12 research outputs found
MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling
- Author
- A Nilsson
- A Rahman
- AK Soper
- AM Burow
- B Pamuk
- B Ramberger
- B Santra
- BI Dunlap
- C Adriaanse
- C MĂžller
- D Marx
- E Whalley
- F Furche
- F Neese
- F Weigend
- F Weigend
- G Lippert
- GE Scuseria
- H Eshuis
- H Eshuis
- H Eshuis
- J Cheng
- J Hutter
- J KlimeĆĄ
- J KlimeĆĄ
- J Paier
- J Schmidt
- J VandeVondele
- J VandeVondele
- J VandeVondele
- J Wang
- J Wilhelm
- JL Whitten
- JP Perdew
- JP Perdew
- JR Errington
- K Laasonen
- K Röttger
- L Goerigk
- LB Skinner
- M Ben Del
- M Ben Del
- M Ben Del
- M Ben Del
- M Ben Del
- M Dion
- M Feyereisen
- M Guidon
- M Guidon
- M Schönherr
- MJ McGrath
- MJ McGrath
- NC Handy
- O Vahtras
- OH Nielsen
- P GarcĂa-GonzĂĄlez
- P Hobbs
- P Jurecka
- R Car
- R Iftimie
- RA DiStasio
- S Goedecker
- S Grimme
- S Grimme
- S Grimme
- T Todorova
- TH Dunning
- U BorĆĄtnik
- V Kapil
- VV Rybkin
- X Ren
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- 01/01/2018
- Field of study
Theoretical investigation of the N â Sn coordination in (Me3SnCN)2
- Author
- A Halkier
- A Halkier
- A Tkatchenko
- AA Korlyukov
- AE Reed
- AG Davies
- AV Piskunov
- B Jeziorski
- B Metz
- B Silvi
- C MĂžller
- C Pettinari
- CA Jiménez-Hoyos
- CJ Evans
- D Cremer
- D Cremer
- D Rappoport
- E Espinosa
- E Papajak
- EL Smith
- F Martin
- F Neese
- F Neese
- F Neese
- F Weigend
- F Weigend
- FP Pruchnik
- G Frenking
- GV Girichev
- H Papadaki
- ID Mackie
- IR Beattie
- J-Z Ramırez
- JD Smith
- JG Hill
- K Gholivand
- K Patkowski
- K Raghavachari
- K Remya
- K Szalewicz
- KA Peterson
- KM Mackay
- L Broeckaert
- LC Bichara
- LV Gurvich
- M Buhl
- M Goldey
- M Mohammadikish
- M Nath
- MA Champ
- MA Dvorak
- MS Nechaev
- P Avalle
- P Avalle
- P Hobza
- P Hobza
- P Hobza
- P Pyykkö
- PA Bates
- Piotr Matczak
- PJ Smith
- R Hulme
- R Kang
- RA DiStasio
- RA King
- RC Lochan
- RF Fink
- RFW Bader
- RFW Bader
- S Alvarez
- S Grimme
- S Grimme
- S Karthikeyan
- S Kossmann
- S Zahn
- SF Boys
- SJ Mora de
- SS Karlov
- T Lu
- T-P Lin
- TH Dunning Jr
- V Jonas
- V Jonas
- W Koch
- Y Huang
- Y Jung
- Y Jung
- Y Minenkov
- YI Baukov
- Ă Szabados
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Automated conformational energy fitting for force-field development
- Author
- A Blondel
- A Okur
- A Perez
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- Alexander D. MacKerell
- BR Brooks
- C MĂžller
- DE Woon
- DS Maxwell
- F Weigend
- GA Kaminski
- I Vorobyov
- JM Wang
- JM Wang
- JM Wang
- M Feyereisen
- M Levitt
- MJ Frisch
- N Metropolis
- Olgun Guvench
- PC Hariharan
- PO Norrby
- R Fletcher
- RA Distasio
- S Kirkpatrick
- S Park
- SC Lovell
- TA Halgren
- V Hornak
- Y Shao
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Machine learning accurate exchange and correlation functionals of the electronic density
- Author
- A Chandrasekaran
- A Fabrizio
- A Grisafi
- AD Becke
- D Marx
- E Sim
- F Corsetti
- GR Medders
- J Behler
- J RezĂĄc
- J Seino
- J Wiktor
- JL Abascal
- JM Soler
- JP Perdew
- JP Perdew
- K Pearson
- L Cheng
- LB Skinner
- M Ceriotti
- M Fritz
- M Riera
- M Welborn
- MG Medvedev
- N Mardirossian
- N Mardirossian
- R Nagai
- RA DiStasio Jr
- RO Jones
- RP Feynman
- S Chmiela
- S Chmiela
- S Dick
- V Babin
- V Babin
- V Kapil
- W Kohn
- W Kohn
- X Lei
- Y Yao
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Transferable Coarse-Grained Potential for De Novo Protein Folding and Design
- Author
- A Kapoor
- A Laio
- a Voegler Smith
- AM Gutin
- aR Atilgan
- B Kuhlman
- BI Dahiyat
- BI Dahiyat
- C Zhang
- C Zhang
- CE Shannon
- D Frishman
- D Hamelberg
- D Rothlisberger
- DE Shaw
- E Shakhnovich
- EH Kellogg
- EI Shakhnovich
- EI Shakhnovich
- F Seno
- HM Berman
- HW Hellinga
- I Coluzza
- I Coluzza
- I Coluzza
- I Coluzza
- I Coluzza
- I Coluzza
- I Coluzza
- I Coluzza
- Ivan Coluzza
- J Ikebe
- J Tsai
- J Xu
- JD Bryngelson
- JR Desjarlais
- JR Desjarlais
- K Henzler-Wildman
- K Lindorff-Larsen
- LN Kinch
- MM Seibert
- N Go
- N Go
- PG Wolynes
- RA Distasio
- S Abeln
- T Bereau
- V Tozzini
- VS Pande
- W Humphrey
- X Huang
- Y Mu
- Y Zhang
- Yang Zhang
- Publication venue
- 'Public Library of Science (PLoS)'
- Publication date
- Field of study
Biofeedback in Partial Weight Bearing: Usability of Two Different Devices from a Patientâs and Physical Therapistâs Perspective
- Author
- A Al-Maskari
- A Bangor
- A Vasarhelyi
- AJ DiStasio
- B Mavcic
- Benedicte Vanwanseele
- BK Hensel
- CJ Winstein
- CR Lyles
- CW Turner
- E Isakov
- Eveline J. Wouters
- FB Gray
- FK Ruiz
- G Rubin
- HL Hurkmans
- HL Hurkmans
- HL Hurkmans
- HV Dabke
- J Brooke
- J Daniels
- J Nielsen
- J Sauro
- J Van Hoof
- J Van Hoof
- JR Lewis
- JR Lewis
- JR Lewis
- JW Hustedt
- JW Hustedt
- K Denhaerynck
- K Vredenburg
- L De Bleser
- L De Bleser
- Martijn F. Pisters
- MC Fu
- MD Fetters
- Mirelle J. Stukstette
- MR Boland
- R Sigrist
- R Van Lieshout
- RA Virzi
- RD Wessels
- Remko van Lieshout
- Rob A. de Bie
- S Arthanat
- S Borsci
- S Borsci
- S Borsci
- S Borsci
- S Hermsen
- S Yu
- SG Shah
- ST Peek
- Stefano Federici
- TH Meadows
- TS Tullis
- Publication venue
- 'Public Library of Science (PLoS)'
- Publication date
- Field of study
From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates
- Author
- A Ambrosetti
- A Ambrosetti
- A Ambrosetti
- A Tkatchenko
- AA Balandin
- AN Rudenko
- BE Sernelius
- C Lechner
- C Lee
- C Wagner
- CAS Batista
- D Drosdoff
- G GĂłmez-Santos
- GL Klimchitskaya
- H Krull
- H Park
- H Xin
- HJ Yoon
- J Sarabadani
- JD Caldwell
- JD Wood
- JF Dobson
- JJ Funke
- JS Bunch
- KS Kim
- KS Novoselov
- KS Novoselov
- L Gao
- P Loskill
- PS Venkataram
- PS Venkataram
- R Huang
- RA DiStasio Jr.
- S Bae
- SJ Nikkhah
- SR Na
- SR Na
- SR Na
- SR Na
- T Li
- V Yamakov
- W Gao
- W Gao
- W Gao
- X Liang
- XW Zhou
- Y He
- Y Huang
- Y Zhang
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials
- Author
- A Ambrosetti
- A Ambrosetti
- A HeĂelmann
- A Striolo
- A Tkatchenko
- AP Jones
- AP Jones
- BT Thole
- C Wagner
- D Mattia
- DV Fedorov
- E Secchi
- ER Johnson
- F Caruso
- F Wang
- F Zaera
- G Algara-Siller
- G Jiménez-Cadena
- GE Scuseria
- H Li
- J Baugh
- J Chen
- J Hermann
- J Hermann
- J Hermann
- J Hoja
- JF Dobson
- JG ĂngyĂĄn
- JR Hammond
- K R^ezĂĄÄ
- KS Vasu
- KT Tang
- L Fumagalli
- L Kronik
- M Ahmad
- M Sadhukhan
- M Sadhukhan
- M Sadhukhan
- M Stöhr
- ME Casco
- N Ferri
- P Dutta
- PW Ayers
- R Podeszwa
- R Pollice
- RA DiStasio Jr.
- RJ Maurer
- S Granick
- S Grimme
- S Thussing
- SK Kannam
- SMJ Rogge
- T Bereau
- T Risthaus
- TN Bhat
- TW Whitfield
- U Raviv
- V Blum
- WL Bade
- X Ren
- Y-G Guo
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Application of (Kohn-Sham) Density-Functional Theory to Real Materials
- Author
- A Karton
- A Laio
- A Seidl
- A Tkatchenko
- A Tkatchenko
- A Tkatchenko
- A Tkatchenko
- AD Becke
- AV Krukau
- B Grabowski
- B Kirchner
- C Lee
- C Stampfl
- D Bohm
- D Donadio
- D Hohl
- D Marx
- D Sebastiani
- DC Langreth
- DC Langreth
- DM Ceperley
- EC Beret
- EC Beret
- EH Lieb
- EN Brothers
- EP Wigner
- G Bussi
- G Heimel
- G Roman-Perez
- G-X Zhang
- HC Andersen
- J Blumberger
- J Harl
- J Heyd
- J Heyd
- J Klimes
- J Paier
- J VandeVondele
- JE Moussa
- JP Perdew
- JP Perdew
- JP Perdew
- JP Perdew
- K Burke
- K Laasonen
- K Lee
- K Reuter
- K Reuter
- KS Singwi
- L Goerigk
- LA Curtiss
- LM Ghiringhelli
- M BĂŒhl
- M Dion
- M Giantomassi
- M Grning
- M Jain
- M Koning De
- M Levy
- M Pagliai
- M Parrinello
- M Rossi
- M Scheffler
- NA Richter
- OA Vydrov
- P Ehrenfest
- P Hohenberg
- PAM Dirac
- R Car
- R Iftimie
- R Martonak
- R MartonĂĄk
- RA DiStasio Jr
- RJ Bartlett
- S Grimme
- S-H Lee
- T Morishita
- VG Ruiz
- W Kohn
- W Kohn
- X Ren
- X Ren
- X Wang
- Y Andersson
- Y Zhang
- Y Zhao
- Y Zhao
- Y Zhao
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- 01/06/2014
- Field of study
Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X
- Author
- A Ebrahimi
- A Rauk
- AD Becke
- AM PendĂĄs
- C Fonseca Guerra
- C Fonseca Guerra
- C Fonseca Guerra
- C Fonseca Guerra
- CF Matta
- CĂ©lia Fonseca Guerra
- D Li
- DG Kuroda
- DW Wright
- E Cerpa
- E Cerpa
- EA Clercq De
- Eduardo Galembeck
- EG Hohenstein
- ER Johnson
- F Weigend
- F. Matthias Bickelhaupt
- FM Bickelhaupt
- G Panos
- G Schaftenaar
- G Velde te
- I Rozas
- J Cerny
- J Poater
- J Poater
- J Poater
- J Ren
- JZ Li
- K Das
- K Singh
- K Singh
- KA Delviks-Frankenberry
- KE Riley
- KL Schuchardt
- M Udier-Blagovic
- M ZioĆkowski
- M-P Bethune de
- P Demâyanov
- P Gilli
- P Hobza
- P Kar
- P Piot
- P Saparpakorn
- PLA Popelier
- PLA Popelier
- PM Sharp
- R Ahlrichs
- RA Distasio Jr
- RF Freitas
- RF Freitas
- RFW Bader
- RFW Bader
- RK Raju
- RLT Parreira
- S Grimme
- S Grimme
- S Grimme
- S Grimme
- S Kozuch
- S Urashima
- SF Boys
- SJ Grabowski
- SMB Kroeger
- SR Ribone
- SĂ©rgio E. Galembeck
- T Strenalyuk
- T Wijst van der
- TGA Youngs
- TH Dunning Jr
- V Joly
- W Humphrey
- X He
- Y Zhao
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study