Theoretical Investigation of the Intrinsic Mechanical Properties of Single- and Double-Layer Graphene
Hajgató, Balázs, Güryel, Songül, Dauphin, Yves, Blairon, Jean-Marie, Miltner, Hans E, Van Lier, Gregory, De Proft, Frank, Geerlings, Paul
Published in Journal of physical chemistry. C (25.10.2012)
Published in Journal of physical chemistry. C (25.10.2012)
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Journal Article
Inducing Aromaticity Patterns and Tuning the Electronic Transport of Zigzag Graphene Nanoribbons via Edge Design
Martín-Martínez, Francisco J, Fias, Stijn, Hajgató, Balázs, Van Lier, Gregory, De Proft, Frank, Geerlings, Paul
Published in Journal of physical chemistry. C (12.12.2013)
Published in Journal of physical chemistry. C (12.12.2013)
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Journal Article
Probing Nuclear Dynamics in Momentum Space: A New Interpretation of (e, 2e) Electron Impact Ionization Experiments on Ethanol
Hajgató, Balázs, Deleuze, Michael S, Morini, Filippo
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.06.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.06.2009)
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Journal Article
Effect of structural defects and chemical functionalisation on the intrinsic mechanical properties of graphene
Güryel, Songül, Hajgató, Balázs, Dauphin, Yves, Blairon, Jean-Marie, Edouard Miltner, Hans, De Proft, Frank, Geerlings, Paul, Van Lier, Gregory
Published in Physical chemistry chemical physics : PCCP (14.01.2013)
Published in Physical chemistry chemical physics : PCCP (14.01.2013)
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Journal Article
Benchmark Dyson Orbital Study of the Ionization Spectrum and Electron Momentum Distributions of Ethanol in Conformational Equilibrium
Morini, Filippo, Hajgató, Balázs, Deleuze, Michael S, Ning, Chuan G, Deng, Jing K
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.09.2008)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.09.2008)
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Journal Article
Dimerisation of nitrile oxides: a quantum-chemical study
PASINSZKI, Tibor, HAJGATO, Balazs, HAVASI, Balazs, WESTWOOD, Nicholas P. C
Published in Physical chemistry chemical physics : PCCP (01.01.2009)
Published in Physical chemistry chemical physics : PCCP (01.01.2009)
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Journal Article
Synthesis, Spectroscopy and Structure of the Parent Furoxan (HCNO)2
Pasinszki, Tibor, Havasi, Balázs, Hajgató, Balázs, Westwood, Nicholas P. C
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.01.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.01.2009)
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Journal Article
Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anions
HAJGATO, Balázs, DE PROFT, Frank, SZIEBERTH, Dénes, TOZER, David J, DELEUZE, Michael S, GEERLINGS, Paul, NYULASZI, László
Published in Physical chemistry chemical physics : PCCP (28.01.2011)
Published in Physical chemistry chemical physics : PCCP (28.01.2011)
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Journal Article
Theoretical Study of the Fragmentation Pathways of Norbornane in Its Doubly Ionized Ground State
Knippenberg, Stefan, Hajgató, Balázs, François, Jean-Pierre, Deleuze, Michael S
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.10.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.10.2007)
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Journal Article
Anionic States of Six-Membered Aromatic Phosphorus Heterocycles As Studied by Electron Transmission Spectroscopy and ab Initio Methods
Modelli, Alberto, Hajgató, Balázs, Nixon, John F, Nyulászi, László
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.09.2004)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.09.2004)
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Journal Article
Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics
Hajgató, Balázs, Morini, Filippo, Deleuze, Michael S.
Published in Theoretical chemistry accounts (01.07.2012)
Published in Theoretical chemistry accounts (01.07.2012)
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Journal Article
Nitromethane−Methyl Nitrite Rearrangement: A Persistent Discrepancy between Theory and Experiment
Nguyen, Minh Tho, Le, Hung Thanh, Hajgató, Balázs, Veszprémi, Tamás, Lin, M. C
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.05.2003)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.05.2003)
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Journal Article
The Mechanism of 1,2-Addition of Disilene and Silene. 1. Water and Alcohol Addition
Veszprémi, Tamás, Takahashi, Masae, Hajgató, Balázs, Kira, Mitsuo
Published in Journal of the American Chemical Society (11.07.2001)
Published in Journal of the American Chemical Society (11.07.2001)
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Journal Article
Revealing the Origins of Electrophilic Reactivity and Regioselectivity of Linear Acenes Using Interaction Energy Decomposition Potentials
Pinter, Balazs, Skara, Gabriella, Hajgató, Balázs, Geerlings, Paul, De Proft, Frank
Published in European journal of organic chemistry (01.05.2013)
Published in European journal of organic chemistry (01.05.2013)
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Journal Article