4 research outputs found
Kinetics of Decomposition Reactions of Acetic Acid Using DFT Approach
- Author
- Publication venue
- 'Bentham Science Publishers Ltd.'
- Publication date
- Field of study
No full textThe two pillars: density and spin-density functional theories
- Author
- Adrienn Ruzsinszky
- Alejandro J. Garza
- Gustavo E. Scuseria
- Jianwei Sun
- John P. Perdew
- M.J. Frisch G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ă–. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox
- Publication venue
- 'Informa UK Limited'
- Publication date
- Field of study
No full textPrototropic tautomerism and basic molecular principles of hypoxanthine mutagenicity: an exhaustive quantum-chemical analysis
- Author
- Atkins P.W.
- Bader R.F.W.
- Barone V.
- Bass B.L.
- BasĂlio Janke E.M.
- Bayley S.T.
- Benoit R.L.
- Berti P.J.
- Boys S.F.
- Brovarets’ O.O.
- Brovarets’ O.O.
- Brovarets’ O.O.
- Brovarets’ O.O.
- Brovarets’ O.O.
- Brovarets’ O.O.
- Brovarets’ O.O.
- Carbonnaux C.
- Carter R.J.
- Case-Green S.C.
- Chenon M.T.
- Chowdhury K.M.
- Civcir P.U.
- Corfield P.W.
- Cossi M.
- Costas M.E.
- Costas M.E.
- Crick F.H.C.
- Cruse W.B.
- Danilov V.I.
- Danilov V.I.
- Danilov V.I.
- Das G.
- Das G.
- De Mesmaeker A.
- Dewar M.J.S.
- Dianov G.
- Dougherty D.
- Drmanac R.
- Dybiec K.
- Espinosa E.
- Farrokhpour H.
- Fernández-Quejo M.
- Feyer V.
- Frisch M.J.
- GarcĂa-Moreno B.E.
- Gerega A.
- Gogia S.
- Govorun D.M.
- Govorun D.M.
- Grosjean H.
- Gutowski M.
- Hang B.
- Hartman Z.
- Hernández B.
- Hill-Perkins M.
- Holley R.W.
- Hovorun D.M.
- Hratchian H.P.
- Hratchian H.P.
- Hujo W.
- Hupp C.
- Iogansen A.V.
- Kamiya H.
- Karran P.
- Kawase Y.
- Kondratyuk I.V.
- Kow Y.W.
- Kumar V.D.
- Lee C.
- Leonard G.A.
- Lesley R.R.
- Lichtenberg D.
- Lin J.
- Lindahl T.
- Loakes D.
- Loakes D.
- Löwdin P.O.
- Löwdin P.O.
- Martin F.H.
- Maslova R.N.
- Mata I.
- Medeiros G.C.
- Mertz E.L.
- Miao F.
- Miura N.
- Munns A.R.I.
- Murphy F.V.
- Nichols R.
- Nikolaienko T.Y.
- Nonella M.
- Oda Y.
- Ohtsuka E.
- O’Brien P.J.
- Palva A.
- Paragi G.
- Parr R.G.
- Patil R.V.
- Pelmenschikov A.
- Peng C.
- Peng C.
- Petrushka J.
- Platonov M.O.
- Plekan O.
- Psoda A.
- Pullman B.
- Ramaekers R.
- Rice J.M.
- Román-Zimbrón M.L.
- Rutledge L.R.
- Röttger K.
- Sadlej-Sosnowska N.
- Saenger W.
- Samijlenko S.P.
- Samijlenko S.P.
- Saparbaev M.
- Saparbaev M.
- Schmalle H.W.
- Schuster H.
- Shapiro R.
- Sheina G.G.
- Sheina G.G.
- Shishkin O.V.
- Shukla M.K.
- Sordo J.A.
- Southern E.M.
- Spencer J.P.
- Stivers J.T.
- Stryer L.
- Subramanian E.
- Suggs S.V.
- Sun X.
- Sun X.
- Tirado-Rives J.
- Topal M.D.
- Uesugi S.
- Ulicny J.
- Valentine M.R.
- Verma S.
- Villabona-Monsalve J.P.
- Voet D.
- Wang J.
- Watkins N.E.
- Wigner E.
- Wink D.A.
- Wuenschell G.E.
- Xuan J.C.
- Yurenko Y.P.
- Yurenko Y.P.
- Yurenko Y.P.
- Yurenko Y.P.
- Yurenko Y.P.
- Zhang C.
- Publication venue
- 'Informa UK Limited'
- Publication date
- Field of study
No full textIntramolecular tautomerization of the quercetin molecule due to the proton transfer: QM computational study
- Author
- A. Galano
- A. Modelli
- A. Sekher Pannala
- A. Sharma
- A.A. Afonin
- A.A. Afonin
- A.A. El-Sayed
- A.N. Samoilova
- A.R. Katritzky
- B. Bax
- B.E. GarcĂa-Moreno
- C. Lee
- C. Peng
- C.F. Matta
- C.F. Matta
- C.F. Matta
- D. Amić
- D. Vasilescu
- Dennis Salahub
- Dmytro M. Hovorun
- E. Alvareda
- E. Cadenas
- E. Espinosa
- E. Wigner
- E.L. Mertz
- G. Cao
- G.R. Haenen
- H.P. Hratchian
- H.R. Masoodi
- I. Mata
- I. O. Protsenko
- I.O. Protsenko
- J. Florián
- J. Florián
- J. Florián
- J. Petrushka
- J. Tirado-Rives
- J.-G. Yang
- L. Antonov
- L. Antonov
- M. Andersen
- M. Leopoldini
- M. Musialik
- M.A. Palafox
- M.J. Frisch
- M.J. Frisch
- M.J.S. Dewar
- M.V. Sigalov
- N. Kerry
- N. Markova
- N.G. Nikitenko
- O. O. Brovarets’
- O.M. Grytsenko
- O.M. Grytsenko
- O.O. Brovarets'
- O.O. Brovarets'
- O.O. Brovarets'
- O.O. Brovarets'
- O.O. Brovarets'
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- O.O. Brovarets’
- Ol’ha O. Brovarets’
- P. Trouillas
- P. Trouillas
- P.C. Hariharan
- P.J. Taylor
- P.W. Atkins
- R. Krishnan
- R. Srivastava
- R.E. Valters
- R.F.W. Bader
- R.G. Parr
- S. Antonczak
- S. Burda
- S. Olejniczak
- S. Tolosa
- S. Tolosa
- S. Vinnarasi
- S.T. Bayley
- T.V. Bogdan
- T.Y. Nikolaienko
- W. Vermerris
- Y. Li
- Y. Rong
- Y. Yang
- Y.C. Martin
- Z. Marković
- Z.S. Marković
- Publication venue
- 'Public Library of Science (PLoS)'
- Publication date
- Field of study
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