A New Artificial Neural Network Based Algorithm for De Novo Computer Aided Drug Design
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Role: Other
Development and Implementation of Analytical Higher Energy Derivatives within Molecules-in-molecules Electronic Embedding Method for the Evaluation of Vibrational Infrared Spectra of Large Molecules
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Agency: University Grants CommissionRole: Other
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Scholarly Publications
Molecules-in-molecules fragment-based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of alanine polypeptides
Authors: Lily M. Hunnisett; Nicholas Francia; Jonas Nyman; Nathan S. Abraham; Srinivasulu Aitipamula; Tamador Alkhidir; Mubarak Almehairbi; Andrea Anelli; Dylan M. Anstine; John E. Anthony; Joseph E. Arnold; Faezeh Bahrami; Michael A. Bellucci; Gregory J. O. Beran; Rajni M. Bhardwaj; Raffaello Bianco; Joanna A. Bis; A. Daniel Boese; James Bramley; Doris E. Braun; Patrick W. V. Butler; Joseph Cadden; Stephen Carino; Ctirad Červinka; Eric J. Chan; Chao Chang; Sarah M. Clarke; Simon J. Coles; Cameron J. Cook; Richard I. Cooper; Tom Darden; Graeme M. Day; Wenda Deng; Hanno Dietrich; Antonio DiPasquale; Bhausaheb Dhokale; Bouke P. van Eijck; Mark R. J. Elsegood; Dzmitry Firaha; Wenbo Fu; Kaori Fukuzawa; Nikolaos Galanakis; Hitoshi Goto; Chandler Greenwell; Rui Guo; Jürgen Harter; Julian Helfferich; Johannes Hoja; John Hone; Richard Hong; Michal Hušák; Yasuhiro Ikabata; Olexandr Isayev; Ommair Ishaque; Varsha Jain; Yingdi Jin; Aling Jing; Erin R. Johnson; Ian Jones; K. V. Jovan Jose; Elena A. Kabova; Adam Keates; Paul F. Kelly; Jiří Klimeš; Veronika Kostková; He Li; Xiaolu Lin; Alexander List; Congcong Liu; Yifei Michelle Liu; Zenghui Liu; Ivor Lončarić; Joseph W. Lubach; Jan Ludík; Noa Marom; Hiroyuki Matsui; Alessandra Mattei; R. Alex Mayo; John W. Melkumov; Bruno Mladineo; Sharmarke Mohamed; Zahrasadat Momenzadeh Abardeh; Hari S. Muddana; Naofumi Nakayama; Kamal Singh Nayal; Marcus A. Neumann; Rahul Nikhar; Shigeaki Obata; Dana O'Connor; Artem R. Oganov; Koji Okuwaki; Alberto Otero-de-la-Roza; Sean Parkin; Antonio Parunov; Rafał Podeszwa; Alastair J. A. Price; Louise S. Price; Sarah L. Price; Michael R. Probert; Angeles Pulido; Gunjan Rajendra Ramteke; Atta Ur Rehman; Susan M. Reutzel-Edens; Jutta Rogal; Marta J. Ross; Adrian F. Rumson; Ghazala Sadiq; Zeinab M. Saeed; Alireza Salimi; Kiran Sasikumar; Sivakumar Sekharan; Kenneth Shankland; Baimei Shi; Xuekun Shi; Kotaro Shinohara; A. Geoffrey Skillman; Hongxing Song; Nina Strasser; Jacco van de Streek; Isaac J. Sugden; Guangxu Sun; Krzysztof Szalewicz; Lu Tan; Kehan Tang; Frank Tarczynski; Christopher R. Taylor; Alexandre Tkatchenko; Rithwik Tom; Petr Touš; Mark E. Tuckerman; Pablo A. Unzueta; Yohei Utsumi; Leslie Vogt-Maranto; Jake Weatherston; Luke J. Wilkinson; Robert D. Willacy; Lukasz Wojtas; Grahame R. Woollam; Yi Yang; Zhuocen Yang; Etsuo Yonemochi; Xin Yue; Qun Zeng; Tian Zhou; Yunfei Zhou; Roman Zubatyuk; Jason C. Cole
The seventh blind test of crystal structure prediction: structure generation methods
Authors: Lily M. Hunnisett; Jonas Nyman; Nicholas Francia; Nathan S. Abraham; Claire S. Adjiman; Srinivasulu Aitipamula; Tamador Alkhidir; Mubarak Almehairbi; Andrea Anelli; Dylan M. Anstine; John E. Anthony; Joseph E. Arnold; Faezeh Bahrami; Michael A. Bellucci; Rajni M. Bhardwaj; Imanuel Bier; Joanna A. Bis; A. Daniel Boese; David H. Bowskill; James Bramley; Jan Gerit Brandenburg; Doris E. Braun; Patrick W. V. Butler; Joseph Cadden; Stephen Carino; Eric J. Chan; Chao Chang; Bingqing Cheng; Sarah M. Clarke; Simon J. Coles; Richard I. Cooper; Ricky Couch; Ramon Cuadrado; Tom Darden; Graeme M. Day; Hanno Dietrich; Yiming Ding; Antonio DiPasquale; Bhausaheb Dhokale; Bouke P. van Eijck; Mark R. J. Elsegood; Dzmitry Firaha; Wenbo Fu; Kaori Fukuzawa; Joseph Glover; Hitoshi Goto; Chandler Greenwell; Rui Guo; Jürgen Harter; Julian Helfferich; Detlef W. M. Hofmann; Johannes Hoja; John Hone; Richard Hong; Geoffrey Hutchison; Yasuhiro Ikabata; Olexandr Isayev; Ommair Ishaque; Varsha Jain; Yingdi Jin; Aling Jing; Erin R. Johnson; Ian Jones; K. V. Jovan Jose; Elena A. Kabova; Adam Keates; Paul F. Kelly; Dmitry Khakimov; Stefanos Konstantinopoulos; Liudmila N. Kuleshova; He Li; Xiaolu Lin; Alexander List; Congcong Liu; Yifei Michelle Liu; Zenghui Liu; Zhi-Pan Liu; Joseph W. Lubach; Noa Marom; Alexander A. Maryewski; Hiroyuki Matsui; Alessandra Mattei; R. Alex Mayo; John W. Melkumov; Sharmarke Mohamed; Zahrasadat Momenzadeh Abardeh; Hari S. Muddana; Naofumi Nakayama; Kamal Singh Nayal; Marcus A. Neumann; Rahul Nikhar; Shigeaki Obata; Dana O'Connor; Artem R. Oganov; Koji Okuwaki; Alberto Otero-de-la-Roza; Constantinos C. Pantelides; Sean Parkin; Chris J. Pickard; Luca Pilia; Tatyana Pivina; Rafał Podeszwa; Alastair J. A. Price; Louise S. Price; Sarah L. Price; Michael R. Probert; Angeles Pulido; Gunjan Rajendra Ramteke; Atta Ur Rehman; Susan M. Reutzel-Edens; Jutta Rogal; Marta J. Ross; Adrian F. Rumson; Ghazala Sadiq; Zeinab M. Saeed; Alireza Salimi; Matteo Salvalaglio; Leticia Sanders de Almada; Kiran Sasikumar; Sivakumar Sekharan; Cheng Shang; Kenneth Shankland; Kotaro Shinohara; Baimei Shi; Xuekun Shi; A. Geoffrey Skillman; Hongxing Song; Nina Strasser; Jacco van de Streek; Isaac J. Sugden; Guangxu Sun; Krzysztof Szalewicz; Benjamin I. Tan; Lu Tan; Frank Tarczynski; Christopher R. Taylor; Alexandre Tkatchenko; Rithwik Tom; Mark E. Tuckerman; Yohei Utsumi; Leslie Vogt-Maranto; Jake Weatherston; Luke J. Wilkinson; Robert D. Willacy; Lukasz Wojtas; Grahame R. Woollam; Zhuocen Yang; Etsuo Yonemochi; Xin Yue; Qun Zeng; Yizu Zhang; Tian Zhou; Yunfei Zhou; Roman Zubatyuk; Jason C. Cole
Computational Spectroscopy of Large Molecules by Fragmentation Methods
Book Chapter
Year: 2023.
Volume: 1
, Pages: V1-V1-152
.
Authors: K.V. Jovan Jose; Krishnan Raghavachari
Experimental and theoretical investigation of intramolecular cooperativity in cyclic benzene trimer motif