Enhancement of IR and VCD intensities due to charge transfer
NICU, Valentin Paul, AUTSCHBACH, Jochen, JAN BAERENDS, Evert
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
Oxidative properties of FeO2+: electronic structure and solvation effects
Louwerse, Manuel J, Jan Baerends, Evert
Published in Physical chemistry chemical physics : PCCP (07.01.2007)
Published in Physical chemistry chemical physics : PCCP (07.01.2007)
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Journal Article
Quantum Theory of Dissociative Chemisorption on Metal Surfaces
Kroes, Geert-Jan, Gross, Axel, Baerends, Evert-Jan, Scheffler, Matthias, McCormack, Drew A
Published in Accounts of chemical research (01.03.2002)
Published in Accounts of chemical research (01.03.2002)
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Journal Article
Robust normal modes in vibrational circular dichroism spectra
NICU, Valentin Paul, JAN BAERENDS, Evert
Published in Physical chemistry chemical physics : PCCP (07.08.2009)
Published in Physical chemistry chemical physics : PCCP (07.08.2009)
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Journal Article
Origin of the Enhanced Binding Capability toward Axial Nitrogen Bases of Ni(II) Porphyrins Bearing Electron-Withdrawing Substituents: An Electronic Structure and Bond Energy Analysis
Amati, Mario, Baerends, Evert Jan, Ricciardi, Giampaolo, Rosa, Angela
Published in Inorganic chemistry (17.08.2020)
Published in Inorganic chemistry (17.08.2020)
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Journal Article
Understanding Solvent Effects in Vibrational Circular Dichroism Spectra: [1,1′-Binaphthalene]-2,2′-diol in Dichloromethane, Acetonitrile, and Dimethyl Sulfoxide Solvents
Nicu, Valentin Paul, Baerends, Evert Jan, Polavarapu, Prasad L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.08.2012)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.08.2012)
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Journal Article
Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis
Fonseca Guerra, Célia, Handgraaf, Jan-Willem, Baerends, Evert Jan, Bickelhaupt, F. Matthias
Published in Journal of computational chemistry (30.01.2004)
Published in Journal of computational chemistry (30.01.2004)
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Journal Article
The Role of Equatorial and Axial Ligands in Promoting the Activity of Non-Heme Oxidoiron(IV) Catalysts in Alkane Hydroxylation
Bernasconi, Leonardo, Louwerse, Manuel J., Baerends, Evert Jan
Published in European Journal of Inorganic Chemistry (01.07.2007)
Published in European Journal of Inorganic Chemistry (01.07.2007)
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Book Review
Journal Article
The Case for Steric Repulsion Causing the Staggered Conformation of Ethane
Bickelhaupt, F. Matthias, Baerends, Evert Jan
Published in Angewandte Chemie (International ed.) (15.09.2003)
Published in Angewandte Chemie (International ed.) (15.09.2003)
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Journal Article
The Importance of Large-Amplitude Motions for the Interpretation of Mid-Infrared Vibrational Absorption and Circular Dichroism Spectra: 6,6′-Dibromo-[1,1′-binaphthalene]-2,2′-diol in Dimethyl Sulfoxide
Heshmat, Mojgan, Baerends, Evert Jan, Polavarapu, Prasad L, Nicu, Valentin Paul
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.07.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.07.2014)
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Journal Article
Reactive and Nonreactive Scattering of H₂ from a Metal Surface Is Electronically Adiabatic
Nieto, Pablo, Pijper, Ernst, Barredo, Daniel, Laurent, Guillaume, Olsen, Roar A, Baerends, Evert-Jan, Kroes, Geert-Jan, Farías, Daniel
Published in Science (American Association for the Advancement of Science) (07.04.2006)
Published in Science (American Association for the Advancement of Science) (07.04.2006)
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Journal Article
Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange-correlation kernel in the common energy denominator approximation
Gritsenko, Oleg V, Baerends, Evert Jan
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
A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes
Nicu, Valentin Paul, Neugebauer, Johannes, Wolff, Stephen K., Baerends, Evert Jan
Published in Theoretical chemistry accounts (01.01.2008)
Published in Theoretical chemistry accounts (01.01.2008)
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Journal Article