8 research outputs found
Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology
- Author
- AL Tchougréeff
- AM Tokmachev
- AM Tokmachev
- AM Tokmachev
- AM Tokmachev
- AM Tokmachev
- AM Tokmachev
- AM Tokmachev
- Andrei L. Tchougréeff
- Andrey M. Tokmachev
- C Knight
- C Knight
- C Knight
- C Knight
- C Luo
- DJ Anick
- F Mikami
- J-L Kuo
- J-L Kuo
- JD Bernal
- MV Kirov
- P Jeszenszki
- PR Surján
- Richard Dronskowski
- S Yoo
- SJ Singer
- V Chihaia
- V Hoepfner
- V Hoepfner
- VL Deringer
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
No full textEmerging two-dimensional ferromagnetism in silicene materials
- Author
- A Molle
- A Molle
- AJ Mannix
- AM Tokmachev
- AM Tokmachev
- AR Allnatt
- B Huang
- C Bonet
- C Gong
- C Grazianetti
- D Jose
- D Pesin
- D Zhong
- DV Averyanov
- E Noguchi
- F Katmis
- GZ Magda
- H González-Herrero
- J Girovsky
- J Niu
- J Zhao
- JU Lee
- K De’Bell
- L Tao
- N Nagaosa
- N Samarth
- NB Le
- ND Mermin
- P Bruno
- P Bruno
- P Pflugradt
- P Wei
- S Li
- S Sanna
- SC Wu
- T Zhao
- W Han
- W Ju
- WF Tsai
- X Wang
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
No full textDe glaciēbus or deductive molecular mechanics of ice polymorphs
- Author
- ABF Duncan
- AL Tchougréeff
- AL Tchougréeff
- AL Tchougréeff
- AL Tchougréeff
- AL Tchougréeff
- AM Tokmachev
- Andrei L. Tchougréeff
- BI Strukov
- CA Coulson
- CA Coulson
- CA Coulson
- CCJ Roothaan
- CG Pimentel
- D Eisenberg
- DR Salahub
- DR Salahub
- DV Antsyshkin
- E Lombardi
- G Höjer
- G Malenkov
- H Weyl
- HA Bent
- I Mayer
- IG Kaplan
- J Lekner
- J Lekner
- JA Pople
- JD Bernal
- JLF Abascal
- JM Luttinger
- JM Sichel
- K Momma
- L Pauling
- M Marqués
- P Schuster
- PAM Dirac
- Ph Pruzan
- PL Ayers
- RJ Hach
- RJ Hemley
- RS Mulliken
- S Casassa
- S Maintz
- S Maintz
- S Shaik
- VF Petrenko
- VL Deringer
- VN Tutubalin
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
No full textStrictly Localised Molecular Orbitals in QM/MM Methods
- Author
- A Fornili
- A Fornili
- A Huzinaga
- A Warshel
- AJ Stone
- AJ Stone
- AJ Stone
- AL Tchougréeff
- AM Tokmachev
- CCJ Roothaan
- DG Fedorov
- DM Philipp
- DM Philipp
- E Gianinetti
- G Hong
- G Náray-Szabó
- G Náray-Szabó
- GF Smits
- GG Ferenczy
- GG Ferenczy
- GG Ferenczy
- GG Ferenczy
- GG Ferenczy
- GG Ferenczy
- GG Ferenczy
- GG Ferenczy
- H Lin
- H Lin
- H Stoll
- HM Senn
- I Antes
- J Gao
- J Jung
- J Jung
- J Pipek
- J Pu
- J Pu
- JA Pople
- JG Ángyán
- M Couty
- M Sironi
- MW Schmidt
- N Ferré
- N Ferré
- N Reuter
- PO Löwdin
- RB Murphy
- T-S Lee
- TA Wesołowski
- TA Wesołowski
- TA Wesołowski
- TL Gilbert
- V Théry
- W Yang
- W Yang
- WD Cornell
- WH Adams
- WH Adams
- WH Adams
- WJ Hehre
- X Assfeld
- X He
- Y Kitagawa
- Y Sakai
- Y Zhang
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
No full textDissociation of polycyclic aromatic hydrocarbons at high energy: MD/DFTB simulations versus collision experiments
- Author
- A Lawicki
- A Léger
- A Oliveira
- A Orden Van
- A Simon
- A. Simon
- AM Tokmachev
- B West
- B West
- B West
- BA McGuire
- C Falvo
- D Bordenave-Montesquieu
- D Porezag
- E Rauls
- EA Solano
- EK Campbell
- ER Micelotta
- ER Micelotta
- F Lepine
- F. X. Gadéa
- FC Gillett
- G Seifert
- G Trinquier
- G Trinquier
- J Cami
- J Postma
- J Zhen
- J. P. Champeaux
- JP Champeaux
- JP Champeaux
- K Sellgren
- KF Hall
- L Boschman
- LJ Allamandola
- M Elstner
- M Gatchell
- M Gatchell
- M Gatchell
- M Rapacioli
- M Rapacioli
- M Rudd
- M. Rapacioli
- M. Sence
- MH Stockett
- MH Stockett
- O Berné
- P Grande
- P Jusko
- P Parneix
- P. Moretto Capelle
- R Bredy
- R Siebenmorgen
- R Visser
- S Lias
- S Martin
- SJ Stuart
- SN Reddy
- SN Reddy
- T Frauenheim
- T Frauenheim
- Y Bentarcurt
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
No full textLocalization of Quorum Sensing by Extracellular Polymeric Substances (EPS): Considerations of In Situ Signaling
- Author
- A Camilli
- A Eberhard
- A Houry
- AA Dandekar
- AC Dohnalkova
- AL Schaefer
- AM Tokmachev
- AW Decho
- AW Decho
- AW Decho
- AW Decho
- AW Decho
- AW Decho
- B Zippel
- BA Hense
- BR Boles
- C Dupraz
- C Dupraz
- C Mayer
- CB Whitchurch
- D Beer De
- D Beer De
- D Brogioli
- DE Nivens
- DG Davies
- E Guiot
- F Aldeek
- F Waharte
- G Stone
- GD Geske
- GP Dubey
- H-C Flemming
- H-C Flemming
- H-C Flemming
- IW Sutherland
- J Buitink
- J Schmidt
- J Wingender
- JD Smith
- JM Yarwood
- JP Pezacki
- JR Lawrence
- KC Rice
- KD Jackson
- KH Nealson
- KH Nealson
- KH Nealson
- KK Jefferson
- L Friedman
- L Keller
- L Ma
- L Mashburn-Warren
- L Tang
- L Zeiri
- LM Mashburn
- M Allesen-Holm
- M Potts
- M Potts
- M Potts
- M Strathmann
- MB Miller
- O Braissant
- O Braissant
- O Braissant
- P Verdugo
- PS Stewart
- PS Stewart
- PS Stewart
- PS Stewart
- PT Visscher
- R Briandet
- R Späth
- RC Hunter
- RJ Redfield
- RS Wotton
- S Gantner
- S Schauder
- S Schulz
- SA Rani
- SD Daddi-Oubekka
- SD Miller
- SP Diggle
- SR Schooling
- T Bjarnsholt
- T Ophir
- T Tanaka
- T Tolker-Neilsen
- T-O Peulen
- TR Neu
- TR Neu
- U Böckelmann
- U Böckelmann
- WC Fuqua
- WW Nichols
- Y Chao
- Y Cui
- Y Gilbert
- YA Gorby
- Z Zhang
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
No full textAn overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces
- Author
- A Ferretti
- A García-Vela
- A Heyden
- A Toniolo
- A Toniolo
- A Toniolo
- A Toniolo
- A Toniolo
- A Troisi
- AD McLachlan
- AK Belyaev
- AL Kaledin
- AL Thompson
- AM Tokmachev
- AM Virshup
- AR Menzeleev
- AV Akimov
- AV Akimov
- AW Jasper
- AW Jasper
- B Baumeier
- B Kaduk
- B Kaduk
- B Lasorne
- B Lasorne
- B Lasorne
- BFE Curchod
- BFE Curchod
- BFE Curchod
- BFE Curchod
- BG Levine
- BG Levine
- BG Levine
- BG Levine
- BH Lengsfield III
- BK Kendrick
- BM Ladanyi
- BR Landry
- BR Smith
- C Angeli
- C Angeli
- C Ciminelli
- C Ciminelli
- C Ciminelli
- C Collaveri
- C Curutchet
- C Hu
- C Hu
- C Lasser
- C Leforestier
- C Martin
- C Zhu
- C Zhu
- CA Schwerdtfeger
- CR Evenhuis
- CR Evenhuis
- CR Marian
- CSM Allan
- D Geissler
- D Laage
- D Mendive-Tapia
- D Nachtigallová
- D Nachtigallová
- D Polli
- D-H Lu
- DJ Tannor
- DJ Tannor
- DL Bunker
- DR Yarkony
- DS Sholl
- DV Shalashilin
- DV Shalashilin
- E Dunkel
- E Fabiano
- E Fabiano
- E Martínez-Núñez
- E Tapavicza
- E Wigner
- EJ Heller
- EJ Heller
- EJ Heller
- F Bernardi
- F Plasser
- F Santoro
- F Santoro
- F Shimojo
- F Spiegelmann
- FF Carvalho de
- FF Carvalho de
- G Bussi
- G Cui
- G Czakó
- G Floss
- G Granucci
- G Granucci
- G Granucci
- G Granucci
- G Granucci
- G Granucci
- G Granucci
- G Granucci
- G Parlant
- G Stock
- G Stock
- G Tiberio
- G Tomasello
- G Tomasello
- GA Jones
- GA Worth
- GA Worth
- GA Worth
- GA Worth
- GA Worth
- GA Worth
- Giovanni Granucci
- H Köppel
- H Köppel
- H Nieber
- H Nieber
- H Tamura
- H Tao
- H-D Meyer
- H-D Meyer
- HC Longuet-Higgins
- HM Jaeger
- HM Senn
- I Antes
- I Burghardt
- I Frank
- I Tavernelli
- I Tavernelli
- I Tavernelli
- I Tavernelli
- I Tavernelli
- IF Galván
- J Finley
- J Petersen
- J Petersen
- J Petersen
- J Pittner
- J Tomasi
- J Vura-Weis
- J-Y Fang
- JA Gámez
- JB Schönborn
- JB Schönborn
- JC Burant
- JC Tully
- JC Tully
- JC Tully
- JC Tully
- JE Subotnik
- JE Subotnik
- JG López
- JJ Bajo
- JJ Bajo
- JJ Szymczak
- JJ Szymczak
- JJP Stewart
- JM Hostettler
- JP Bowen
- JP Malhado
- JR Faeder
- JR Schmidt
- JR Schmidt
- JR Stine
- K Giese
- K Giri
- K Husimi
- K Park
- K Saita
- K Saita
- K Thompson
- K Yagi
- KF Hall
- L Creatini
- L Favero
- L Joubert-Doriol
- L Liu
- L Martínez-Fernández
- L Spörkel
- L Sun
- L Wang
- M Araújo
- M Barbatti
- M Barbatti
- M Barbatti
- M Barbatti
- M Barbatti
- M Barbatti
- M Ben-Nun
- M Ben-Nun
- M Ben-Nun
- M Ben-Nun
- M Ben-Nun
- M Boggio-Pasqua
- M Böckmann
- M Böckmann
- M Böckmann
- M Desouter-Lecomte
- M Garavelli
- M Hillery
- M Monteferrante
- M Parrinello
- M Persico
- M Persico
- M Persico
- M Persico
- M Richter
- M Ronto
- M Ruckenbauer
- M Sukharev
- M Wohlgemuth
- M-C Heitz
- MA Collins
- Maurizio Persico
- MD Hack
- MD Hack
- MD Newton
- ME Casida
- MF Gelin
- MIS Röhr
- MJ Bearpark
- MJ Bedard-Hearn
- MJ Bedard-Hearn
- ML Johnson
- MP Allen
- MR Manaa
- MV Berry
- MW Schmidt
- N Kungwan
- N Makri
- N Shenvi
- NC Blais
- NL Doltsinis
- O Carstensen
- O Godsi
- O Godsi
- O Vendrell
- OV Prezhdo
- P Cattaneo
- P Cattaneo
- P Cattaneo
- P Cattaneo
- P Cattaneo
- P Giannozzi
- P Hurd
- P Leuven Van
- P Marquetand
- P Sauer
- PD Chowdary
- PF Huo
- PRL Markwick
- PV Parandekar
- Q Sun
- R Baer
- R Car
- R Cimiraglia
- R Long
- R Mitrić
- R Mitrić
- R Schinke
- R Send
- RA Marcus
- RD Levine
- RE Wyatt
- RK Preston
- RN Zare
- RY Brogaard
- S Clifford
- S Fernandez-Alberti
- S Grimme
- S Hammes-Schiffer
- S Inglese
- S Kube
- S Kumar
- S Matsika
- S Neville
- S Olsen
- S Patchkovskii
- S Römer
- S Römer
- S Yamamoto
- S Yang
- S Yuan
- S Álvarez-Barcia
- SC Cheng
- SR Billeter
- SR Billeter
- SS Shaik
- T Cusati
- T Cusati
- T Mori
- T Nelson
- T Nelson
- T Pacher
- T Seideman
- T Voorhis Van
- T Vreven
- T Vreven
- T Westermann
- T Yonehara
- T Yonehara
- T Ziegler
- TC Berkelbach
- TD Kühne
- TJ Martínez
- U Müller
- U Müller
- V Cantatore
- V Sivaranjana Reddy
- W Domcke
- W Feng
- W Jakubetz
- W Mou
- WH Miller
- WH Miller
- X Sun
- X Zhu
- X Zhu
- X Zhu
- Y Dou
- Y Guo
- Y Li
- Y Lu
- Y Lu
- Y Suzuki
- YG Khait
- YL Volobuev
- Z Chen
- Z Lan
- ZB Walters
- Publication venue
- 'Springer Science and Business Media LLC'
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No full textQM/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
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- 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
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