CORE
🇺🇦
make metadata, not war
Services
Research
Services overview
Explore all CORE services
Access to raw data
API
Dataset
FastSync
Content discovery
Recommender
Discovery
OAI identifiers
OAI Resolver
Managing content
Dashboard
Bespoke contracts
Consultancy services
Support us
Support us
Membership
Sponsorship
Community governance
Advisory Board
Board of supporters
Research network
About
About us
Our mission
Team
Blog
FAQs
Contact us
Filters
5 research outputs found
Interaction and protection mechanism between li@C60 and nucleic acid bases (NABs): Performance of PM6-DH2 on noncovalent interaction of NABs-Li@C60
Author
Barone
Belash
+36 more
Bethune
Boys
Broclawik
Burrows
Cagle
Chang
Chang
Cox
Dunlap
Grimme
Grimme
Guha
Humphrey
Jalbout
Jalbout
Johnson
Klamt
Korth
Loft
Maheshwari
Mecocci
Mpourmpakis
Mpourmpakis
Mpourmpakis
Perdew
Riley
Rězáč
Slanina
Stewart
Sun
Wang
Wiberg
Yamada
Zeng
Zhang
Zhao
Publication venue
'Wiley'
Publication date
Field of study
No full text
Crossref
Treatment of adsorption of dioxane by using SiCNT toward efficient remediation of refractory organic contaminants from wastewater: DFT and DFTB-MD simulations
Author
Abbasi
Alinezhad
+71 more
Andersen
Bader
Barone
Basharnavaz
Basharnavaz
Becke
Beckett
Boys
Coleman
Cortés-Guzmán
Cui
Darvish Ganji
Eichkorn
Elstner
Esrafili
Farmanzadeh
Frauenheim
Fullana
Ganji
Georgakilas
Ghahghaey
Goerigk
Grimme
Heras-Saizarbitoria
Hirshfeld
Hourahine
Hu
Izakmehri
Izakmehri
Karges
Kendall
Larijani
Lazo-cannata
Lee
Lu
Mercan
Montagnon
Moradi
Mulliken
Neese
Niannian Yi
Nomura
Perdew
Perdew
Popelier
Qian Hu
Rezvani
Rězáč
Rězáč
Schäfer
Shuzhen Liao
Sjoberg
So
Soleymani
Tavassoli Larijani
Tesh
U
Vatankhah
Wang
Wu
Wu
Xiong
Yaseen
Yunguo Liu
Zenker
Zhang
Zhang
Zhang
Zhang
Zhen Chen
Ziesche
Publication venue
'Elsevier BV'
Publication date
Field of study
No full text
Crossref
Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems
Author
Aquilante F.
Boys S. F.
+24 more
Choi T. H.
Grimme S.
Gráfová L.
Harrison J. F.
Jankowski K.
Janowski T.
Jurečka P.
Kendall R. A.
Lee E. C.
Marshall M. S.
Marshall M. S.
Michal Pitoňák
Miroslav Melicherčík
Nicolas C.
Pavel Hobza
Pavel Neogrády
Riley K. E.
Rězáč J.
Sedlák R.
Tao F. M.
Vladimír Kellö
Whitten J. L.
Williams H. L.
Černý J.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Solvation in hydrofluoroalkanes: how can ethanol help?
Author
Adamson
Bains
+54 more
Banga
Bell
Broedersa
Burnham
Butt
Castronuovo
Castronuovo
Cote
da Rocha
Denise S. Conti
Frisch
Gaur
Gerberich
Gupta
Hansen
Hiemenz
Ito
Jordan Grashik
Koenhen
Krevelen
Kwok
Lee
Li
Libo Wu
Lin Yang
Marijani
Mazhar
Mitchell
Myrdal
Noy
Noy
Patrick
Paul
Peguin
Peguin
Prausnitz
Rogueda
Rogueda
Rězáč
Sandro R. P. da Rocha
Smyth
Stewart
Takano
Ulman
Van Oss
Vervaet
Vezenov
Williams
Wu
Wu
Wu
Wu
Wu
Zhikharev
Publication venue
'Wiley'
Publication date
Field of study
No full text
Crossref
Interaction between ions and substituted buckybowls: A comprehensive computational study
Author
Antony
Bauzá
+86 more
Boys
Cabaleiro-Lago
Carrazana-Garcia
Chalasinski
Chifotides
Cho
Daze
Distasio
Dougherty
Dunbar
Ehrlich
Estarellas
Fernández
Filatov
Frontera
Gal
Garcia-Novo
Green
Grimme
Grimme
Grimme
Grimme
Güell
Harvey
Helgaker
Hermida-Ramon
Hermida-Ramon
Hermida-Ramon
Hesselmann
Hill
Hirsch
Hohenstein
Hopffgarten
Jeziorski
Kaplan
Kennedy
Kim
Klarner
Klärner
Lawlor
Lee
Lee
Mahadevi
Mandado
Meyer
Misquitta
Nishio
Petrukhina
Petrukhina
Priyakumar
Priyakumar
Quinonero
Reich
Riley
Riley
Riley
Rodríguez-Otero
Rodríguez-Sanz
Rězáč
Sakurai
Salonen
Sanchez-Lozano
Sayyed
Schneider
Schottel
Sherrill
Singh
Singh
Soteras
Spisak
Stoddart
Stone
Su
Sygula
Szalewicz
Tsuzuki
Vijay
Waters
Weigend
Weigend
Wheeler
Wheeler
Wheeler
Zacharias
Zhao
Šponer
Publication venue
'Wiley'
Publication date
Field of study
No full text
Crossref