7 research outputs found
Density functional theory
- Author
- A Szabo
- AD Becke
- AD Becke
- AL Roe
- AR Jaszewski
- AT Fiedler
- C Lee
- C Sosa
- CA Grapperhaus
- CW Murray
- D Ganyushin
- D Ganyushin
- DA Pantazis
- Dimitrios A. Pantazis
- EJ Baerends
- EM Sproviero
- EM Sproviero
- EM Sproviero
- F Neese
- F Neese
- F Neese
- F Neese
- F Neese
- F Neese
- F Neese
- F Neese
- F Neese
- F Neese
- Frank Neese
- HM Senn
- J Neugebauer
- J Yano
- J Yano
- JC Schoneboom
- JF Berry
- JM Mouesca
- JP Perdew
- K Eichkorn
- K Ray
- KP Jensen
- L Noodleman
- L Noodleman
- L Noodleman
- M Bühl
- M Lundberg
- M Munzarova
- M Seth
- M Seth
- M Seth
- Maylis Orio
- ME Casida
- ML Munzarova
- N Godbout
- O Vahtras
- OV Gritsenko
- P Gütlich
- P Gütlich
- P Hohenberg
- PEM Siegbahn
- PEM Siegbahn
- PEM Siegbahn
- PEM Siegbahn
- PEM Siegbahn
- R Bauernschmitt
- R Salzmann
- R Schenker
- RE Stratmann
- RE Stratmann
- RG Parr
- S DeBeer George
- S Grimme
- S Grimme
- S Kossmann
- S Sinnecker
- S Sinnecker
- S Sinnecker
- S Zein
- S Zein
- S Zein
- T Cauchy
- T Liu
- TA Jackson
- TA Stich
- TE Westre
- V Schünemann
- VN Staroverov
- W Koch
- W Kohn
- W Kohn
- W-G Han
- Y Sun
- Y Zhang
- Publication venue
- Springer Netherlands
- Publication date
- 01/01/2009
- Field of study
Density functional theory (DFT) finds increasing use in applications related to biological systems. Advancements in methodology and implementations have reached a point where predicted properties of reasonable to high quality can be obtained. Thus, DFT studies can complement experimental investigations, or even venture with some confidence into experimentally unexplored territory. In the present contribution, we provide an overview of the properties that can be calculated with DFT, such as geometries, energies, reaction mechanisms, and spectroscopic properties. A wide range of spectroscopic parameters is nowadays accessible with DFT, including quantities related to infrared and optical spectra, X-ray absorption and Mössbauer, as well as all of the magnetic properties connected with electron paramagnetic resonance spectroscopy except relaxation times. We highlight each of these fields of application with selected examples from the recent literature and comment on the capabilities and limitations of current methods
An Application of QM/MM Simulation: The Second Protonation of Cytochrome P450
- Author
- A Altun
- A Warshel
- AD Becke
- AM Koster
- D Das
- D Kumar
- D Spoel van der
- D Vanderbilt
- D Wang
- DB Hawkes
- DL Harris
- E Lindahl
- F Ogliaro
- HJC Berendsen
- HJC Berendsen
- I Schlichting
- IC Gunsalus
- IG Denisov
- J Gao
- J Kyte
- JC Schoneboom
- JC Schoneboom
- JG Liu
- JH Dawson
- JJ Zheng
- K Laasonen
- K Laasonen
- K Sen
- M Altarsha
- M Altarsha
- M Hata
- M Imai
- M Sono
- M Vidakovic
- MJ Coon
- MJ Field
- MR Hestenes
- N Agmon
- NC Gerber
- P Lian
- P Lian
- PK Biswas
- R Car
- RB Murphy
- S Shaik
- S Taraphder
- SP Visser de
- T Hishik
- T Kamachi
- TI Oprea
- TJ Richmond
- V Guallar
- V Théry
- WL Jorgensen
- WL Jorgensen
- Y Kimata
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling
- Author
- A Bassan
- A Crespo
- A Crespo
- A Fersht
- A Imberty
- A Kohen
- A Lodola
- A Shurki
- A Vaart Van der
- A Warshel
- A Warshel
- A Warshel
- AD French
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- AJ Mulholland
- AJ Mulholland
- AJ Mulholland
- AJ Mulholland
- AR Dinner
- B Kuhlman
- B Meunier
- B Roux
- B Szefczyk
- BC Kim
- BR Brooks
- C Alhambra
- CF Wong
- CJ Woods
- CL Brooks III
- CM Bathelt
- CM Bathelt
- CM Bathelt
- CRW Guimarães
- CRW Guimarães
- D Das
- D Riccardi
- DA Case
- DG Xu
- DJ Price
- DK Remler
- E Harder
- E Neria
- F Claeyssens
- F Himo
- F Ogliaro
- F Ogliaro
- FP Guengerich
- G Monard
- G Tresadern
- GA Cisneros
- GA Kaminski
- GA Kaminski
- GA Kaminski
- GD Ruggiero
- GH Li
- H Guo
- H Park
- HL Woodcock
- HM Berman
- I Antes
- IV Vorobyov
- J AÅqvist
- J Bentzien
- J Florian
- J Gumbart
- J Khandogin
- J Khandogin
- JA McCammon
- JC Hermann
- JC Hermann
- JC Hermann
- JC Phillips
- JC Schoneboom
- JL Gao
- JL Gao
- JN Harvey
- JP McNamara
- JW Ponder
- JW Ponder
- JZ Pu
- JZ Pu
- JZ Pu
- K Nam
- K Yoshizawa
- KB Cho
- KE Ranaghan
- KE Ranaghan
- KE Ranaghan
- L Jensen
- L Masgrau
- L Ridder
- L Ridder
- L Ridder
- L Ridder
- LD Schuler
- M Dittrich
- M Eichinger
- M Garcia-Viloca
- M Garcia-Viloca
- M Karplus
- M Karplus
- M Pirmohamed
- M Schaefer
- M Strajbl
- MA Cunningham
- MHM Olsson
- MHM Olsson
- MJ de Groot
- MJ Field
- MJ Field
- MP Gleeson
- MS Lee
- MS Lee
- MSP Sansom
- N Ferre
- N Foloppe
- N Gresh
- N Reuter
- P Amara
- P Carloni
- P Ferrara
- P Kast
- P Schaefer
- P Varnai
- PD Lyne
- PD Lyne
- PH Konig
- PY Ren
- Q Cui
- Q Cui
- R Car
- R Elber
- RA Friesner
- S Antonczak
- S Bjelic
- S Hur
- S Hur
- S Hur
- S Martì
- S Martì
- S Martì
- S Martì
- S Martì
- S Martì
- S Park
- S Patel
- S Shaik
- SE Feller
- SJ Weiner
- SP de Visser
- SP de Visser
- SP Greatbanks
- T Borowski
- T Lazaridis
- TC Bruice
- TD Poulsen
- TE Cheatham III
- TE Cheatham III
- TE Cheatham III
- U Mayor
- U Röthlisberger
- V Daggett
- V Guallar
- VM Anisimov
- W Im
- WD Cornell
- WL Jorgensen
- WL Jorgensen
- WL Jorgensen
- WP Im
- WRP Scott
- X Assfeld
- X Prat-Resina
- YK Zhang
- YK Zhang
- YS Lee
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- 01/01/2007
- Field of study
Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling
- Author
- A Bassan
- A Crespo
- A Crespo
- A Fersht
- A Imberty
- A Kohen
- A Lodola
- A Shurki
- A Vaart Van der
- A Warshel
- A Warshel
- A Warshel
- AD French
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- AD MacKerell Jr
- AJ Mulholland
- AJ Mulholland
- AJ Mulholland
- AJ Mulholland
- AR Dinner
- B Kuhlman
- B Meunier
- B Roux
- B Szefczyk
- BC Kim
- BR Brooks
- C Alhambra
- CF Wong
- CJ Woods
- CL Brooks III
- CM Bathelt
- CM Bathelt
- CM Bathelt
- CRW Guimarães
- CRW Guimarães
- D Das
- D Riccardi
- DA Case
- DG Xu
- DJ Price
- DK Remler
- E Harder
- E Neria
- F Claeyssens
- F Himo
- F Ogliaro
- F Ogliaro
- FP Guengerich
- G Monard
- G Tresadern
- GA Cisneros
- GA Kaminski
- GA Kaminski
- GA Kaminski
- GD Ruggiero
- GH Li
- H Guo
- H Park
- HL Woodcock
- HM Berman
- I Antes
- IV Vorobyov
- J AÅqvist
- J Bentzien
- J Florian
- J Gumbart
- J Khandogin
- J Khandogin
- JA McCammon
- JC Hermann
- JC Hermann
- JC Hermann
- JC Phillips
- JC Schoneboom
- JL Gao
- JL Gao
- JN Harvey
- JP McNamara
- JW Ponder
- JW Ponder
- JZ Pu
- JZ Pu
- JZ Pu
- K Nam
- K Yoshizawa
- KB Cho
- KE Ranaghan
- KE Ranaghan
- KE Ranaghan
- L Jensen
- L Masgrau
- L Ridder
- L Ridder
- L Ridder
- L Ridder
- LD Schuler
- M Dittrich
- M Eichinger
- M Garcia-Viloca
- M Garcia-Viloca
- M Karplus
- M Karplus
- M Pirmohamed
- M Schaefer
- M Strajbl
- MA Cunningham
- MHM Olsson
- MHM Olsson
- MJ de Groot
- MJ Field
- MJ Field
- MP Gleeson
- MS Lee
- MS Lee
- MSP Sansom
- N Ferre
- N Foloppe
- N Gresh
- N Reuter
- P Amara
- P Carloni
- P Ferrara
- P Kast
- P Schaefer
- P Varnai
- PD Lyne
- PD Lyne
- PH Konig
- PY Ren
- Q Cui
- Q Cui
- R Car
- R Elber
- RA Friesner
- S Antonczak
- S Bjelic
- S Hur
- S Hur
- S Hur
- S Martì
- S Martì
- S Martì
- S Martì
- S Martì
- S Martì
- S Park
- S Patel
- S Shaik
- SE Feller
- SJ Weiner
- SP de Visser
- SP de Visser
- SP Greatbanks
- T Borowski
- T Lazaridis
- TC Bruice
- TD Poulsen
- TE Cheatham III
- TE Cheatham III
- TE Cheatham III
- U Mayor
- U Röthlisberger
- V Daggett
- V Guallar
- VM Anisimov
- W Im
- WD Cornell
- WL Jorgensen
- WL Jorgensen
- WL Jorgensen
- WP Im
- WRP Scott
- X Assfeld
- X Prat-Resina
- YK Zhang
- YK Zhang
- YS Lee
- Publication venue
- 'Springer Fachmedien Wiesbaden GmbH'
- Publication date
- 01/01/2007
- Field of study
Hydrodynamics of Vegetated Channels
- Author
- A Dittrich
- A Dittrich
- A Gurnell
- A Gurnell
- A Lima de
- A Sukhodolov
- A Vargas-Luna
- AF Lightbody
- AM Folkard
- AM Gurnell
- AM Ricardo
- AN Sukhodolov
- AT King
- B Statzner
- BC Yen
- C Godin
- C Zeng
- CAME Wilson
- CAME Wilson
- CS James
- D Coles
- D Plew
- D Poggi
- D Souliotis
- DM Richardson
- DM Temple
- DS Rhee
- DW Knight
- E Kubrak
- E Kubrak
- E Langre de
- E Langre de
- E Pasche
- EM Yager
- F Gosselin
- F Gosselin
- F Siniscalchi
- GA Janauer
- GV Wilkerson
- H Schlichting
- H Sinoquet
- HM Nepf
- HM Nepf
- HM Nepf
- HM Nepf
- I Albayrak
- I Albayrak
- J Aberle
- J Jalonen
- J Jalonen
- J Jalonen
- J Jalonen
- J Järvelä
- J Järvelä
- J Järvelä
- JC Curran
- JC Green
- JC Green
- JD Ackerman
- K Sand-Jensen
- K Shiono
- K Västilä
- K Västilä
- L Chen
- L Zong
- M Luhar
- M Luhar
- M Paul
- M Sanjou
- MC Stone
- N Czarnomski
- N Kouwen
- N Kouwen
- N Kouwen
- N Nikora
- O Miler
- O Miler
- P Whittaker
- PF Grant
- RE Thomas
- RM Li
- S Alben
- S Chakrabarti
- S Petryk
- S Puijalon
- S Vogel
- S Vogel
- SM Cameron
- T Okamoto
- T Schoneboom
- T Stoesser
- T Stoesser
- TA Okamoto
- TA Sukhodolova
- U Stephan
- V Neary
- V Nikora
- V Nikora
- V Nikora
- V Nikora
- V Nikora
- VI Nikora
- VJ Palmer
- WR Osterkamp
- X Sun
- Y Tanino
- Z Chen
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Resistance and reconfiguration of natural flexible submerged vegetation in hydrodynamic river modelling
- Author
- A Crosato
- A Montakhab
- A Vargas-Luna
- A Vargas-Luna
- AC Ortiz
- AM Arboleda
- AM Folkard
- AM Folkard
- AM Folkard
- AM Gurnell
- AT King
- BM Stone
- C Gibbins
- CA Extence
- CAME Wilson
- CAME Wilson
- Dieter Meire
- DM Temple
- E Langre de
- EW Koch
- F Huthoff
- F Siniscalchi
- F Siniscalchi
- F Wu
- F Wu
- FH Dawson
- G Ciraolo
- GJ Ancrement
- HM Nepf
- HM Nepf
- HM Nepf
- HM Nepf
- J Aberle
- J Horppila
- J Jalonen
- J Jarvela
- J Jarvela
- J Schoelynck
- J Schoelynck
- J-M Hervouet
- JC Green
- Jonas Schoelynck
- JT Dijkstra
- JT Dijkstra
- K Sand-Jensen
- K Sand-Jensen
- KD Bal
- KD Bal
- KD Bal
- Kerst Buis
- Kris D Bal
- L Doncker De
- LGH Amaral do
- LJ Zong
- M Luhar
- M Tal
- MF Bakry
- MJ Baptist
- ML Zhang
- N Kouwen
- N Nikora
- P Franklin
- P Whittaker
- Patrick Meire
- Peter Troch
- S Hoerner
- S Puijalon
- S Puijalon
- S Umeda
- Stijn Temmerman
- T Schoneboom
- TA Sukhodolova
- TI Marjoribanks
- U Stephan
- V Nikora
- Veerle Verschoren
- VT Chow
- W Nardin
- W Vandenbruwaene
- ZB Chen
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
QM/MM Investigations Of Organic Chemistry Oriented Questions
- Author
- A Aggarwal
- A Amadei
- A Avoird van der
- A Avoird van der
- A Avoird van der
- A Banerjee
- A Brunger
- A Burquel
- A Cavalli
- A Delabie
- A Dreuw
- A Dreuw
- A Eilmes
- A Elliot
- A Goodrow
- A Goodrow
- A Goodrow
- A Grossfield
- A Hesselmann
- A Heyden
- A Heyden
- A Imberty
- A Klamt
- A Laio
- A Matteo di
- A Munozpaez
- A Munozpaez
- A Neumaier
- A Okur
- A Olaya-Castro
- A Paasche
- A Pedone
- A Pedone
- A Schafer
- A Sharir-Ivry
- A Shurki
- A Shurki
- A Smellie
- A Suenaga
- A Szabo
- A Tongraar
- A Tongraar
- A Tongraar
- A Tongraar
- A Tongraar
- A Tongraar
- A Tongraar
- A Tongraar
- A Toniolo
- A Toniolo
- A Wallqvist
- A Warshel
- A Warshel
- A Warshel
- A Warshel
- A Warshel
- A Warshel
- A Warshel
- A Warshel
- A Zheludev
- AA Sokol
- AB Pribil
- AB Pribil
- AC Grimsdale
- AD Dutoi
- AD MacKerell
- AD MacKerell
- AD MacKerell
- ADJ MacKerell
- AE Cho
- AG Maldonado
- AJ Misquitta
- AJ Mulholland
- AJ Mulholland
- AK Rappe
- AM Mohammed
- AM Tokmachev
- AM Virshup
- AN Alexandrova
- AN Sheppard
- APE Kunz
- APE Kunz
- AR Leach
- AR Leach
- AT Hagler
- AV Arbuznikov
- AV Arbuznikov
- AV Arbuznikov
- AV Arbuznikov
- B Beck
- B Corry
- B Engels
- B Engels
- B Engels
- B Engels
- B Engels
- B Engels
- B Engels
- B Engels
- B Engels
- B Engels
- B Jeziorski
- B Peters
- B Wang
- B Wang
- BA Gregg
- BG Levine
- BK Radak
- BM Rode
- BM Rode
- BM Sattelle
- BS Mallik
- BY Ma
- C Adamo
- C Bernini
- C Chipot
- C Curutchet
- C Hartwigsen
- C Houriez
- C Houriez
- C Lennartz
- C Nonnenberg
- C Ochsenfeld
- C Oostenbrink
- C Peter
- C Schiffmann
- C Shang
- C Wüllen van
- CA Floudas
- CB Nielsen
- CD Sherrill
- CF Schwenk
- CG Zhan
- CJ Casewit
- CJ Cerjan
- CJ Cramer
- CJ Men
- CJ Pickard
- CJR Illingworth
- CJR Illingworth
- CL Brooks
- CL Stanton
- CM Aguilar
- CM Chu
- CR Corbeil
- CRA Catlow
- CRA Catlow
- CX Liang
- D Bakowies
- D Balcells
- D Balcells
- D Beglov
- D Beljonne
- D Beljonne
- D Belle van
- D Bucher
- D Feller
- D Goldfarb
- D Karaboga
- D Karaboga
- D Karaboga
- D Riccardi
- D Riccardi
- D Roca-Sanjuan
- D Satoh
- D Sheppard
- D Spoel van der
- D Xenides
- DA Adriaens
- DA Scherlis
- DA Singleton
- DA Svistunenko
- DE Bikiel
- DG Leopold
- DJ Tozer
- DJ Wales
- DJ Wales
- DM Chipman
- DM Koch
- DM York
- DP Geerke
- DP Geerke
- DP Geerke
- DR Yarkony
- E Cances
- E Harder
- E Hennebicq
- E Hinteregger
- E Lenthe van
- E Lindahl
- E Sanchez-Garcia
- EC Beret
- EG Hohenstein
- EJ Heller
- ER Johnson
- F Bernardi
- F Bernardi
- F Bessac
- F Claeyssens
- F Eckert
- F Endres
- F Feng
- F Himo
- F Jensen
- F Maseras
- F Masson
- F Neese
- F Neese
- F Sicilia
- FH Stillinger
- FH Stillinger
- FJ Vesely
- FS Lee
- G Bohm
- G Brancato
- G Brancato
- G Brancato
- G Brancato
- G Chang
- G Drudis-Sole
- G Estiu
- G Henkelman
- G Henkelman
- G Henkelman
- G Henkelman
- G Horowitz
- G Jancso
- G Jansen
- G Jansen
- G Jansen
- G Klebe
- G Monard
- G Monard
- G Náray-Szabó
- G Schreckenbach
- G Vayner
- GA DiLabio
- GA DiLabio
- GA Kaminski
- GA Kaminski
- GA Kaminski
- GB Rocha
- GD Scholes
- GD Seabra
- GH Lushington
- GH Lushington
- GH Lushington
- GM Arantes
- GM Torrie
- GM Torrie
- GP Gippert
- H Benedict
- H Bolvin
- H Grubmuller
- H Gunaydin
- H Helten
- H Helten
- H Hu
- H Hu
- H Hu
- H Hu
- H Hu
- H Hu
- H Langer
- H Lin
- H Lin
- H Ohtaki
- H-B Xie
- HA Scheraga
- HB Yu
- HF Schaefer
- HJ Kulik
- HJ Werner
- HJ Werner
- HL Woodcock
- HM Netzloff
- HM Senn
- HM Senn
- HM Senn
- HM Senn
- HM Senn
- HM Zhao
- HP Hersleth
- HS Frank
- HU Suter
- HU Suter
- HU Suter
- HW Spiess
- I Adamovic
- I Adamovic
- I Ciofini
- I Daidone
- I Hwang
- I Shavitt
- IG Tironi
- IH Hillier
- IJ Chen
- IJ Chen
- IJ Chen
- IV Vorobyov
- J Andzelm
- J Aqvist
- J Autschbach
- J Baker
- J Chandrasekhar
- J Chandrasekhar
- J Cirujeda
- J Cornil
- J Fanfrlik
- J Gao
- J Gao
- J Gao
- J Gao
- J Gauss
- J Gauss
- J Gauss
- J Gauss
- J Guthmuller
- J Hudecova
- J Jeon
- J Jung
- J Kostrowicki
- J Kussmann
- J Kästner
- J Kästner
- J Kästner
- J Moult
- J Neugebauer
- J Neugebauer
- J Neugebauer
- J Neugebauer
- J Sadowski
- J Sauer
- J Simons
- J Sponer
- J Sponer
- J To
- J Tomasi
- J Tomasi
- J Vaara
- J Wang
- JAD MacKerell
- JBO Mitchell
- JC Phillips
- JC Poully
- JC Schoneboom
- JD Bernal
- JD Thompson
- JE Harriman
- JF Harrison
- JG Kirkwood
- JG Warren
- JH Chen
- JH Jensen
- JH Lii
- JH Lii
- JI Garcia
- JJP Stewart
- JJP Stewart
- JJP Stewart
- JJP Stewart
- JL Banks
- JL Bredas
- JL Bredas
- JL Gao
- JL Gao
- JL Gao
- JL Gao
- JLR Arrondo
- JM Goodman
- JM Hermida-Ramon
- JM Lu
- JM Olsen
- JM Olsen
- JP McNamara
- JP Piquemal
- JP Valleau
- JR Maple
- JR Maple
- JR Pliego
- JS Rowlinson
- JW Ponder
- JZ Pu
- K Fujimoto
- K Funken
- K Gundertofte
- K Hori
- K Morokuma
- K Nam
- K Nilsson
- K Nilsson
- K Raha
- K Vanommeslaeghe
- K Vengadesan
- KA Kistler
- KA Kistler
- KE Ranaghan
- KJ Jalkanen
- KM Neyman
- KMJ Merz
- KN Kirschner
- KR Geethalakshmi
- KS Watts
- KW Sattelmeyer
- KW Sattelmeyer
- L Blancafort
- L Blancafort
- L Gisslen
- L Hemmingsen
- L Petersen
- L Poulsen
- L Ridder
- L Ridder
- L Rulisek
- LA Nafie
- LB Knight
- LB Morales
- LC Menikarachchi
- LD Barron
- LD Barron
- LD Barron
- LG Pedersen
- LH Hu
- LL Thomas
- LV Slipchenko
- M Alfonso-Prieto
- M Beer
- M Ben-Nun
- M Berkowitz
- M Beyer
- M Buehl
- M Caricato
- M Christen
- M Christl
- M Clark
- M Cococcioni
- M Cossi
- M Cossi
- M Cossi
- M Cossi
- M Eckert-Maksic
- M Elstner
- M Elstner
- M Feig
- M Garavelli
- M Garavelli
- M Goldstein
- M Gratzel
- M Hloucha
- M Hoffmann
- M Iannuzzi
- M Kaupp
- M Kaupp
- M Kirkilionis
- M Klahn
- M Klessinger
- M Marchi
- M Mladenovic
- M Mladenovic
- M Mladenovic
- M Mladenovic
- M Muhlhauser
- M Munzarova
- M Nanias
- M Oncak
- M Parac
- M Pavone
- M Peric
- M Peric
- M Peric
- M Peric
- M Ruckenbauer
- M Said
- M Said
- M Schmittel
- M Schulz-Dobrick
- M Schutz
- M Schutz
- M Sierka
- M Staikova
- M Svensson
- M Tafipolsky
- M Tateno
- M Valiev
- M Wanko
- M Zgarbova
- MA Cunningham
- MA Robb
- MA Rohrdanz
- MA Spackman
- MA Spackman
- MA Thompson
- MA Thompson
- MAL Marques
- MB Huang
- MB Peters
- MB Tessier
- MC Colombo
- MC Curet-Arana
- MCG Lebrero
- ME Moret
- ME Moret
- MF Ruiz-López
- MJ Bearpark
- MJ Bearpark
- MJ Bearpark
- MJ Bearpark
- MJ Bearpark
- MJ Bearpark
- MJ Field
- MJ Field
- MJG Peach
- MJS Dewar
- MJS Dewar
- MJS Dewar
- ML Munzarova
- MP Gleeson
- MP Repasky
- MQ Fatmi
- MQ Fatmi
- MQ Fatmi
- MR Silva-Junior
- MS Gordon
- MS Santosh
- MT Oakley
- MW Kamp van der
- N Berova
- N Foloppe
- N Gilka
- N Jardillier
- N Kallrot
- N Misra
- N Nevins
- N Nevins
- N Otte
- N Rega
- N Reuter
- N Takenaka
- N Yu
- NJ Brookes
- NJ Turro
- NL Allinger
- NL Allinger
- NL Allinger
- NL Allinger
- NL Allinger
- O Acevedo
- O Acevedo
- O Acevedo
- O Acevedo
- O Acevedo
- O Acevedo
- O Acevedo
- O Acevedo
- O Acevedo
- O Acevedo
- O Matsuoka
- O Vahtras
- OL Malkina
- OL Malkina
- P Amara
- P Amara
- P Amara
- P Bopp
- P Bour
- P Bour
- P Cieplak
- P Cieplak
- P Cimino
- P Drude
- P Grochowski
- P Hobza
- P Hobza
- P Hobza
- P Intharathep
- P Intharathep
- P Kollman
- P Maurer
- P Schaefer
- P Sherwood
- P Sherwood
- P Sherwood
- P Soderhjelm
- P Stipa
- P-D Fan
- PC Hilberty
- PD Lyne
- PEM Lopes
- PEM Siegbahn
- PEM Siegbahn
- PF Loos
- PH Konig
- PHL Sit
- PHL Sit
- PJ Stephens
- PK Biswas
- PL Polavarapu
- PM Dinh
- PN Day
- PW Musch
- PW Musch
- PY Ayala
- R Armunanto
- R Bjornsson
- R Eisenschlitz
- R McWeeny
- R Poteau
- R Poteau
- R Scholz
- R Sharma
- R Vicik
- RA Friesner
- RA Friesner
- RA Marcus
- RA Mata
- RC Glen
- RC Walker
- RDJ Froese
- RDJ Froese
- RE Bruccoleri
- RF Fink
- RF Fink
- RF Fink
- RJ Hall
- RM Gester
- RM Nicoll
- RW Zwanzig
- S Abel
- S Brownridge
- S Dapprich
- S Difley
- S Eckard
- S Feldgus
- S Feldgus
- S Fux
- S Goedecker
- S Grimm
- S Grimme
- S Hamad
- S Hayashi
- S Honda
- S Humbel
- S Kaminski
- S Komin
- S Lifson
- S Ling
- S Moon
- S Moon
- S Narayan
- S Naumov
- S Patel
- S Patel
- S Qin
- S Santra
- S Shaik
- S Shaik
- S Shaik
- S Sinnecker
- S Sklenak
- S Vancoillie
- S Yoo
- SA French
- SA French
- SA Patel
- SC Rossle
- SD Schwartz
- SD Wetmore
- SF Sousa
- SL Mayo
- SM LaPointe
- SM Mattar
- SM Mattar
- SM Mattar
- SO Nielsen
- SP Brown
- SR Forrest
- SR Forrest
- SR Wilson
- SS Azam
- SS Shaik
- SS Shaik
- SV Sambasivarao
- SW Rick
- SW Rick
- T Benighaus
- T Darden
- T Fangstrom
- T Forster
- T Forster
- T Forster
- T Head-Gordon
- T Heine
- T Helgaker
- T Helgaker
- T Helgaker
- T Helgaker
- T Huber
- T Kerdcharoen
- T Kerdcharoen
- T Kerdcharoen
- T Kruger
- T Laino
- T Laino
- T Malaspina
- T Matsubara
- T Pullerits
- T Simonson
- T Tuttle
- T Vreven
- T Vreven
- T Yagasaki
- T Yaita
- T Yanai
- TA Halgren
- TA Halgren
- TA Halgren
- TA Halgren
- TA Halgren
- TA Halgren
- TA Halgren
- TA Keiderling
- TC Bruice
- TE Exner
- TE Exner
- TH Rod
- TJ Martinez
- TM Chang
- TN Truong
- TP Straatsma
- TPM Goumans
- TPM Goumans
- TPM Goumans
- TPM Goumans
- TS Hofer
- TV Albu
- TZ Mordasini
- U Eichler
- U Essmann
- U Kaatze
- U Manthe
- U Manthe
- U Ryde
- U Ryde
- U Ryde
- U Ryde
- U Ryde
- U Ryde
- U Ryde
- U Ryde
- UC Singh
- UF Rohrig
- V Barone
- V Barone
- V Barone
- V Barone
- V Barone
- V Barone
- V Barone
- V Buback
- V Gogonea
- V Hornak
- V May
- V Vchirawongkwin
- V Vchirawongkwin
- VI Chizhik
- VI Danilov
- VM Anisimov
- VP Ananikov
- VT Pham
- W Herbst
- W Horspool
- W Im
- W Jiang
- W Koch
- W Quapp
- W Reuter
- W Thiel
- W Thiel
- W Weber
- W Wei
- W Weltner
- W Wu
- W Wu
- W Wu
- WC Swope
- WD Arnold
- WD Cornell
- WD Cornell
- WF Gunsteren van
- WF Gunsteren van
- WH Press
- WL Jorgensen
- WL Jorgensen
- WL Jorgensen
- WL Jorgensen
- WL Jorgensen
- WRP Scott
- WS Xie
- WS Xie
- WT Borden
- WTM Mooij
- X Assfeld
- X Chen
- X Chen
- X Li
- XC Zeng
- XC Zeng
- Y Duan
- Y Kubozono
- Y Marcus
- Y Marcus
- Y Yang
- Y Yonezawa
- Y Yonezawa
- Y Zhang
- Y Zhang
- Y Zhang
- Y Zhang
- Y-W Hsiao
- YD Yang
- YK Zhang
- YL Lin
- YS Jung
- YS Jung
- YT Chang
- YW Hsiao
- YY Ohnishi
- YY Zheng
- ZQ Li
- ZX Lin
- ZX Wang
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study