table - university of malaya · 2017-07-26 · tower, central market, petaling street night market,...
TRANSCRIPT
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)
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)
Prof. Sithi Muniandy (UM)
Prof. Sharifuddin Md Zain (UM)
Prof. Misni Misran (UM)
Prof. Raja Noor Zaliha Binti Raja Abd
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.
Internet
No FREE Wi-Fi is provided. A limited internet access is available at the Secretariat
Room. Participants are advised to use personal alternative services.
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. Light refreshments will be provided.
Date & Time 18:00-19:00, 8 August 2017 (TUE)
Location Junior Manhanttan
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 & Welcome Reception @ JUNIOR MANHATTAN
18:00-19:00 Welcome Reception @ JUNIOR MANHATTAN
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
Session 2 – 75 minutes
MANHATTAN I BRONX I BRONX II
T3 (Materials for Energy and Envi-ronment)
Chairs: Gan Chee Kwan & Ding Pan
T1 (Development in Theory and Computational Method)
Chairs: John S Tse & San Kiong Lai
T8 (Surface and Interface)
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
14:45-15:00 Coffee/Tea Break @ PRE-FUNCTION AREA
15:00-16:30
Session 3 – 90 minutes
MANHATTAN I BRONX I BRONX II
T3 (Materials for Energy and Envi-ronment)
Chairs: Qian Wang & Sang Soo Han
T1 (Development in Theory and Computational Method)
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
Session 4 – 65 minutes
MANHATTAN I BRONX I BRONX II
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
T6 (Nanostructured Materials)
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
Session 5 – 105 minutes
MANHATTAN I BRONX I BRONX II
T5 (Nanodevices, transport and spintronics)
Chairs: Seiji Yunoki & Chao-Cheng Kaun
T2 (Bioinformatics)
Chairs: Vannajan Sanghiran Lee & Thanyada Rungrotmongkol
T6 (Nanostructured Materials)
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
Session 6 – 75 minutes
MANHATTAN I BRONX I BRONX II
T3 (Materials for Energy and Environment)
Chairs: Talgat Inerbaev & Ryoji Sahara
T1 (Development in Theory and Computational Method)
Chairs: Chai Jeng-Da & Yu-Chang Chen
T8 (Surface and Interface)
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
15:30-16:00 Coffee/Tea Break @ PRE-FUNCTION AREA
16:00-18:05
Session 7 – 125 minutes
MANHATTAN I BRONX I BRONX II
T3 (Materials for Energy and Environment)
Chairs: Hisato Yasumatsu & Lau Kah Chun
T1 (Development in Theory and Computational Method)
Chairs: Muhammad A Majidi & Chao-Ping Hsu
T8 (Surface and Interface)
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
Session 8 – 125 minutes
MANHATTAN I BRONX I BRONX II
T3 (Materials for Energy and Environment)
Chairs: Kombiah Iyakutti & Hiroshi Mizuseki
T4 (Nano Biomaterials and Bio-systems)
Chairs: Norio Yoshida & Sharifuddin M Zain
T6 (Nanostructured Materials)
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
10:35-10:45 Coffee/Tea Break @ PRE-FUNCTION AREA
10:45-12:25
Session 9 – 100 minutes
MANHATTAN I BRONX I BRONX II
T3 (Materials for Energy and Environment)
Chairs: Nurbosyn Zhanpeisov & Kahyun Hur
T7 (Oxide-based Materials)
Chairs: Rodion Belosludov & Akira Terasaki
T6 (Nanostructured Materials)
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
Session 10 – 105 minutes
MANHATTAN I BRONX I BRONX II
T8 (Surface and Interface)
Chairs: Yansun Yao
T7 (Oxide-based Materials)
Chairs: Claudio Cazorla & Kai-Chung Lau
T6 (Nanostructured Materials)
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
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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
T8 (Surface and Interface) Chair
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
T1 (Development in Theory and Computational Method) Chair
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
T3 (Materials for Energy and Environment) Chair
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
T3 (Materials for Energy and Environment) Chair
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
T1 (Development in Theory and Computational Method) Chair
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
T3 (Materials for Energy and Environment) Chair
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
T1 (Development in Theory and Computational Method) Chair
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
T6 (Nanostructured Materials) Chair
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
Session 5 (105 minutes) 10:30-12:15 10 AUGUST 2017 (Thursday)
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
T6 (Nanostructured Materials) Chair
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
Session 6 (75 minutes) 14:15-15:30 10 AUGUST 2017 (Thursday)
MANHATTAN I
T3 (Materials for Energy and Environment) Chair
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
T1 (Development in Theory and Computational Method) Chair
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
T8 (Surface and Interface) Chair
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
Session 7 (125 minutes) 16:00-18:05 10 AUGUST 2017 (Thursday)
MANHATTAN I
T3 (Materials for Energy and Environment) Chair
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
T1 (Development in Theory and Computational Method) Chair
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
T8 (Surface and Interface) Chair
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“
Session 7 (125 minutes) 16:00-18:05 10 AUGUST 2017 (Thursday)
28
Session 8 (125 minutes) 08:30-10:35 11 AUGUST 2017 (Thursday)
MANHATTAN I
T3 (Materials for Energy and Environment) Chair
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
T6 (Nanostructured Materials) Chair
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
T3 (Materials for Energy and Environment) Chair
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
T6 (Nanostructured Materials) Chair
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”
Session 9 (100 minutes) 10:45-12:25 11 AUGUST 2017 (Thursday)
30
TECHNICAL PROGRAM
MANHATTAN I
T8 (Surface and Interface) Chair
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”
T1 (Development in Theory and Computational Method) Chair
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”
Session 10 (105 minutes) 13:30-15:15 11 AUGUST 2017 (Thursday)
31
TECHNICAL PROGRAM
BRONX II
T6 (Nanostructured Materials) Chair
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”
Session 10 (105 minutes) 13:30-15:15 11 AUGUST 2017 (Thursday)
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
Tittle, Author & Affiliation
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
Tittle, Author & Affiliation
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
Tittle, Author & Affiliation
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
Tittle, Author & Affiliation
T1 (Development in theory and computational method)
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
LIST OF INVITED PRESENTATIONS
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
Tittle, Author & Affiliation
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
T3 (Materials for energy and environment)
Invited Speaker ID
Tittle, Author & Affiliation
LIST OF INVITED PRESENTATIONS
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
T3 (Materials for energy and environment)
Invited Speaker ID
Tittle, Author & Affiliation
LIST OF INVITED PRESENTATIONS
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 (Nanodevices, transport and spintronics)
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
T6 (Nanostructured materials)
Invited Speaker ID
Tittle, Author & Affiliation
LIST OF INVITED PRESENTATIONS
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
T6 (Materials for energy and environment)
Invited Speaker ID
Tittle, Author & Affiliation
LIST OF INVITED PRESENTATIONS
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
Tittle, Author & Affiliation
LIST OF INVITED PRESENTATIONS
T8 (Surface and interface)
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
T1 (Development in theory and computational method)
Invited Speaker ID
Tittle, Author & Affiliation
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)
T3 (Materials for energy and environment)
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
Tittle, Author & Affiliation
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
T5 (Nanodevices, transport and spintronics)
T6 (Nanostructured materials)
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
T8 (Surface and interface)
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.
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MEMO
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