8 research outputs found
Configuration interaction for wave functions constructed from orthogonal many-electron group orbitals
- Author
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
No full textДиамагнитная анизотропия конденсированных ароматических четырехцикличных соединений
- Author
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
No full textInexact restoration method for minimization problems arising in electronic structure calculations
- Author
- A. Fischer
- A. Palser
- C. Bris Le
- C. Yang
- C.C. Gonzaga
- C.Y. Kaya
- D. Sánchez-Portal
- E. Cancès
- E. Cancès
- E. Cancès
- E. Cancès
- E. Lenthe van
- E.E. Dolan
- E.G. Birgin
- E.G. Birgin
- E.G. Birgin
- E.G. Birgin
- E.H. Rubensson
- E.H. Rubensson
- Feodor Pisnitchenko
- G. Zhao
- J. M. Martínez
- J.B. Francisco
- J.B. Francisco
- J.H. Jensen
- J.M. Martínez
- J.M. Martínez
- J.M. Martínez
- Juliano B. Francisco
- L. Qi
- L. Thögersen
- L. Thögersen
- Leandro Martínez
- M. Barrault
- M.A. Gomes-Ruggiero
- P. Pulay
- R. Andreani
- R. Andreani
- R. Fletcher
- R. Janin
- R. Mc Weeny
- R. Pino
- S. Goedecker
- T. Helgaker
- T.H. Dunning
- W.J. Hehre
- W.W. Hager
- Publication venue
- Publication date
- 01/01/2010
- Field of study
No full textConstrained optimization, Inexact restoration, Hartree-Fock, Self-consistent field, Quadratic convergence, Numerical experiments,
Molecular Quantum Similarity and the Fundamentals of QSAR
- Author
- Allen D. M
- Amat
- Amat
- Amat L.
- Amat L.
- Balaban A. T.
- Besalú E
- Besalú E.
- Besalú E.
- Boethling R. S.
- Born M.
- Carbó R.
- Carbó R.
- Carbó R.
- Carbó R.
- Carbó R.
- Carbó R.
- Carbó-Dorca R
- Carbó-Dorca R
- Carbó-Dorca R.
- Carbó-Dorca R.
- Carbó-Dorca R.
- Carbó-Dorca R.
- Charton M.
- Constants P.
- Cramer R. D.
- Cvetković D.
- Dirac P. A. M.
- Dunn J. F.
- Eyring H.
- Fradera X.
- Gironés X.
- Gironés X.
- Gutman I.
- Harary F.
- In Borman S
- Jurs P. C.
- Kier L. B.
- Kubinyi H.
- Kubinyi H.
- Mc. Weeny R.
- Mezey P. G.
- Mihalic Z.
- Montgomery D. C.
- Myers R. H.
- Neter J.
- Ponec R.
- Randić M.
- Richon A. B.
- Robert D.
- Robert D.
- Robert D.
- Robert D.
- Shao J
- So S.-S.
- Van de Waterbeemd H.
- von Neumann J.
- Wagner M.
- Whitley D. C.
- Wold S
- Wold S.
- Wold S.
- Publication venue
- 'American Chemical Society (ACS)'
- Publication date
- Field of study
No full textElastic electron scattering from rare gases with exact exchange: a new correlation-polarisation potential
- Author
- A. Dalgarno
- C. Lee
- D. F. Register
- D. F. Register
- D. G. Thompson
- D. G. Thompson
- E. Clementi
- E. P. Wigner
- E. P. Wigner
- F. A. Gianturco
- F. A. Gianturco
- F. A. Gianturco
- F. A. Gianturco
- F. A. Gianturco
- H. P. Saha
- H. P. Saha
- H. P. Saha
- J. A. Rodriguez-Ruiz
- J. B. Furness
- J. C. Nickel
- J. E. Furst
- J. F. Williams
- J. K. O'Connell
- J. Yuan
- K. Smith
- K. T. Tang
- L. Fritsche
- M. A. Morrison
- M. A. Morrison
- N. F. Lane
- N. H. March
- N. T. Padial
- R. Colle
- R. Colle
- R. G. Parr
- R. Marriott
- R. Mc Weeny
- S. Hara
- S. Hara
- S. K. Srivastava
- T. F. O'Malley
- V. Carravetta
- W. E. Kauppila
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
No full textStudy of the photoelectron and electron momentum spectra of cyclopentene using benchmark Dyson orbital theories
- Author
- Acharpen
- Allen
- Allinger
- Allinger Jr
- Bauman
- Becke
- Beckett
- Besnard
- Bieri
- Brion
- Brion
- Butcher
- Carriera
- Cederbaum
- Cederbaum
- Cederbaum
- Cederbaum
- Cederbaum
- Champion
- Chao
- Cho
- Cho
- Chuan G. Ning
- Coplan
- Davis
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Deleuze
- Delezue
- Delhalle
- Duffy
- Dunning Jr
- Durig
- Duwez
- Ermer
- Feller
- Flamant
- Golod
- Green
- Gritsenko
- Gritsenko
- Hamel
- Hamers
- Hamilton
- Harris
- Harris
- Holland
- Hovis
- Huang
- Janak
- Jing K. Deng
- Kishimoto
- Knippenberg
- Knippenberg
- Kwasniewski
- Laane
- Laane
- Lascombe
- Lascombe
- Lee
- Lee
- Lentz
- Leong
- LeRoy
- Lifson
- Liu
- Liu
- Lopinski
- Malloy Jr
- Malloy Jr
- Martin
- Mathar
- Mc Weeny
- McCarthy
- McCarthy
- Meyer
- Michael S. Deleuze
- Nevins
- Ning
- Ning
- Pang
- Pickup
- Potts
- Potts
- Potts
- Rafilipomanana
- Rafilipomanana
- Rathjens Jr
- Ren
- Ren
- Riga
- Rosas
- Ruhe
- Saebø
- Schirmer
- Schirmer
- Schmidt
- Seabra
- Smithson
- Streets
- Sverdlov
- Sztraka
- Sztraka
- Tarantelli
- Tribble
- Trofimov
- Trofimov
- Ueda
- Villarreal
- Villarreal
- Villarreal
- Villarreal
- Villarreal
- von Niessen
- Warshel
- Weikert
- Wertz
- Wertz
- Wiberg
- Yamashita
- Yan R. Huang
- Zakrzewski
- Őhrn
- Publication venue
- 'Royal Society of Chemistry (RSC)'
- Publication date
- 01/01/2008
- Field of study
No full textTheory of Metal Clusters on the MgO Surface: The Role of Point Defects
- Author
- A Bogicevic
- A Bogicevic
- A D’Ercole
- A Gibson
- A Gibson
- A Markovits
- A Sanchez
- A Sanchez
- A Sanchez
- A Szabo
- A Tench
- A Zecchina
- AB Kunz
- AD Becke
- AD Becke
- AJ Tench
- AJ Tench
- AL Shluger
- AM Argo
- AM Ferrari
- AM Ferrari
- AM Ferrari
- AM Ferrari
- B Huron
- BG Dick
- C Di Valentin
- C Di Valentin
- C Lee
- C Noguera
- C Pisani
- C Pisani
- C Pisani
- C Pisani
- C Pisani
- C Pisani
- C Sousa
- C Sousa
- C Tegenkamp
- CA Scamehorn
- CA Ventrice
- CR Henry
- CRA Catlow
- CS Doyle
- CT Campbell
- CT Campbell
- D Dominguez-Ariza
- D Murphy
- D Ochs
- D Ochs
- D Peterka
- D Ricci
- D Ricci
- D Scarano
- D Scarano
- D Wolf
- DA Bonnel
- E Castanier
- E Escalona-Platero
- E Garrone
- E Giamello
- E Giamello
- E Giamello
- E Scorza
- E Wahlström
- EA Colbourn
- EA Colbourn
- F Finocchi
- F Illas
- F Illas
- F Rohr
- G Haas
- G Pacchioni
- G Pacchioni
- G Pacchioni
- G Pacchioni
- G Pacchioni
- G Pacchioni
- G Pacchioni
- G Pacchioni
- G Pacchioni
- G Pacchioni
- G Pacchioni
- G Pacchioni
- G Renaud
- G Rius
- G Schmid
- GE Brown
- H Hoffmann
- HH Lamb
- HJ Freund
- HJ Freund
- HJ Freund
- I Yudanov
- I Yudanov
- IM Abdelrehim
- IN Levine
- J Goniakovski
- J Goniakovski
- J He
- J Kramer
- J Kramer
- J Sauer
- J Shi
- J Zuo
- JA Pople
- JC Shieh
- JD Foot
- JE Wertz
- JH Harding
- JH Lunsford
- JL Anchell
- JM Matxian
- JP Perdew
- JP Perdew
- JT Ranney
- K Andersson
- K Andersson
- K Judai
- K Raghavachari
- K Raghavachari
- K Terakura
- KM Neyman
- L Giordano
- L Giordano
- L Giordano
- L Giordano
- L Giordano
- L Giordano
- L Giordano
- L Ojamäe
- L Serrano-Andrés
- LE Halliburton
- LGM Pettersson
- LN Kantorovich
- LN Kantorovich
- M Born
- M Bäumer
- M Che
- M Chiesa
- M Frank
- M Iwamoto
- M Leslie
- M Schönnenbeck
- M Sterrer
- M. Moseler
- MA Nygren
- MC Paganini
- MC Wu
- MM Abraham
- MM Abraham
- N Lopez
- N Lopez
- NB Williamson
- O Robach
- P Hohenberg
- P Stracke
- PA Cox
- PM Holmblad
- PR Taylor
- PS Bagus
- PV Sushko
- PV Susko
- R Huzimura
- R Nada
- R Orlando
- R Pandey
- R Plass
- R Plass
- R Soave
- R Wichtendahl
- R Wichtendahl
- RI Eglitis
- RJ Buenker
- RL Nelson
- RM Ormerod
- RR Sharma
- S Abbet
- S Abbet
- S Brazzelli
- S Casassa
- S Evangelisti
- S Furuyama
- S Schintke
- SA Chambers
- SD Peyerimhoff
- SH Vosko
- T Ito
- T Matsumoto
- T Schroeder
- The surface science of metal oxides
- V Luaña
- V Musolino
- V Musolino
- V Musolino
- VA Nasluzov
- VE Henrich
- VE Henrich
- VR Saunders
- W Koch
- W Kohn
- W Langel
- W Langel
- W Stevens
- Weeny RMc
- WJ Stevens
- X Carrier
- Y Chen
- Y Chen
- Y Chen
- Y Yanagisawa
- YD Kim
- YF Zhukovskii
- Z Barandiaran
- Z Sljivancanin
- Z Yang
- ZX Shen
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- 01/01/2007
- Field of study
No full textDescriptors as Probes for Inter-Molecular Interactions and External Perturbation
- Author
- A Michalak
- A Tanwar
- A Tanwar
- A Toro-Labbe
- A Zunger
- AE Reed
- AK Chandra
- AK Chandra
- AK Chandra
- AK Chandra
- AK Chandra
- AK Chandra
- AP John
- CM Breneman
- D Datta
- D Datta
- D Datta
- ES Gustavo
- F Mendez
- F Mendez
- F Mendez
- F Proft De
- FL Hirshfeld
- G Boon
- G Makov
- GI Cardenas-Jiron
- GI Cardenas-Jiron
- GP Misra
- H Chermette
- H Sekhar De
- HJ Kreuzer
- J Cioslowski
- J Cioslowski
- J Cioslowski
- J Sauer
- JA Pople
- JAE Pople
- JE Huheey
- JL Gazquez
- JL Gazquez
- JL Gazquez
- JL Gazquez
- JL Gazquez
- JOM Bockris
- JP Perdew
- K Chattaraj Pratim
- K Flurchick
- K Fukui
- K Genechten Van
- KD Sen
- KL Sebastian
- KRS Chandrakumar
- KRS Chandrakumar
- KRS Chandrakumar
- KRS Chandrakumar
- KRS Chandrakumar
- L Komorowski
- L Komorowski
- LF Pacios
- LF Pacios
- LS Cederbaum
- M Dutta
- M Eckert
- MK Harbola
- N Ernst
- P Bultinck
- P Bultinck
- P Fuentealba
- P Ganguly
- P Geerlings
- P Geerlings
- P Hohenberg
- P Mignon
- P Politzer
- P Politzer
- P Poltizer
- P Poltizer
- P Poltizer
- P Senet
- P Senet
- PK Chattaraj
- PK Chattaraj
- PK Chattaraj
- PK Chattaraj
- PK Chattaraj
- PK Chattaraj
- PK Chattaraj
- PO Lowdin
- PW Ayers
- R Bonaccorsi
- R Kar
- R Kar
- R Mc Weeny
- R Parthasarathi
- R Roy
- RA Santen van
- RF Nalewajski
- RF Nalewajski
- RF Nalewajski
- RF Nalewajski
- RFW Bader
- RFW Bader
- RG Parr
- RG Parr
- RG Parr
- RG Parr
- RG Parr
- RG Parr
- RG Pearson
- RG Pearson
- RG Pearson
- RG Pearson
- RG Pearson
- RG Pearson
- RK Roy
- RK Roy
- RK Roy
- RK Roy
- RK Roy
- RK Roy
- RK Roy
- RK Roy
- RS Mulliken
- RS Mulliken
- RT Sanderson
- RT Sanderson
- RT Sanderson
- S Arulmozhiraja
- S Damoun
- S Damoun
- S Krishanmurthy
- S Krishnamurty
- S Liu
- S Pal
- S Pal
- S Pal
- S Pal
- S Saha
- S Shetty
- SC Vinayagam
- T Gal
- T Kar
- T Shoeib
- T Shoeib
- TK Ghanty
- TK Ghanty
- TK Ghanty
- TK Ghanty
- TK Ghanty
- TK Ghanty
- TL Hill
- W Langenaeker
- W Yang
- W Yang
- W Yang
- Y Li
- Y Zhang
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
No full text
