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9 research outputs found

Theoretical Investigation of the Reactivity of Copper Atoms with Carbon Disulfide

Author: Alexander Nemukhin
Imre Pápai
Joëlle Mascetti
Yacine Hannachi
Yana Dobrogorskaya
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

A density functional theory study on the reactions of Y atom and Y +

Author: Almond
Baker
Becke
Bryant
Cheng
Dai
Dai
Dai
Dai
Dai
Dai
Dobrogorskaya
Dobrogorskaya
Dolg
Frisch
Fukui
Gao
Holm
Holthausen
Holthausen
Kaim
Kondo
Kretzschmar
Kretzschmar
Kretzschmar
Kretzschmar
Kretzschmar
Lee
Li
Liu
McLean
Moore
Page
Papai
Rue
Rue
Rue
Rue
Spiro
Xie
Xie
Xie
Yoshizawa
Zeng
Zhang
Zhou
Publication venue: 'Wiley'
Publication date
Field of study

X-ray crystal structure, Hirshfeld surface analysis and NMR study of novel copper(I) alkyl dithio- and perthio-carboxylates

Author: Arraki
Bereman
Bouaicha
Chivers
Colthup
Cremer
Dobrogorskaya
Festa
Fun
Gergely
Jayatilaka
Liu
Manotti Lanfredi
McKinnon
McKinnon
Pandey
Parkin
Rungthanaphatsophon
Said
Sheldrick
Spackman
Spackman
Spackman
Tabti
Ternavisk
Touil
Touil
Victoriano
Wang
York
Zhou
Publication venue: 'Elsevier BV'
Publication date
Field of study

Studies on the Thermodynamic and Kinetic Properties of the Reactions of Ti +

Author: Almond M. J.
Chongrong Bao
Chunhua Wang
Dai G. L.
Dobrogorskaya Y.
Harvey J. N.
Jiang N.
Kretzschmar J.
Ping Yin
Qinghua Tang
Rue C.
Xie X. G.
Yuan Tian
Yucai Hu
Zhang G. B.
Publication venue: 'Informa UK Limited'
Publication date
Field of study

Theoretical study on the reactions of Nb and Nb +

Author: Andrews
Andrews
Becke
Campbell
Campbell
Chen
Chertihin
Dobert
Dobrogorskaya
Dolg
Fiedler
Frisch
Fukui
Galan
Hannachi
Harvey
Holthausen
Holthausen
Jiang
Jiang
Jiang
Jiang
Kafafi
Kretzschmar
Lee
Leitner
Liang
Liang
Papai
Papai
Papai
Quere
Reed
Rondinelli
Schroder
Sievers
Sievers
Sievers
Sievers
Sievers
Solov'ev
Souter
Tommaso
Wang
Wang
Xu
Yoshizawa
Yrsson
Zhang
Zhou
Zhou
Zhou
Zhou
Publication venue: 'Wiley'
Publication date
Field of study

Theoretical Investigation of the Decarbonylation of Acetaldehyde by Fe+ and Cr+

Author: Alcamí
Armentrout
Babinec
Beauchamp
Becke
Berkowitz
Bird
Burnler
Bärsch
Corderman
Dobrogorskaya
Elkind
Eller
Fisher
Fisher
Foster
Frisch
Gernot
Gonzalez
Halle
Holthausen
Holthausen
Jiang
Khan
Lee
McCarty
Milligan
Moore
Parr
Purvis
Pápai
Reed
Rosi
Schroden
Schultz
Schultz
Schwarz
Scuseria
Scuseria
Shaik
Shimanouchi
Sievers
Sonnenfroh
Sugar
Tonkyn
Tsuji
van Koppen
van Koppen
van Koppen
van Koppen
Wang
Zhang
Zhang
Zhang
Zhao
Ziegler
Publication venue: 'Wiley'
Publication date
Field of study

Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur

Author: Andersson Y.
Arey J. S.
Bone R. G. A.
Boys S. F.
Burling F. T.
Burling F. T.
Coppens P.
Cybulski S. M.
Cybulski S. M.
Delley B.
DiLabio G. A.
Dobrogorskaya Y.
Frisch M. J
Goedecker S.
Green M.
Herzberg G.
Lin I-C.
Lin I-C.
Lin I-C.
Malcolm W
Montgomery J. A.
Neumann M. A.
Rapcewiez K.
Scheiner S.
Suzuki I.
Taleb-Bendiab A.
Tapavicza E.
Tricot G. J.
Troullier N.
von Lilienfeld O. A.
von Lilienfeld O. A.
Werner H.-J.
Zhao Y.
Zhao Y.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

Density Functional Studies of the Adsorption and Dissociation of CO 2

Author: Bader R. F. W.
Bader R. F. W.
Baer T.
Blöchl P. E.
Błoński P.
Chen H.-T.
Choe S. J.
Dobrogorskaya Y.
Ertl G.
Gibson D. H.
Hammer B.
Hase W. L.
Henkelman G.
Hess G.
Hess G.
Hess G.
Hicks J. C.
Huo C.-F.
Kittel C.
Kresse G.
Kresse G.
Kresse G.
Kresse G.
Kresse G.
Ma Z.-Y.
Mebel A. M.
Mebel A. M.
Mills G.
Monkhorst H. J.
Perdew J. P.
Poully B.
Rettner C. T.
Schreiner P. R.
Shimanouchi T.
Solymosi F.
Song K.
Spence N. D.
Strongin D. R.
Takeda H.
Ulitsky A.
Wardlaw D. M.
Wardlaw D. M.
Wardlaw D. M.
Wardlaw D. M.
Zhang Y.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

Theoretical Study of the Mechanism and Rate Constant of the B + CO 2

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