XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy von Price, Alastair J. A, Otero-de-la-Roza, Alberto, Johnson, Erin R

Volltext

A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism von Weatherby, Joseph A., Rumson, Adrian F., Price, Alastair J. A., Otero de la Roza, Alberto, Johnson, Erin R.

Volltext

Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT von Price, Alastair J. A, Mayo, R. Alex, Otero-de-la-Roza, Alberto, Johnson, Erin R

Volltext

Requirements for an accurate dispersion-corrected density functional von Price, Alastair J. A., Bryenton, Kyle R., Johnson, Erin R.

Volltext

Reducing training data needs with minimal multilevel machine learning (M3L) von Heinen, Stefan, Khan, Danish, Falk von Rudorff, Guido, Karandashev, Konstantin, Jose Arismendi Arrieta, Daniel, Price, Alastair J A, Nandi, Surajit, Bhowmik, Arghya, Hermansson, Kersti, Anatole von Lilienfeld, O

Volltext

Comparison of Density-Functional Theory Dispersion Corrections for the DES15K Database von Nickerson, Cameron J., Bryenton, Kyle R., Price, Alastair J. A., Johnson, Erin R.

Volltext

Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test von Mayo, R Alex, Price, Alastair J A, Otero-de-la-Roza, Alberto, Johnson, Erin R

Volltext

Requirements for an accurate dispersion-corrected densityfunctional von Price Alastair J A, Bryenton Kyle R

Volltext

Reducing training data needs with minimal multilevel machine learning (M3L) von Heinen, Stefan, Khan, Danish, Falk von Rudorff, Guido, Karandashev, Konstantin, Arismendi Arrieta, Daniel Jose, Price, Alastair J. A, Nandi, Surajit, Bhowmik, Arghya, Hermansson, Kersti, von Lilienfeld, O. Anatole

Volltext bestellen

Reducing Training Data Needs with Minimal Multilevel Machine Learning (M3L) von Heinen, Stefan, Khan, Danish, von Rudorff, Guido Falk, Karandashev, Konstantin, Arrieta, Daniel Jose Arismendi, Price, Alastair J. A, Nandi, Surajit, Bhowmik, Arghya, Hermansson, Kersti, von Lilienfeld, O. Anatole

Volltext bestellen

Seventh CCDC Blind Test: Calculated Crystal Structures von Johnson, Erin R., Otero-de-la-Roza, Alberto, Clarke, Sarah M., Rumson, Adrian F., Mayo, R. Alex, Price, Alastair J. A.

Volltext bestellen

Seventh CCDC Blind Test: Calculated Crystal Structures von Johnson, Erin R., Otero-de-la-Roza, Alberto, Clarke, Sarah M., Rumson, Adrian F., Mayo, R. Alex, Price, Alastair J. A.

Volltext bestellen

Seventh CCDC Blind Test: Calculated Crystal Structures von Johnson, Erin R., Otero-de-la-Roza, Alberto, Clarke, Sarah M., Rumson, Adrian F., Mayo, R. Alex, Price, Alastair J. A.

Volltext bestellen

Seventh CCDC Blind Test: Calculated Crystal Structures von Johnson, Erin R., Otero-de-la-Roza, Alberto, Clarke, Sarah M., Rumson, Adrian F., Mayo, R. Alex, Price, Alastair J. A.

Volltext bestellen

Seventh CCDC Blind Test: Calculated Crystal Structures von Johnson, Erin R., Otero-de-la-Roza, Alberto, Clarke, Sarah M., Rumson, Adrian F., Mayo, R. Alex, Price, Alastair J. A.

Volltext bestellen

Seventh CCDC Blind Test: Calculated Crystal Structures von Johnson, Erin R., Otero-de-la-Roza, Alberto, Clarke, Sarah M., Rumson, Adrian F., Mayo, R. Alex, Price, Alastair J. A.

Volltext bestellen

Seventh CCDC Blind Test: Calculated Crystal Structures von Johnson, Erin R., Otero-de-la-Roza, Alberto, Clarke, Sarah M., Rumson, Adrian F., Mayo, R. Alex, Price, Alastair J. A.

Volltext bestellen

Reducing Training Data Needs with Minimal Multilevel Machine Learning (M3L) von Heinen, Stefan, Khan, Danish, Guido Falk von Rudorff, Karandashev, Konstantin, Daniel Jose Arismendi Arrieta, Price, Alastair J A, Nandi, Surajit, Bhowmik, Arghya, Hermansson, Kersti, O Anatole von Lilienfeld

Volltext

The seventh blind test of crystal structure prediction: structure ranking methods von Hunnisett, Lily M, Francia, Nicholas, Nyman, Jonas, Abraham, Nathan S, Alkhidir, Tamador, Almehairbi, Mubarak, Anstine, Dylan M, Bahrami, Faezeh, Bellucci, Michael A, Bis, Joanna A, Butler, Patrick WV, Carino, Stephen, Chan, Eric J, Chang, Chao, Clarke, Sarah M, Coles, Simon J, Cook, Cameron J, Cooper, Richard I, Day, Graeme M, Deng, Wenda, DiPasquale, Antonio, Dhokale, Bhausaheb, van Eijck, Bouke P, Firaha, Dzmitry, Fu, Wenbo, Goto, Hitoshi, Greenwell, Chandler, Guo, Rui, Hušák, Michal, Ikabata, Yasuhiro, Ishaque, Ommair, Jain, Varsha, Jin, Yingdi, Jones, Ian, Kabova, Elena A, Keates, Adam, Kelly, Paul F, Klimeš, Jiří, Kostková, Veronika, Li, He, Lin, Xiaolu, Liu, Congcong, Liu, Yifei Michelle, Liu, Zenghui, Lončarić, Ivor, Lubach, Joseph W, Ludík, Jan, Maryewski, Alexander A, Matsui, Hiroyuki, Melkumov, John W, Mladineo, Bruno, Mohamed, Sharmarke, Momenzadeh Abardeh, Zahrasadat, Muddana, Hari S, Nakayama, Naofumi, Nayal, Kamal Singh, Neumann, Marcus A, Obata, Shigeaki, O'Connor, Dana, Oganov, Artem R, Okuwaki, Koji, Otero-de-la-Roza, Alberto, Parkin, Sean, Parunov, Antonio, Podeszwa, Rafał, Price, Louise S, Price, Sarah L, Probert, Michael R, Rehman, Atta Ur, Reutzel-Edens, Susan M, Rogal, Jutta, Saeed, Zeinab M, Salimi, Alireza, Sasikumar, Kiran, Sekharan, Sivakumar, Shankland, Kenneth, Shi, Baimei, Shi, Xuekun, Shinohara, Kotaro, van de Streek, Jacco, Sugden, Isaac J, Sun, Guangxu, Szalewicz, Krzysztof, Tang, Kehan, Tarczynski, Frank, Tkatchenko, Alexandre, Touš, Petr, Tuckerman, Mark E, Unzueta, Pablo A, Utsumi, Yohei, Vogt-Maranto, Leslie, Weatherston, Jake, Wilkinson, Luke J, Willacy, Robert D, Wojtas, Lukasz, Yang, Yi, Yang, Zhuocen, Yonemochi, Etsuo, Zhou, Yunfei, Cole, Jason C

Volltext bestellen

The seventh blind test of crystal structure prediction: structure ranking methods von Lily M Hunnisett, Jonas Nyman, Nathan S Abraham, Srinivasulu Aitipamula, Mubarak Almehairbi, John E Anthony, Michael A Bellucci, Rajni M Bhardwaj, Raffaello Bianco, James Bramley, Doris E Braun, Joseph Cadden, Stephen Carino, 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, Bhausaheb Dhokale, Bouke P van Eijck, Wenbo Fu, Chandler Greenwell, Jürgen Harter, Julian Helfferich, Johannes Hoja, John Hone, Richard Hong, Michal Hušák, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Aling Jing, Erin R Johnson, Ian Jones, Elena A Kabova, Adam Keates, Paul F Kelly, He Li, Xiaolu Lin, Joseph W Lubach, Jan Ludík, Alexander A Maryewski, Noa Marom, Hiroyuki Matsui, R Alex Mayo, John W Melkumov, Bruno Mladineo, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S Muddana, Kamal Singh Nayal, Marcus A Neumann, Rahul Nikhar, Shigeaki Obata, Dana O'Connor, Koji Okuwaki, Sean Parkin, Antonio Parunov, Rafał Podeszwa, 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, Ghazala Sadiq, Zeinab M Saeed, Alireza Salimi, Kiran Sasikumar, Sivakumar Sekharan, Baimei Shi, A Geoffrey Skillman, Hongxing Song, Jacco van de Streek, Isaac J Sugden, Guangxu Sun, Lu Tan, Kehan Tang, Frank Tarczynski, Christopher R Taylor, Leslie Vogt-Maranto, Jake Weatherston, Luke J Wilkinson, Lukasz Wojtas, Grahame R Woollam, Yi Yang, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Tian Zhou, Yunfei Zhou, Jason C Cole

Volltext bestellen