From owner-chemistry@ccl.net Sun Sep 16 13:55:01 2018 From: "Rajarshi Guha rajarshi.guha ~ gmail.com" To: CCL Subject: CCL: 2019 Herman Skolnik Award winner announced ... Message-Id: <-53460-180916110719-18503-2BfhjfAtIk0rhyuld+gRaQ%%server.ccl.net> X-Original-From: Rajarshi Guha Content-Type: multipart/alternative; boundary="000000000000575ad70575fe6963" Date: Sun, 16 Sep 2018 11:07:01 -0400 MIME-Version: 1.0 Sent to CCL by: Rajarshi Guha [rajarshi.guha..gmail.com] --000000000000575ad70575fe6963 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Prof. Kimito Funatsu will be the recipient of the 2019 Herman Skolnik Award presented by the ACS Division of Chemical Information, for his contributions to structure elucidation, de novo structure generation and applications of cheminformatics methods to materials design and chemical process control. The prize consists of a $3,000 honorarium and a plaque. Prof. Funatsu will also be invited to present an award symposium at the Fall 2019 ACS National Meeting to be held in San Diego. For more than 35 years, Prof. Funatsu has made pioneering scientific contributions to the evolving field of chemical informatics. Prof. Funatsu=E2=80=99s seminal contributions include the conceptualization and implementation of algorithms and expert systems for structure elucidation and chemical synthesis design. To name just one, the AIPHOS system (1988) represents one of the early applications of artificial intelligence in chemistry. The structure elucidation and synthesis design systems Prof. Funatsu developed have been extensively applied in the pharmaceutical industry, demonstrating his dedication to first-class problem-solving science. Beginning in 2000, Prof. Funatsu=E2=80=99s highly active research = program has been further expanded to materials design. In recent years, he has increasingly focused on inverse QSAR analysis including de novo structure generation and the development of the soft sensor methodology for chemical process control (2011). The latter approach represents another par excellence example of ground-breaking research with immediate practical and industrial application potential. Given his unique research profile, Prof. Funatsu has been able to secure large amounts of funding from the chemical and pharmaceutical industries and drive large-scale collaborative projects at the interface between academia and industry, most recently in the context of the CREST Program on Big Data Applications funded by the Japan Science and Technology Agency. Taken together, these efforts have left their mark on the scientific and industrial landscape of Japan. With more than 200 peer-reviewed and well-recognized publications, and a plethora of presentations and conference contributions, Prof. Funatsu is among the core of leaders of the broadly defined chemical information and informatics field worldwide and is highly regarded as such. Prof. Funatsu initiated the Computer Aided Chemistry Forum for scientific communication and practical training in cheminformatics, and established the Japanese Society of Cheminformatics as a forum to bring academia and the chemical and pharmaceutical industries together. Prof. Funatsu=E2=80=99= s relentless community service efforts also included his tenure as the President of the Division of Chemical Information and Computer Sciences of the Chemical Society of Japan (2004=E2=80=932014). Over the years he recei= ved several awards in recognition of his many contributions, including awards > from the Japan Information Center of Science and Technology in 1988, from the Society of Computer Chemistry Japan in 2003, and from the Society of Chemical Engineering in 2017. Prof. Kimito Funatsu obtained his Doctoral degree (Dr. Sci.) in physical organic chemistry from Kyushu University (1983) and then joined Prof. Shinichi Sasaki=E2=80=99s group at Toyohashi University of Technology in 19= 84. During his time with that group, he worked on a variety of cheminformatics applications including the structure elucidation system CHEMICS, the organic synthesis design systems AIPHOS and KOSP as well as systems in the areas of de novo design, and chemogenomics. In 2004, he moved to the University of Tokyo as a full Professor to continue research in these areas, as well as expanding into material design and soft sensors for monitoring and controlling chemical plants. In addition to his professorship he is also the Research Director of the Data Science Center at the Nara Institute of Science and Technology (NAIST). Rajarshi Guha Chair, CINF Awards Committee awards%a%acscinf.org --000000000000575ad70575fe6963 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Prof. Kimito Funatsu will be the rec= ipient of the 2019 Herman Skolnik Award presented by the ACS Division of Ch= emical Information, for his contributions to structure elucidation, de novo= structure generation and applications of cheminformatics methods to materi= als design and chemical process control.

The prize= consists of a $3,000 honorarium and a plaque. Prof. Funatsu will also be i= nvited to present an award symposium at the Fall 2019 ACS National Meeting = to be held in San Diego.

For more than 35 years, P= rof. Funatsu has made pioneering scientific contributions to the evolving f= ield of chemical informatics. Prof. Funatsu=E2=80=99s seminal contributions= include the conceptualization and implementation of algorithms and expert = systems for structure elucidation and chemical synthesis design. To name ju= st one, the AIPHOS system (1988) represents one of the early applications o= f artificial intelligence in chemistry. The structure elucidation and synth= esis design systems Prof. Funatsu developed have been extensively applied i= n the pharmaceutical industry, demonstrating his dedication to first-class = problem-solving science. Beginning in 2000, Prof. Funatsu=E2=80=99s highly = active research program has been further expanded to materials design. In r= ecent years, he has increasingly focused on inverse QSAR analysis including= de novo structure generation and the development of the soft sensor method= ology for chemical process control (2011). The latter approach represents a= nother par excellence example of ground-breaking research with immediate pr= actical and industrial application potential. Given his unique research pro= file, Prof. Funatsu has been able to secure large amounts of funding from t= he chemical and pharmaceutical industries and drive large-scale collaborati= ve projects at the interface between academia and industry, most recently i= n the context of the CREST Program on Big Data Applications funded by the J= apan Science and Technology Agency. Taken together, these efforts have left= their mark on the scientific and industrial landscape of Japan. With more = than 200 peer-reviewed and well-recognized publications, and a plethora of = presentations and conference contributions, Prof. Funatsu is among the core= of leaders of the broadly defined chemical information and informatics fie= ld worldwide and is highly regarded as such.

Prof.= Funatsu initiated the Computer Aided Chemistry Forum for scientific commun= ication and practical training in cheminformatics, and established the Japa= nese Society of Cheminformatics as a forum to bring academia and the chemic= al and pharmaceutical industries together. Prof. Funatsu=E2=80=99s relentle= ss community service efforts also included his tenure as the President of t= he Division of Chemical Information and Computer Sciences of the Chemical S= ociety of Japan (2004=E2=80=932014).=C2=A0 Over the years he received sever= al awards in recognition of his many contributions, including awards from t= he Japan Information Center of Science and Technology in 1988, from the Soc= iety of Computer Chemistry Japan in 2003, and from the Society of Chemical = Engineering in 2017.

Prof. Kimito Funatsu obtained= his Doctoral degree (Dr. Sci.) in physical organic chemistry from Kyushu U= niversity (1983) and then joined Prof. Shinichi Sasaki=E2=80=99s group at T= oyohashi University of Technology in 1984. During his time with that group,= he worked on a variety of cheminformatics applications including the struc= ture elucidation system CHEMICS, the organic synthesis design systems AIPHO= S and KOSP as well as systems in the areas of de novo design, and chemogeno= mics. In 2004, he moved to the University of Tokyo as a full Professor to c= ontinue research in these areas, as well as expanding into material design = and soft sensors for monitoring and controlling chemical plants. In additio= n to his professorship he is also the Research Director of the Data Science= Center at the Nara Institute of Science and Technology (NAIST).
=

Rajarshi Guha
Chair, CINF Awards Co= mmittee
awards%a%acscinf.org<= /a>

--000000000000575ad70575fe6963-- From owner-chemistry@ccl.net Sun Sep 16 18:45:01 2018 From: "Kalyan Jyoti Kalita kkalyanjyoti||gmail.com" To: CCL Subject: CCL:G: Electron Transfer Integral Calculation Message-Id: <-53461-180916161630-31675-JFyKs65igYhOLBw3p6ydlQ(!)server.ccl.net> X-Original-From: "Kalyan Jyoti Kalita" Date: Sun, 16 Sep 2018 16:16:28 -0400 Sent to CCL by: "Kalyan Jyoti Kalita" [kkalyanjyoti/a\gmail.com] Dear all, I am interested in calculation electron charge transfer integral from a series of dimers of a molecule. But our research group don't have ADF software. Does anyone know how to calculate charge transfer integral using Gaussian16 software or any other freeware which can be used to calculate transfer integral? Thank you in advance. Kalyan Jyoti Kalita Indian Institute of Science Education and Research (IISER) Kolkata