 Kaito Takahashi, “How Does Vibrational Motion Effect the Electron Detachment from Monohydrated Halide Anion” Ching-Ming

Wei

11:10-11:35 T1-I-02 Satoshi Maeda, “Artificial Force Induced Reaction Method for Systematic Exploration of Reaction Pathways in Molecules and Materials”

11:35-12:00 T1-I-03 Ten-Ming Wu, “Analysis of local bond-orientational order for liquid gallium at ambient pressure”

Momaji Kubo

12:00-12:15 T1-R-01 Hao Wang, “local-energy and local-stress analysis of tensile behaviours of tilt grain boundaries in Al and Cu”

BRONX II

T8 (Surface and Interface) Chair

10:45-11:10 T8-I-01

San Kiong Lai, “Understanding Bi- and Triple Phases in Coexistence in a Mixture of a Depletion Agent of Platelets and Neutral Hard-sphere Col-loids”

Toshihiro

Kawakatsu

11:10-11:35 T8-I-02 Chen-Xu WU, “Topological Dependence of Poly-mer Brushes”

11:35-12:00 T8-I-03 Akira Nakayama, “First-Principles Simulations of Catalytic Reactions at the Liquid/Ceria Interface”

Su Ying Quek

12:00-12:15 T8-R-01

Muhammad Haris Mahyuddin, “Theoretical In-vestigation of Methane Hydroxylation over the Iso-electronic [FeO] 2+ - and [MnO] + -Zeolites Activat-ed by N2O”

21

TECHNICAL PROGRAM

BRONX II


13:30-13:55 T8-I-04 Chang Wei Sea, “Control of the Electronic Proper-ties in Self-Assembled Heteroepitaxial Nanostruc-tures”

Patrick Sit

13:55-14:20 T8-I-05 Chao-Cheng Kaun, “Layer-Separable and Gap-Tunable Topological Insulators”

14:20-14:45 T8-I-06 Su Ying Quek, “Energy Level Alignment at Hybrid-ized Organic-Metal Interfaces: The Role of Many-Electron Effects”

Akira

Nakayama

BRONX I


13:30-13:55 T1-I-04 Ching-Ming Wei, “Expedite random structure searching using objects from a Wyckoff position”

John S Tse

13:55-14:20 T1-I-05 Duc Nguyen-Manh, “Revisited Theory for High-Entropy Alloys from Ab-initio Thermodynamic Inte-gration Method”

14:20-14:45 T1-I-06

Momoji Kubo, “Supercomputer Post-K Project “Challenge of Basic Science – Exploring Extremes through Multi-Physics and Multi-Scale Simulations” “

San Kiong

Lai

Session 2 (75 minutes) 13:30-14:45 9 AUGUST 2017 (Wednesday)

MANHATTAN I


13:30-13:55 T3-I-04 Gang Lu, “Exciton Dynamics in Organic and Perov-skite Photovoltaics – A Large-Scale TDDFT Study”

Gan Chee

Kwan

13:55-14:20 T3-I-05 Qiang Sun, “Computational Design of Low-Dimensional Materials for CO2 Conversion”

14:20-14:45 T3-I-06 Ranjit Thapa, “Materials for energy applications: Solar absorber layer and anode materials for LiB’s “

Ding Pan

22

Session 3 (90 minutes) 15:00-16:30 9 AUGUST 2017 (Wednesday)

MANHATTAN I


15:00-15:25 T3-I-07 Gour Prasad Das, “Carbon Based Nanostructures as Metal-free Catalysts: Some Case Studies”

Qian Wang

15:25-15:50 T3-I-08 Ding Pan, “First-principles Raman spectroscopy of dissolved carbon in water under extreme conditions”

15:50-16:15 T3-I-09 Patrick Sit, “Ab Initio Study of the Degradation of the Hybrid Inorganic-organic Perovskite Materials”

Sang Soo

Han

16:15-16:30 T3-R-02 Yun-Wen Chen, “Electronic Properties of Hybrid Hal-ide Perovskites MAPbI3 under Strain”

BRONX I


15:00-15:25 T1-I-07 John S Tse, “Thermal Conductivity of Solids from First Principles Molecular Dynamics Calculations” Duc

Nguyen-

Manh 15:25-15:50 T1-I-08 Chee Kwan Gan, “ First-principles determination of thermal expansion coefficients of metal chalcogeni-des and transition metal dichalcogenides”

15:50-16:15 T1-I-09 Miho Hatanaka, “Computational study on the thermo-sensitivity of the emission intensities from lanthanide materials”

Kaito

Takahashi

16:15-16:30 T1-R-02 Keian Noori, “Pressure-Induced Phase Transitions of Bulk Black Phosphorus and Few-Layer Phosphorene from First Principles”

BRONX II

T6 (Nanostructured Materials) Chair

15:00-15:25 T6-I-01 Toshihiro Kawakatsu, “Mesoscopic simulations on phase separation of polymer/membrane systems”

Ten-Ming

Wu

15:25-15:50 T6-I-02 Lim Thong Leng, “Thermal properties and ground-state structures of pure and alloy nanoclusters via molecular dynamics simulation”

15:50-16:15 T6-I-03 Tiem Leong Yoon, “Molecular dynamics simulations of nano wetting of Lennard-Jones droplets”

Satoshi

Maeda

16:15-16:30 T6-R-01 Jason R. Albia, “Modeling and simulation of nuclea-tion and growth of one-dimensional nanowires: a ki-netic Monte Carlo Approach”

TECHNICAL PROGRAM

23

TECHNICAL PROGRAM

Session 4 (65 minutes) 09:15-10:20 10 AUGUST 2017 (Thursday)

MANHATTAN I


09:15-09:40 T3-I-10 Ying Chen, “Origin of Stability and Mixing Fea-ture of Binary Systems Relevant to Multi-component Phase in Nd-Fe-B”

Jer-Lai Kuo

09:40-10:05 T3-I-11 Talgat Inerbaev, “Spin-Resolved and Non-Collinear Charge Dynamics in Functionalized Semiconductors”

10:05-10:20 T3-R-03 Hasmerya Maarof, “Proton Transfer In ropyl-sulfonic acid fucntionalized-ZSM 5”

Siriporn Jungsutti-

wong

BRONX I


09:15-09:40 T1-I-10 Muhammad A. Majidi, “Approximate Computa-tional Approaches for Strongly-Correlated Sys-tems” Jian-Tao

Wang

09:40-10:05 T1-I-11 Jeng-Da Chai, “Recent Advances in Thermally-Assisted-Occupation Density Functional Theory (TAO-DFT) ”

10:05-10:20 T1-R-03 Kuwahata Kazuaki, ”Theoretical estimation of the activation energy of H + CO on ice surface”

Miho

Hatanaka

BRONX II


09:15-09:40 T6-I-04 Prasenjit Sen, “Computational Design of a Ro-bust Anti-ferromagnetic Semiconductor” Tanusri

Saha-

Dasgupta 09:40-10:05 T6-I-05

Kombiah Iyakutti, “A first principle computa-tional study of van der Waals hetrostructures: BN-Gr, MoS2 -Gr, WS2 -Gr”

10:05-10:20 T6-R-02 Aaditya Manjanath, “Defective pentagraphene nanoribbons”

Ranjit Thapa

24


T5 (Nanodevices, transport and spintronics) Chair

MANHATTAN I

10:30-10:55 T5-I-01 Kazunari Yoshizawa, “Frontier Orbital Views of Electron Transport in Molecules”

Seiji Yunoki

10:55-11:20 T5-I-02 Yu-Chang Chen, “Effect of Local Cooling in Nanoscale Junction”

11:20-11:45 T5-I-03 Hannes Raebiger, “Engineering hole localiza-tion in magnetic semiconductors”

Chao-Cheng

Kaun 11:45-12:00 T5-R-01

Jariyanee Prasongkit, “Highly sensitive na-nosensors based on two-dimensional nano-materials”

12:00-12:15 T5-R-02 Su Ying Quek, “Energy Barriers and Contact Resistances in 2D Materials”

BRONX I

T2 (Bioinformatics) Chair

10:30-10:55 T2-I-01

Yee Siew Chong, “Application of Computational Approaches for Domain Antibodies Design against HSP16.3 from Mycobacterium tubercu-losis”

Vannajan

Sanghiran

Lee

10:55-11:10 T2-R-01 Teoh Teow Chong, “Molecular docking of bio-active compounds from Ganoderma sp. as po-tential HIV-1 gp120 attachment inhibitors”

11:10-11:25 T2-R-02 Chin Sek Peng, “Exploring The Binding Pocket Of Dengue 2 Envelope Protein: Insight From The Molecular Dynamics Study”

Thanyada R.

T2 (Material informatics) Chair

11:25-11:50 T2-I-02 Yuan Ping Feng, “Towards a Genome for Ad-vanced Two Dimensional Materials”

Yoshiyuki

Kawazoe 11:50-12:15 T2-I-03

Satoshi Watanabe, “Ion Migration Behaviors in Amorphous Oxides Studied Using Neural Net-work Interatomic potentials”

BRONX II


10:30-10:55 T6-I-06 Tanusri Saha-Dasgupta, “Controlling Mag-netism In And On Carbon Materials: A Tale Of Two Stories”

Prasenjit

Sen 10:55-11:20 T6-I-07 Tsutomu Ohtsuki, “Radiochemical study and MD simulation for endohedral fullerenes”

11:20-11:45 T6-I-08 Alma Dauletbekova, “Formation of Zn Nano-precipitates in SiO2 /Si Track Templates: Experi-ment and Computer Simulation” Seungwu

Han

11:45-12:00 T6-R-03 Ahmad Ranjbar, “Magnetism in Cr-based MAX phases and their derived 2D MXenes”

12:00-12:15 T6-R-04 Maaouia Souissi, “Effect of metal site occupan-cy in the stability of Cr23-xFexC6 (x = 0-23) car-bide phases”

TECHNICAL PROGRAM

25

TECHNICAL PROGRAM


MANHATTAN I


14:15-14:40 T3-I-12 Hiroshi Mizuseki, “Theoretical Investigation on Functionalized Carbon Materials”

Talgat

Inerbaey 14:40-15:05 T3-I-13

Siriporn Jungsuttiwong, “Effect of Platinum Decorated Carbon Nanocones on Hydrogen Storage Reactions”

15:05-15:30 T3-I-14

Sang Uck Lee, “Theoretical Investigations on Electrocatalytic Activities of Carbon-based Nanostructures for Energy Devices: HER/OER/ORR/IRR”

Ryoji Sahara

BRONX I


14:15-14:40 T1-I-12 Chao-Ping Hsu, “Electronic coupling and rates for Singlet Fission”

Chai Jeng-

Da 14:40-15:05 T1-I-13

Tsuyoshi Miyazaki, “Linear-scaling DFT study of nano-scale materials with the CONQUEST code”

15:05-15:30 T1-I-14 Yanming Ma, “Materials Structure Prediction via Swarm Intelligence Algorithms”

Yu-Chang

Chen

BRONX II


14:15-14:40 T8-I-07 Kenta Hongo, “Ab initio evaluations of Hamaker constants”

Hannes

Raebiger

14:40-15:05 T8-I-08 Marvin Albao, “Temperature Programmed De-sorption Of CO On W(100): Uncovering The Nature Of The Desorption Peaks Above 800 K”

15:05-15:30 T8-I-09 Masanori Tachikawa, “Theoretical study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules”

Satoshi

Watanabe

26


MANHATTAN I


16:00-16:25 T3-I-15 Nurbosyn U. Zhanpeisov, “Mixed Metal Oxide Based Metal-Organic Framework Structures: A The-oretical DFT Study” Hisato

Yasumatsu

16:25-16:50 T3-I-16 Jer-Lai Kuo, “Computational Material Design of Two Dimensional Materials and Their Energy Applica-tions”

16:50-17:15 T3-I-17 Aijun Du, “Computational Design of 2D Materials for Hydrogen Production, Solar Cell and Carbon Dioxide Conversion”

Lau Kah

Chun 17:15-17:40 T3-I-18

Seungwu Han, “Computational Study of Hydrogen Evolution Reaction on Defective Two-dimensional Transition Metal Dichalcogenides”

17:40-18:05 T3-I-19 Darwin B. Putungan, “Materials for Energy Conver-sion and Storage: The Role of Ab-initio Random Structure Searching”

BRONX I


16:00-16:25 T1-I-15 Fumio Hirata, “Structural Fluctuation of Protein and Anfinsen’s Dogma”

Muhammad

A Majidi 16:25-16:50 T1-I-16

Sharifuddin M Zain, “A new approach on the pro-cess of proton transfer during ribosomal peptide bond formation”

16:50-17:15 T1-I-17 Norio Yoshida, “Statistical mechanics theory of solv-ation of biomolecules”

Chao-Ping

Hsu 17:15-17:40 T1-I-18

Liang-Yan Hsu, “Plasmon-Coupled Resonance En-

ergy Transfer”

17:40-18:05 T1-I-19 Hirobumi Mineo, “Unidirectional pi-electron Rota-tions In Low-Symmetry Aromatic Ring Molecules In-duced By Two Linearly-Polarized Stationary Lasers”

TECHNICAL PROGRAM

27

TECHNICAL PROGRAM

BRONX II


16:00-16:25 T8-I-10 Nobuyuki Fukui, “Geometry Control of Supported Pt N Cluster on Si Substrate by Cluster Impact Deposi-tion”

Kazunari

Yoshizawa

16:25-16:50 T8-I-11 Seiji Yunoki, “Emergence of massless Dirac disper-sion in graphene on Ni (111) surface: A DFT + CPT study”

16:50-17:15 T8-I-12 Somesh Kumar B., “First Principles Molecular Dy-namics study for oxidation on Ti surface at elevated temperature”

Marvin Albao 17:15-17:40 T8-I-13

Nobuki Ozawa, ”First-Principles Calculation of Impu-rity Adsorption on Pt-based Materials for Polymer Electrolyte Fuel Cell Anode“

17:40-18:05 T8-I-14 Ming-Kang Tsai, “Solvation Dynamics of CO2 (g) by Monoethanolamine at the Gas–Liquid Interface: A Molecular Mechanics Approach“


28


MANHATTAN I


08:30-08:55 T3-I-20 Hisato Yasumatsu, “Prominent Catalytic Activity by Pt Clusters Bound to Si Substrate in CO Oxida-tion and NO Reduction” Kombiah

Iyakutti

08:55-09:20 T3-I-21 Yansun Yao, “New Structure of Hydrogen Sulfide (H2S) under Pressure”

09:20-09:45 T3-I-22 Yasuteru Shigeta, “Triplet-triplet Annihilation Pro-cesses of 9,10-diphenylanthracene in solution”

Hiroshi Mizuseki

09:45-10:10 T3-I-23 Kah Chun Lau, “Atomistic Simulation In Li-S Bat-tery”

10:10-10:35 T3-I-24 Supawadee Namuangruk, “Computational design of catalyst and adsorbent for pollutant removals”

BRONX I

T4 (Nano Biomaterials and Biosystems) Chair

08:30-08:55 T4-I-01 Vannajan Sanghiran Lee, “Concern on Dynamics in Protein Design”

Norio

Yoshida 08:55-09:20 T4-I-02

Masahiro Higashi, “Toward Quantitative Under-standing of Excitation Energy Transfer in Light-Harvesting Complexes”

09:20-09:45 T4-I-03 Chutintorn Punwong, “Direct QM/MM Simula-tions of Excited State Dynamics of Photoactive Molecules”

Sharifuddin

M Zain 09:45-10:10 T4-I-04

Manussada Ratanasak, “Exploring the Enantiose-lective Mechanism of Chiral Materials Based Poly(quinoxaline-2,3- diyl)s for Asymmetric Hydrosilyla-tion of Styrene”

10:10-10:35 T4-I-05 Thanyada Rungrotmongkol, “In Silico Screening for Potent HCV Inhibitors”

TECHNICAL PROGRAM

BRONX II


08:30-08:55 T6-I-09 Akira Terasaki, “Electronic Structures of Transi-tion-Metal-Doped Silver Clusters Probed by Chemical Reaction” Kwang-

Ryeol Lee

08:55-09:20 T6-I-10 Jun Ni, “Electronic and superconducting proper-ties of boron based nanostructures”

09:20-09:45 T6-I-11 Kahyun Hur, “Controlling Wave Transport In Peri-odic And Quasiperiodic Structures”

Katsumi

Hagita

09:45-10:10 T6-I-12 Masahiko Ichihashi, “Adsorption of CO2 and H2 onto Copper-based Clusters”

10:10-10:35 T6-I-13 Yong Yang, “Chemical reaction directed oriented attachment: from precursor particles to new sub-stances”

29

TECHNICAL PROGRAM

MANHATTAN I


10:45-11:10 T3-I-25 Yoshiyuki Kawazoe, “Magnetostriction Power Generation - Energy Harvesting Material for Bat-tery-less IoT System” Nurbosyn

Zhanpeisov

11:10-11:35 T3-I-26 Ryoji Sahara, “Theoretical investigation of the phase stability and elastic property in Ti-X alloys”

11:35-12:00 T3-I-27 Long Dang, “Energy Harvesting Process and Me-chanical Mechanism of Nanocomposite in Organic Solar Cells” Kahyun

Hur

12:00-12:15 T3-R-04

Lin Ken-Ming, “A Comparison of Thermoelectric Properties for Simulation Results and Experiment Data of Bulk Silicon”

BRONX I

T7 (Oxide-based Materials) Chair

10:45-11:10 T7-I-01 Claudio Cazorla, “Vacancies Job in Oxide Perov-skite Thin Films”

Rodion

Belosludov 11:10-11:35 T7-I-02

Kai-Chung Lau, “Theoretical Study of Mecha-nisms for Oxygen Generation by Ferrate(VI) and Ferrate(VII)”

11:35-12:00 T7-I-03 Ryo Maezono, “Phonon-induced superlattice structures in titanium-oxypnictides superconduc-tors” Akira

Terasaki

12:00-12:25 T7-I-04 Seungchul Kim, “Simulation-aided Impurity Engi-neering for Metal Oxides”

BRONX II


10:45-11:10 T6-I-14

Katsumi Hagita, “Nano Structure Dependence on Stress Strain Relation of Filler Filled Polymer Nano-Composites by Coarse Grained Molecular Dynam-ics Simulation” Chi-Kit

Andy Siu

11:10-11:35 T6-I-15 Jian-Tao Wang, “Carbon Allotropes Comprising Phenyl Rings and Acetylenic Chains in sp+sp2 Hybrid Networks”

11:35-12:00 T6-I-16 Kwang-Ryeol Lee, “Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Bi-axial Strain” Yasuteru

Shigeta

12:00-12:25 T6-I-17 Mohammad Khazaei, “Electronic Properties of MAX Phases and MXenes”


30

TECHNICAL PROGRAM

MANHATTAN I


13:30-13:55 T8-I-15 Yasuhiro Senda, “Computer Simulation for Atom-ic Force Microscopy using Coupling Method”

Yansun Yao

13:55-14:10 T8-R-02 Ken-ichi Shudo, “Theoretically Quantitative Esti-mation of Core-level Shift of Metal/Semiconductor Surfaces Accounting for Experiments”


14:10-14:35 T1-I-20 Woo Youn Kim, “Accurate simulation of excited

states using hybrid density functionals” Ryo Maezono

14:35-15:00 T1-I-21 Visit Vao-soongnern, “Development a multiscale simulation method to study of amorphous poly-meric materials”

Yang Yong

15:00-15:15 T1-R-04

M. M. Sinha, “Lattice Dynamical Properties of the Rare-Earth Dihydrides XH2 (X=Sc, Y, and La)“

BRONX I

T7 (Oxide-based Materials) Chair

13:30-13:55 T7-I-05 Sirichok Jungthawan, “Quartic Anharmonicity and Negative Thermal Expansion of ReO3”

Claudio

Cazorla 13:55-14:20 T7-I-06

Suwit Suthirakun, “Theoretical Investigation of H2 Oxidation on the Sr2Fe1.5Mo0.5O6 (001) Perov-skite Surface under Anodic Solid Oxide Fuel Cell Conditions”

14:20-14:35 T7-R-01

Kok-Geng Lim, “Effect of composition, electro-static coupling and interface intermixing on ferroe-lectric properties of BaTiO3/BaxSr1-xTiO3 superlat-tices”

Kai-Chung Lau 14:35-14:50 T7-R-02

Adisak Boonchun, “Energetics of Native Defects in Anatase TiO2: a Hybrid Density Functional Study”

14:50-15:05 T7-R-03 Baidur Rahman, “Electronic Structure and Micro-scopic Model of LiCu2VO4(OH)2”


31

TECHNICAL PROGRAM

BRONX II


13:30-13:55 T6-I-18 Shigenobu Ogata, “Predictive Multiscale Model-ing of Deformation and Strength of Nanostruc-tured Structural Materials”

Masahiko

Ichihashi

13:55-14:20 T6-I-19 Chi-Kit Andy Siu, “Migrations of Radical Sites in Tyrosine-containing Peptide Radical Cations and Their Dissociations in the Gas Phase”

14:20-14:45 T6-I-20 Rodion Belosludov, “Design of Porphyrin-based Functional Nanoporous Materials”

Ming-Kang

Tsai 14:45-15:00 T6-R-05

Vijayan Manickam Achari, “Epimeric and ano-meric relationship of octyl-α-D-gluco/galactosides: Insight from density functional theory and atom in molecules studies”


32

POSTER PRESENTATION

Poster ID

Tittle, Author & Affiliation

PS-01

Molecular Dynamics Simulation Studies Of Structure And Dynamics Of Poly(acrylic) Acid In Semidilute Concentration Regime Abhishek Kumar Gupta Indian Institute of Technology (IIT) Madras, IN

PS-02

Atomic Scale Behavior, Growth Morphology and Magnetic Properties of CoO on MgO(100) Surface: A Density Functional Study Ala Omar Hasan Zayed University of Malaya, MY

PS-03 Strong Adsorption of CO at Edge Sites of Planar-type B13 Clusters Alexandra Santos-Putungan University of the Philippines, PH

PS-04

Theoretical Optimization of Symmetrical and Unsymmetrical Organic Dyes for Dye-Sensitized Solar Cell Applications Ameerul Hazeeq Bin Hashim University of Malaya, MY

PS-05

Composition Control Growth of In2O3/W2N Nanostructure Composites by Nitrogen Plas-ma Assisted In-Situ Thermal Annealing for Enhanced Photoelectrochemical Perfor-mance Azianty Saroni University of Malaya, MY

PS-06 Video Visualization from Molecular Dynamics Simulations Bilal Aftab Usman University of Malaya, MY

PS-07

Theoretical Evaluation of the Relationships between Structure and Charge Transport Properties in Organic Devices Byeongsun Jun Hanyang Universit, KR

PS-08 Bandgap Engineering of Transition Metal Dichalcogenides Chi Ho Lee Hanyang Universit, KR

PS-09

Molecular Interaction Study of Various Flavonoid Compounds with DENV2 NS2B-NS3 Protease Erma Fatiha Binti Muhammad Universiti Sains Malaysia, MY

PS-10 First-principles study on charge trap in nitrogen-deficient amorphous Si3N4 Gijae Kang Seoul National University, KR

PS-11

In Silico Mechanistic study of Proton Transfer Reaction During Ribosomal Peptide Bond Formation Hadieh Monajemi University of Malaya, MY

PS-12 MD and 3D-RISM Study on the Domain-Swapped Cytochrome c Oligomer Hideyoshi Motoki University of the Ryukyus, JP

PS-13 First-principles calculations of hyperfine structures with TOMBO Ver.2 Hiroyuki Terada Yokohama National University, JP

33

POSTER PRESENTATION

Poster ID


PS-14

Molecular Orientation and Hole Carrier Transport in Vapor-deposited OLED: Multiscale Simulation Study Hochul Song Seoul National University, KR

PS-15

Use of Bond-order Empirical Potentials in the Study of Lowest Energy Structures of Car-bon Clusters Icuk Setiyawati National Central University, TW

PS-16 XPS signatures of surface terminations on LaAlO3/SrTiO3 by first principles calculations Ittipon Fongkaew Suranaree University of Technology, TH

PS-17 First-Principles Calculations on Ternary Alloy AlkTilNim Nanoclusters Koh Pin Wai Universiti Sains Malaysia, MY

PS-18

The Role of Stone-Wales Mechanism in Self-assembly Mechanism of Annealed Carbon Peapod System Lee Thong Yan Universiti Sains Malaysia, MY

PS-19 DFTB calculation for boron clusters Lian Ming Huei Universiti Sains Malaysia, MY

PS-20

A Thermodynamics Model of Phase Transitions in Antiferroelectric-Ferroelectric Superlat-tices Lum Chia Yuee University of Malaya, MY

PS-21

Atomistic Mechanism on Super-Low Friction of Carbon Nitride Thin Films by Tight-Binding Quantum Chemical Molecular Dynamics Simulations Miho Nakamura Tohoku University, JP

PS-22

3D-QSAR CoMSIA and In-silico Docking Studies of Selected Bioactive Peptide as Poten-tial Candidate for Diphtheria Anti Toxin Najib bin Zainal Abidin Universiti Putra Malaysia, MY

PS-23

Formation of Environmentally-Persistent Free Radicals (EPFR) on α-Al2O3. Different hydroxyl coverage Niveen Waleed Assaf Murdoch University, AU

PS-24 A Theoretical Approach to Silicon Carbide High Temperature-CVD Reaction Norikazu Hosokawa Denso Corporation, JP

PS-25

Investigations of Ag Nanoparticles Decorated Ni Silicide Nanowires As An Active Site for Basidiomycetes DNA Detection Nur Fatin Farhanah Binti Nazarudin University of Malaya, MY

PS-26 First-principles Study of Hydrogen Adsorption on Li-dispersed Two-dimensional C2N Pongdet Netrattana Kasetsart University, TH

34

PS-27

Influence of colorimetric chemosensor based on semicarbazone Prawonwan Thanakit King Mongkut’s Institute of Technology, TH

PS-28 Promising Carbon Allotropes as Anode Material for Li-Ion Battery Rajkamal A SRM University, IN

PS-29 First-Principles Investigation of Stable AlxIn1-xN Compounds Robin Chang Yee Hui Universiti Sains Malaysia, MY

PS-30 Modeling the Probe-Tack Test on Adhesives Using Smoothed Particle Hydrodynamics Shinobu Sekine Tohoku University, JP

PS-31

Theoretical study of homogeneous vertical MoS2 p-n junction and application as an efficient hydrogen evolution reaction catalyst Sungwoo Kang Seoul National University, KR

POSTER PRESENTATION

Poster ID


PS-32 Implementation of the Spin-orbit coupling correction to TOMBO Code Takeru Nakashima Yokohama National University, JP

PS-33

Theoretical investigation of magnetic property of single layer MOF nanosheets com-posed of transition–metallated porphyrin derivative Takuma Sumiya Yokohama National University, JP

PS-34

Spin-dependent Band Structures of LaMO3 (M=Mn, Fe, Cr) Using First-principles Calcu-lations Takuya Okugawa Yokohama National University, JP

PS-35

Energy Bands Tuning of AuNPs/SrTiO3: Effect of Metal Sizes and Substrate Orienta-tions on the Electronic Properties Tan Kok Hong Monash University Malaysia, MY

PS-36 Electrons Mediate The Gas-Phase Oxidation of Formic Acid with Ozone Tang Wai Kit City University of Hong Kong, HK

PS-37

First-Principles Study of Electronic and Optical Properties of Alkali Metal Intercalated Transition Metal Dichalcogenides Thanundon Kongnok Suranaree University of Technology, TH

PS-38 Calculation of photo-absorption spectra in many body perturbation theory without BSE Tomoharu Isobe Yokohama National University, JP

PS-39

Dynamics Governed Specificity of DARPins towards ERK2 Loops: Elastic Network Model (ENM) and Molecular Dynamics (MD) Simulations. Vertika Gautam University of Malaya, MY

35

POSTER PRESENTATION

Poster ID


PS-40

Binding of Designed Ankyrins to Dengue Envelope Protein from Molecular Dynamics Simulations and Gaussian Network Model Wei Lim Chong University of Malaya, MY

PS-41 Development of neural network interatomic potential and training data analysis Wonseok Jeong Seoul National University, KR

PS-42 Electronic Band Structures of LiGaO2

under Pressure: First Principles Study

Wutthigrai Sailuam Suranaree University of Technology, TH

PS-43 Electronic and Optical Properties of Few-Layer Gd2C-Graphene Heterostructures Xu Run Run National University of Singapore, SG

PS-44

Correlation between molecular polar surface area and bioferroelectricity in DNA and RNA nucleobases Yam See Chuan University of Malaya, MY

PS-45 First-principles studies on halogenated monolayer antimony Yeoh Keat Hoe University Tunku Abdul Rahman, MY

PS-46

Comparative Studies of Physical Properties of Heptazine, Striazine Sheets with Embed-ded Transition Metal Atoms Yusuf Zuntu Abdullahi Universiti Sains Malaysia, MY

36

LIST OF INVITED PRESENTATIONS Invited

Speaker ID Tittle, Author & Affiliation

T1 (Development in theory and computational method)

T1-I-01

How Does Vibrational Motion Effect The Electron Detachment From Monohydrated Halide Anion Kaito Takahashi Academia Sinica, TW

T1-I-02

Artificial Force Induced Reaction Method For Systematic Exploration Of Reaction Pathways In Molecules And Materials Satoshi Maeda Hokkaido University, JP

T1-I-03

Analysis Of Local Bond-Orientational Order For Liquid Gallium At Ambient Pressure Ten-Ming Wu National Chiao-Tung University, TW

T1-I-04 Expedite Random Structure Searching Using Objects From A Wyckoff Position Ching-Ming Wei Academia Sinica, TW

T1-I-05

Revisited Theory For High-Entropy Alloys From Ab-Initio Thermodynamic Integration Method Duc Nguyen-Manh United Kingdom Atomic Energy Authority, UK

T1-I-06

Supercomputer Post-K Project “Challenge Of Basic Science – Exploring Extremes Through Multi-Physics And Multi-Scale Simulations” Momoji Kubo Tohoku University, JP

T1-I-07 Thermal Conductivity Of Solids From First Principles Molecular Dynamics Calculations John S. Tse University of Saskatchewan, CA

T1-I-08

First-Principles Determination Of Thermal Expansion Coefficients Of Metal Chalco-genides And Transition Metal Dichalcogenides Chee Kwan Gan Institute of High Performance Computing Singapore, SG

T1-I-09

Computational Study On The Thermosensitivity Of The Emission Intensities From Lanthanide Materials Miho Hatanaka Nara Institute of Science And Technology, JP

T1-I-10 Approximate Computational Approaches For Strongly-Correlated Systems Muhammad Aziz Majidi Universitas Indonesia, ID

T1-I-11

Recent Advances In Thermally-Assisted-Occupation Density Functional Theory (Tao-Dft) Jeng-Da Chai National Taiwan University, TW

T1-I-12 Electronic Coupling And Rates For Singlet Fission Chao-Ping Hsu Academia Sinica, TW

37

LIST OF INVITED PRESENTATIONS

T1-I-13 Linear-Scaling Dft Study Of Nano-Scale Materials With The Conquest Code Tsuyoshi Miyazaki National Institute For Materials Science, JP

T1-I-14 Materials Structure Prediction Via Swarm Intelligence Algorithms Yanming Ma Jilin University, CN

T1-I-15 Structural Fluctuation Of Protein And Anfinsen’s Dogma Fumio Hirata Toyota Physical And Chemical Research Institute, JP

T1-I-16

A New Approach On The Process Of Proton Transfer During Ribosomal Peptide Bond Formation Sharifuddin Mohd. Zain University of Malaya, MY

T1-I-17 Statistical Mechanics Theory Of Solvation Of Biomolecules Norio Yoshida Kyushu University, JP

T1-I-18 Plasmon-Coupled Resonance Energy Transfer Liang-Yan Hsu Academia Sinica, TW

T1-I-19

Unidirectional P-Electron Rotations In Low-Symmetry Aromatic Ring Molecules Induced By Two Linearly-Polarized Stationary Lasers Hirobumi Mineo Ton Duc Thang University, VN

Invited Speaker ID



T1-I-20 Accurate Simulation Of Excited States Using Hybrid Density Functionals Woo Youn Kim Korea Advanced Institute Of Science & Technology, KR

T1-I-21

Development A Multiscale Simulation Method To Study Of Amorphous Polymeric Mate-rials Visit Vao-Soongnern Suranaree University Of Technology, TH

T2 (Bioinformatics and materials informatics)

T2-I-01

Application Of Computational Approaches For Domain Antibodies Design Against Hsp16.3 From Mycobacterium Tuberculosis Yee Siew Choong Universiti Sains Malaysia, MY

T2-I-02 Towards A Genome For Advanced Two Dimensional Materials Yuan Ping Feng National University of Singapore, SG

T2-I-03

Ion Migration Behaviors In Amorphous Oxides Studied Using Neural Network Intera-tomic Potentials Satoshi Watanabe The University of Tokyo, JP

38


T3 (Materials for energy and environment)

T3-I-01

Modified Perovskites For Solar Cells And Li-Ion Batteries Puru Jena Virginia Commonwealth University, US

T3-I-02

Metallic Carbon And Its Applications In Lithium Batteries Qian Wang Peking University, CN

T3-I-03

Reactive Force Field Paradigm For Design Of Anodes And Electrolytes Of Li-Ion Bat-teries Sang Soo Han Korea Institute of Science And Technology, KR

T3-I-04

Exciton Dynamics In Organic And Perovskite Photovoltaics – A Large-Scale Tddft Study Gang Lu California State University Northridge, US

T3-I-05 Computational Design Of Low-Dimensional Materials For Co2 Conversion Qiang Sun Peking University, CN

T3-I-06 Materials For Energy Applications: Solar Absorber Layer And Anode Materials For Lib’s Ranjit Thapa SRM University, IN

Invited Speaker ID


T3-I-07 Carbon Based Nanostructures As Metal-Free Catalysts: Some Case Studies Gour Prasad Das Indian Association For The Cultivation Of Science, IN

T3-I-08

First-Principles Raman Spectroscopy Of Dissolved Carbon In Water Under Extreme Conditions Ding Pan Hong Kong University of Science And Technology, HK

T3-I-09

Ab Initio Study Of The Degradation Of The Hybrid Inorganic-Organic Perovskite Materi-als Patrick Sit City University of Hong Kong, HK

T3-I-10

Origin Of Stability And Mixing Feature Of Binary Systems Relevant To Multi-Component Phase In Nd-Fe-B Ying Chen Tohoku University, JP

T3-I-11

Spin-Resolved And Non-Collinear Charge Dynamics In Functionalized Semiconductors Talgat Inerbaev L.N. Gumilyov Eurasian National University, KZ

T3-I-12 Theoretical Investigation On Functionalized Carbon Materials Hiroshi Mizuseki Korea Institute of Science And Technology, KR

T3-I-13 Effect Of Platinum Decorated Carbon Nanocones On Hydrogen Storage Reactions Siriporn Jungsuttiwong Ubon Ratchathani University, TH

39

T3-I-14

Theoretical Investigations On Electrocatalytic Activities Of Carbon-Based Nanostruc-tures For Energy Devices: Her/Oer/Orr/Irr Sang Uck Lee Hanyang University, KR

T3-I-15

Mixed Metal Oxide Based Metal-Organic Framework Structures: A Theoretical Dft Study Nurbosyn U. Zhanpeisov Tohoku University, JP

T3-I-16

Computational Material Design Of Two Dimensional Materials And Their Energy Appli-cations Jer-Lai Kuo Academia Sinica, TW


Invited Speaker ID



T3-I-17

Computational Design Of 2d Materials For Hydrogen Production, Solar Cell And Car-bon Dioxide Conversion Aijun Du Queensland University of Technology, AU

T3-I-18

Computational Study Of Hydrogen Evolution Reaction On Defective Two-Dimensional Transition Metal Dichalcogenides Seungwu Han Seoul National University, KR

T3-I-19

Materials For Energy Conversion And Storage: The Role Of Ab-Initio Random Struc-ture Searching Darwin Barayang Putungan University of The Philippines Los Banos, PH

T3-I-20

Prominent Catalytic Activity By Pt Clusters Bound To Si Substrate In Co Oxidation And No Reduction Hisato Yasumatsu Toyota Technological Institute, JP

T3-I-21 New Structure Of Hydrogen Sulfide (H2s) Under Pressure Yansun Yao University of Saskatchewan, CA

T3-I-22 Triplet-Triplet Annihilation Processes Of 9,10-Diphenylanthracene In Solution Yasuteru Shigeta University of Tsukuba, JP

T3-I-23 Atomistic Simulation In Li-S Battery Kah Chun Lau California State University Northridge, US

T3-I-24 Computational Design Of Catalyst And Adsorbent For Pollutant Removals Supawadee Namuangruk National Science and Technology Development Agency, TH

T3-I-25

Magnetostriction Power Generation - Energy Harvesting Material For Battery-Less Iot System Yoshiyuki Kawazoe Tohoku University, JP

T3-I-26 Theoretical Investigation Of The Phase Stability And Elastic Property In Ti-X Alloys Ryoji Sahara National Institute For Materials Science, JP

40

T3-I-27

Energy Harvesting Process And Mechanical Mechanism Of Nanocomposite In Organic Solar Cells Long Dang University of Engineering And Technology, VN


Invited Speaker ID



T4 (Nano biomaterials and biosystems)

T4-I-01 Concern On Dynamics In Protein Design Vannajan Sanghiran Lee University of Malaya, MY

T4-I-02

Toward Quantitative Understanding Of Excitation Energy Transfer In Light-Harvesting Complexes Masahiro Higashi University of The Ryukyus, JP

T4-I-03 Direct Qm/Mm Simulations Of Excited State Dynamics Of Photoactive Molecules Chutintorn Punwong Prince of Songkla University, TH

T4-I-04

Exploring The Enantioselective Mechanism Of Chiral Materials Based Poly(Quinoxaline-2,3-Diyl)S For Asymmetric Hydrosilylation Of Styrene Manussada Ratanasak Hokkaido University, JP

T4-I-05 In Silico Screening For Potent HCV Inhibitors Thanyada Rungrotmongkol Chulalongkorn University, TH


T5-I-01 Frontier Orbital Views Of Electron Transport In Molecules Kazunari Yoshizawa Kyushu University, JP

T5-I-02 Effect Of Local Cooling In Nanoscale Junction Yu-Chang Chen National Chiao Tung University, TW

T5-I-03 Engineering Hole Localization In Magnetic Semiconductors Hannes Raebiger Yokohama National University, JP

T6 (Nanostructured materials)

T6-I-01 Mesoscopic Simulations On Phase Separation Of Polymer/Membrane Systems Toshihiro Kawakatsu Tohoku University, JP

T6-I-02

Thermal Properties And Ground-State Structures Of Pure And Alloy Nanoclusters Via Molecular Dynamics Simulation Lim Thong Leng Multimedia University, MY

T6-I-03 Molecular Dynamics Simulations Of Nano Wetting Of Lennard-Jones Droplets Tiem Leong Yoon Universiti Sains Malaysia, MY

41


Invited Speaker ID



T6-I-04

Computational Design Of A Robust Anti-Ferromagnetic Semiconductor Prasenjit Sen Harish-Chandra Research Institute, IN

T6-I-05

A First Principle Computational Study Of Van Der Waals Hetrostructures: Bn-Gr, Mos2-Gr, Ws2-Gr Kombiah Iyakutti Manonmaniam Sundaranar University, IN

T6-I-06

Controlling Magnetism In And On Carbon Materials: A Tale Of Two Stories Tanusri Saha-Dasgupta S.N.Bose National Centre For Basic Sciences, IN

T6-I-07

Radiochemical Study And Md Simulation For Endohedral Fullerenes Tsutomu Ohtsuki Kyoto University, JP

T6-I-08

Formation Of Zn Nanoprecipitates In Sio2/Si Track Templates: Experiment And Com-puter Simulation Alma Dauletbekova L.N. Gumilyov Eurasian National University, KZ

T6-I-09

Electronic Structures Of Transition-Metal-Doped Silver Clusters Probed By Chemical Reaction Akira Terasaki Kyushu University, JP

T6-I-10

Electronic And Superconducting Properties Of Boron Based Nanostructures Jun Ni Tsinghua University, CN

T6-I-11

Controlling Wave Transport In Periodic And Quasiperiodic Structures Kahyun Hur Korea Institute of Science And Technology, KR

T6-I-12

Adsorption Of Co2 And H2 Onto Copper-Based Clusters Masahiko Ichihashi Toyota Technological Institute, JP

T6-I-13

Chemical Reaction Directed Oriented Attachment: From Precursor Particles To New Substances Yong Yang Chinese Academy of Sciences, CN

T6-I-14

Nano Structure Dependence On Stress Strain Relation Of Filler Filled Polymer Nano-Composites By Coarse Grained Molecular Dynamics Simulation Katsumi Hagita National Defense Academy Of Japan, JP

T6-I-15

Carbon Allotropes Comprising Phenyl Rings And Acetylenic Chains In Sp+Sp2 Hybrid

Networks Jian-Tao Wang Chinese Academy Of Sciences, CN

42


Invited Speaker ID



T6-I-16 Indirect-To-Direct Band Gap Transition Of Si Nanosheets: Effect Of Bi-Axial Strain Kwang-Ryeol Lee Korea Institute Of Science And Technology, KR

T6-I-17 Electronic Properties Of Max Phases And Mxenes Mohammad Khazaei Riken Advanced Institute, JP

T6-I-18

Predictive Multiscale Modeling Of Deformation And Strength Of Nanostructured Struc-tural Materials Shigenobu Ogata Osaka University, JP

T6-I-19

Migrations Of Radical Sites In Tyrosine-Containing Peptide Radical Cations And Their Dissociations In The Gas Phase Chi-Kit Andy Siu City University Of Hong Kong, VN

T6-I-20 Design Of Porphyrin-Based Functional Nanoporous Materials Rodion Belosludov Tohoku University, JP

T7 (Oxide-based materials)

T7-I-01 Vacancies Job In Oxide Perovskite Thin Films Claudio Cazorla The University Of New South Wales, AU

T7-I-02

Theoretical Study Of Mechanisms For Oxygen Generation By Ferrate(Vi) And Ferrate(Vii) Kai-Chung Lau City University Of Hong Kong, HK

T7-I-03 Phonon-Induced Superlattice Structures In Titanium-Oxypnictides Superconductors Ryo Maezono Japan Advanced Institute Of Science And Technology, JP

T7-I-04 Simulation-Aided Impurity Engineering For Metal Oxides Seungchul Kim Korea Institute of Science And Technology, KR

T7-I-05 Quartic Anharmonicity And Negative Thermal Expansion Of Reo3 Sirichok Jungthawan Suranaree University of Technology, TH

T7-I-06

Theoretical Investigation Of H2 Oxidation On The Sr2fe1.5mo0.5o6 (001) Perovskite Sur-face Under Anodic Solid Oxide Fuel Cell Conditions Suwit Suthirakun Suranaree University of Technology, TH

T8 (Surface and interface)

T8-I-01

Understanding Bi- And Triple Phases In Coexistence In A Mixture Of A Depletion Agent Of Platelets And Neutral Hard-Sphere Colloids San Kiong Lai National Central University, TW

T8-I-02

Topological Dependence Of Polymer Brushes Chen-Xu Wu Xiamen University, CH

43

Invited Speaker ID




T8-I-03 First-Principles Simulations Of Catalytic Reactions At The Liquid/Ceria Interface Akira Nakayama Hokkaido University, JP

T8-I-04 Control Of The Electronic Properties In Self-Assembled Heteroepitaxial Nanostructures Wei Sea Chang Monash University Malaysia, MY

T8-I-05 Layer-Separable And Gap-Tunable Topological Insulators Chao-Cheng Kaun Academia Sinica, TW

T8-I-06

Energy Level Alignment At Hybridized Organic-Metal Interfaces: The Role Of Many-Electron Effects Su Ying Quek National University of Singapore, SG

T8-I-07 Ab Initio Evaluations Of Hamaker Constants Kenta Hongo Japan Advanced Institute of Science And Technology, JP

T8-I-08

Temperature Programmed Desorption Of Co On W(100): Uncovering The Nature Of The Desorption Peaks Above 800 K Marvin Albao University of The Philippines Los Banos, PH

T8-I-09

Theoretical Study On Substituent And Solvent Effects For Nanocube Formed With Gear-Shaped Amphiphile Molecules Masanori Tachikawa Yokohama City University, JP

T8-I-10

Geometry Control Of Supported Ptn Cluster On Si Substrate By Cluster Impact Deposi-tion Nobuyuki Fukui Genesis Research Institute, JP

T8-I-11

Emergence Of Massless Dirac Dispersion In Graphene On Ni (111) Surface: A Dft + Cpt Study Seiji Yunoki Riken, JP

T8-I-12

First Principles Molecular Dynamics Study For Oxidation On Ti Surface At Elevated Temperature Somesh Kumar Bhattacharya National Institute For Materials Science, JP

T8-I-13

First-Principles Calculation Of Impurity Adsorption On Pt-Based Materials For Polymer Electrolyte Fuel Cell Anode Nobuki Ozawa Tohoku University, JP

T8-I-14

Solvation Dynamics Of Co2(G) By Monoethanolamine At The Gas–Liquid Interface: A Molecular Mechanics Approach Ming-Kang Tsai National Taiwan Normal University, TW

T8-I-15 Computer Simulation For Atomic Force Microscopy Using Coupling Method Yasuhiro Senda Yamaguchi University, JP

44

T3-R-01

Li-Ion Conduction Mechanism In Li-Rich Nasicon-Type Solid Electrolyte: Dft-Based Mo-lecular Dynamics Simulations Yusuke Noda National Institute For Materials Science, JP

T3-R-02 Electronic Properties Of Hybrid Halide Perovskites Mapbi3 Under Strain Yun-Wen Chen Academia Sinica, TW

T3-R-03 Proton Transfer In Propylsulfonic Acid Fucntionalized-Zsm 5 Hasmerya Maarof Universiti Teknologi Malaysia, MY

T3-R-04

A Comparison Of Thermoelectric Properties For Simulation Results And Experiment Data Of Bulk Silicon Ken-Ming Lin National Central University, TW

LIST OF ORAL PRESENTATIONS

T1-R-01

Local-Energy And Local-Stress Analysis Of Tensile Behaviours Of Tilt Grain Bounda-ries In Al And Cu Hao Wang Shanghai University, CN

T1-R-02

Pressure-Induced Phase Transitions Of Bulk Black Phosphorus And Few-Layer Phos-phorene From First Principles Keian Noori National University of Singapore, SG

T1-R-03 Theoretical Estimation Of The Activation Energy Of H + Co On Ice Surface Kazuaki Kuwahata Yokohama National University, JP

T1-R-04 Lattice Dynamical Properties of the Rare-Earth Dihydrides XH2 (X=Sc, Y, and La) M. M. Sinha Sant Longowal Institute of Engineering and Technology, IN


Invited Speaker ID


T2-R-01

Molecular Docking Of Bioactive Compounds From Ganoderma Sp. As Potential HIV-1 Gp120 Attachment Inhibitors Teow Chong Teoh University of Malaya, MY

T2-R-02

Exploring The Binding Pocket Of Dengue 2 Envelope Protein: Insight From The Molec-ular Dynamics Study Sek Peng Chin University of Malaya, MY

T2 (Bioinformatics and materials informatics)


T4 (Nano biomaterials and biosystems)

No oral presentation for this topic

45

T6-R-01

Modeling And Simulation Of Nucleation And Growth Of One-Dimensional Nanowires: A Kinetic Monte Carlo Approach Jason R. Albia University of The Philippines, PH

T6-R-02 Defective Pentagraphene Nanoribbons Aaditya Manjanath Tohoku University, JP

T6-R-03 Magnetism In Cr-Based Max Phases And Their Derived 2d Mxenes Ahmad Ranjbar Riken, JP

T6-R-04 Effect Of Metal Site Occupancy In The Stability Of Cr23-Xfexc6 (X=0-23) Carbide Phases Maaouia Souissi National Institute For Materials Science, JP

LIST OF ORAL PRESENTATIONS

Invited Speaker ID


T5-R-01 Highly Sensitive Nanosensors Based On Two-Dimensional Nanomaterials Jariyanee Prasongkit Nakhon Phanom University, TH

T5-R-02 Energy Barriers And Contact Resistances In 2d Materials Su Ying Quek National University of Singapore, SG



T6-R-05

Epimeric And Anomeric Relationship Of Octyl-Α-D-Gluco/Galactosides: Insight From Density Functional Theory And Atom In Molecules Studies VVijayan Manickam Achari University of Malaya, MY

T7-R-01

Effect Of Composition On Polarization And Hysteresis Loop Behaviors In Batio3/Baxsr1

-Xtio3 Superlattices Kok-Geng Lim University of Southampton Malaysia, MY

T7-R-02 Energetics Of Native Defects In Anatase Tio2: A Hybrid Density Functional Study Adisak Boonchun Kasetsart University, TH

T7-R-03 Electronic Structure And Microscopic Model Of Licu2vo4(Oh)2 Badiur Rahaman Aliah University, IN

T7 (Oxide-based materials)

T8-R-01

Theoretical Investigation Of Methane Hydroxylation Over Isoelectronic [Feo]2+

- And [Mno]

+-Zeolites Activated By N2o

Muhammad Haris Mahyuddin Kyushu University, JP

T8-R-02

Theoretically Quantitative Estimation Of Core-Level Shift Of Metal/Semiconductor Sur-faces Accounting For Experiments Ken-Ichi Shudo Yokohama National University, JP


46

SPECIAL SESSION

This special session are open to all ACCMS-9 participants, particularly Malaysians

who utilize high-performance or data-intensive computing as a tool in research.

Bibliography

Dr. Chee Sun Liew is a senior lecturer in the Faculty Of Computer

Science and Information Technology, at the University Of Malaya.

He holds a PhD in Informatics from the University of Edinburgh,

under Malaysia Ministry of Higher Education scholarship program.

His PhD research was related to workflow optimisation, under the

supervision of Prof Malcolm Atkinson, former UK e-Science envoy,

and contributed to the European funded projects on big data and e-

Science. Prior to working at University of Malaya, Dr. Liew held re-

search positions in the Grid Computing Research Lab, Universiti

Sains Malaysia and the Edinburgh Data-Intensive Research group.

He was involved in Malaysia National Grid Computing Initiatives and the design of Malaysia

National Grid Roadmap, and appointed as a technical committee member of the

KnowledgeGrid Malaysia.

Dr. Liew is the founder and the head of UM Data-intensive Computing Centre. DICC

facilitates the use of data-intensive computing and high-performance computing technologies

in accelerating the advancement in scientific discovery. He is one of the founder member of

UM Centre for Research in Data Science that nurture, develop and enhance the research ac-

tivities in various fields of research for big data. Outside UM, Dr. Liew has been appointed as

a senior consultant at Quandatics, and Curtin Consultancy Services.

9 August 2017 (Wednesday)

BRONX I UM Data-intensive Computing Centre (DICC)

10:15 –10.45 DICC: Facilitating Scientific Knowledge Discovery using High-Performance and Data-intensive Computing

Chee Sun Liew

47

DIRECTORY OF EXHIBITORS AND SPONSORS

9 August 2017 (Wednesday)

MANHATTAN III Biolin Scientific & Kulim Hi-Tech Sdn. Bnd.

10:15 –10.45 Nanosclae Surface Interactions Studied in Real-time using Q-sense QCM-D Technology-Surfactants and Nanoparticles

Gabriel Ohlsson

BRONX V KRUSS Gmbh & Ficher-Intermass (M) Sdn. Bhd.

10:15 –10.45 Liquid Needle Dosing Method to Assess Static and Dynamic Con-tact Angles

Raymond Sandrin

BRONX VI Denova Sciences Pte. Ltd

10:15 –10.45 Asian 3D Organoid In-vitro Skin Model for Translational Research and Testing

Andrew Julien Vass

10 August 2017 (Thursday)

MANHATTAN III Anton Paar Malaysia Sdn. Bhd.

10:15 –10:45 Modern Characterization Techniques for Colloids and Interfaces

Herman Teo

BRONX V Agilent Technologies & LabAlliance Sdn.Bhd

10:15 –10.45 Characterization of Nanoparticles by ICPMS

Chow Mee Ling

Exhibitions by companies will be held at Pre-Function area on 9 - 10 August 2017

(09:00 –18:00). Presentations by industries or sponsors are as follows.

48

MEMO

table - um conference system · 2017-07-29 · prof. raja noor zaliha binti raja abd rahman (upm)...

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