4 research outputs found
How strain can break the scaling relations of catalysis
- Author
- A Roudgar
- B Hammer
- C Stegelmann
- DJ Shu
- DM Newns
- F Abild-Pedersen
- F Calle-Vallejo
- F Liu
- G Henkelman
- GR Stafford
- H Brune
- H Shodja
- H Wang
- I Shuttleworth
- J Greeley
- J He
- J Nørskov
- JE Sutton
- JK Nørskov
- JN Bronsted
- JR Kitchin
- K Kyuno
- K Yan
- K Yan
- LA Kibler
- M Bott
- M Luo
- M Mavrikakis
- MF Francis
- MG Evans
- MM Montemore
- MM Montemore
- P Strasser
- P Wang
- PJ Feibelman
- PJ Feibelman
- PJ Feibelman
- PM Agrawal
- Q Deng
- Q Deng
- RGS Pala
- RP Bell
- S Sakong
- S Wang
- SJ Moss
- T Adit Maark
- T Avanesian
- TZH Gani
- VA Sethuraman
- Y Li
- Y Xu
- Y Yang
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
- Author
- A Galano
- AC Mater
- AD Becke
- C Bian
- CA Grambow
- CS McEnally
- CY Lin
- D Weininger
- DA Wilcox
- DD Das
- DS Wishart
- DT Ahneman
- E Giannetti
- EI Izgorodina
- F Neese
- F Pedregosa
- FA Faber
- I Zamora
- J-D Chai
- K Yao
- KLM Drew
- L Goerigk
- L Goerigk
- L Goerigk
- L Olsen
- LA Curtiss
- MJ de Groot
- NJ Harris
- O Tishchenko
- P Lienard
- P Rydberg
- PC St John
- PC St. John
- R Hoffmann
- R Seeger
- RS Paton
- S Grimme
- S Kim
- S Kim
- S Riniker
- S-W Zhao
- SJ Blanksby
- T Andersson
- TA Halgren
- TZH Gani
- WA Warr
- X Huo
- X Li
- X Qu
- Y Feng
- Y Zhao
- Y Zhao
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Computational Study of Transition-Metal Substitutions in Rutile TiO2 (110) for Photoelectrocatalytic Ammonia Synthesis
- Author
- A Hellman
- A Nilsson
- A Ruban
- A Zaleska
- AB Höskuldsson
- AH Larsen
- AJ Medford
- AJ Nozik
- Andrew J. Medford
- Aradhya P. Rajanala
- B Hammer
- B Hammer
- B Qiao
- Benjamin M. Comer
- BM Comer
- BM Comer
- BM Comer
- C Li
- Emma L. Flynn
- FJ de Bruijn
- G Lu
- G Prandini
- G Schrauzer
- GN Schrauzer
- H Hirakawa
- H Tao
- HJ Monkhorst
- IJ McPherson
- J Liu
- J Schneider
- J Soria
- J Wellendorff
- J Yu
- JA Davies
- JA Davies
- JA Hernandez
- JG Edwards
- JH Montoya
- JK Nørskov
- JT Yates Jr
- K Lejaeghere
- K Ranjit
- K Ranjit
- K Reuter
- L Bengtsson
- L Wang
- LE Walle
- LF Greenlee
- M García-Mota
- M García-Mota
- M Gross
- MA Turchanin
- Max H. Lenk
- ME Khan
- MT Darby
- MV Dozzi
- N Dhar
- NJ O’Connor
- P Giannozzi
- PCK Vesborg
- R Michalsky
- R Schlögl
- RI Bickley
- S Bagheri
- S Cheng
- S Liu
- S Wang
- SC Ammal
- SJ Li
- SJ Yuan
- SK Ritter
- SZ Andersen
- TMD Dang
- TZH Gani
- U Diebold
- U Mizutani
- V Augugliaro
- V Iliev
- V Kyriakou
- V Smil
- VI Anisimov
- VM Shinde
- X Cui
- X Gao
- XK Gu
- XK Gu
- Y Li
- Y Roux
- Z Xu
- Z Yao
- Z Zhao
- ZJ Schiffer
- ZW Seh
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
The Electronic Determinants of Spin Crossover Described by Density Functional Theory
- Author
- A Bousseksou
- A Bousseksou
- A Ghosh
- AB Gaspar
- AD Becke
- AD Becke
- AJ Cohen
- B Hammer
- B Pinter
- B Strauß
- BA Hess
- BJ Houghton
- C Bartual-Murgui
- C Graaf de
- C Lee
- C Sousa
- CE Moore
- CK Jørgensen
- D Coskun
- DC Ashley
- DJ Harding
- E Koenig
- E König
- E König
- E Ruiz
- E Tailleur
- EI Ioannidis
- EI Ioannidis
- EV Dose
- G Brehm
- G Ghigo
- G Lemercier
- G Molnár
- G Molnár
- G Navon
- G Prokopiou
- H Paulsen
- H Paulsen
- H Phan
- H Toftlund
- HL Chum
- HS Habib
- HS Scott
- I Krivokapic
- I Šalitroš
- J Cirera
- J Cirera
- J Cirera
- J Conradie
- J Linares
- J Tao
- J-F Létard
- J-M Chen
- JH Takemoto
- JM Stauber
- JN Harvey
- JP Perdew
- JR Winkler
- K Fajans
- K Jensen
- K Pierloot
- KL Ronayne
- KP Jensen
- KP Jensen
- KP Jensen
- KP Jensen
- KP Jensen
- KP Kepp
- KP Kepp
- KP Kepp
- KP Kepp
- KP Kepp
- KP Kepp
- KP Kepp
- KP Kepp
- KS Kumar
- KS Kumar
- L Pauling
- L Salmon
- L Zhang
- LJ Kershaw Cook
- LM Lawson Daku
- M Bartel
- M Chou
- M Fumanal
- M Kepenekian
- M Kepenekian
- M Reiher
- M Reiher
- M Reiher
- M Shatruk
- M Sorai
- M Sorai
- M Sorai
- M Swart
- M Swart
- M Swart
- M Yamasaki
- MD Manrique-Juarez
- MD Timken
- MG Medvedev
- MT Nielsen
- N Struch
- NC Handy
- O Kahn
- O Salomon
- OS Siig
- P Guionneau
- P Gütlich
- P Gütlich
- P Pyykko
- P Pyykkö
- P Verma
- PJ Stephens
- QM Phung
- R Boča
- R Colle
- R Tsuchida
- RC Stoufer
- RJ Deeth
- RJ Deeth
- S Brooker
- S Franzen
- S Grimme
- S Grimme
- S Hayami
- S Hayami
- S Song
- S Vancoillie
- S Ye
- SK Kulshreshtha
- SP Visser de
- SR Mortensen
- T Bučko
- T Liu
- T Miyamachi
- T Nakamoto
- T Nakamoto
- T Yanai
- TF Hughes
- TZH Gani
- W Kläui
- W Kläui
- W Phonsri
- WA Baker Jr
- WC Isley III
- WR Scheidt
- X Xu
- Y Guo
- Y Homma
- Y Saito
- Y Shimura
- Z Li
- Z-P Ni
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- 01/01/2019
- Field of study