Jochen Autschbach

Papers authored by Jochen Autschbach

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2011 Juan I. Rodríguez, Jochen Autschbach

, F. L. Castillo-Alvarado, María I. Baltazar-Méndez

Size evolution study of “molecular” and “atom-in-cluster” polarizabilities of medium-size gold clusters

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2010 Lionel A. Truflandier, Erica Brendler, Jörg Wagler, Jochen Autschbach

29Si DFT/NMR Observation of Spin-Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal→Silicon Interaction

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Shaohui Zheng, Jochen Autschbach

Modeling of Heavy-Atom-Ligand NMR Spin-Spin Coupling in Solution: Molecular Dynamics Study and Natural Bond Orbital Analysis of HgC Coupling Constants

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Fredy Aquino, Niranjan Govind, Jochen Autschbach

Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin−Orbit Coupling

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Zilvinas Rinkevicius, Jochen Autschbach

, Alexander Baev, Mark Swihart, Hans Ågren, Paras N. Prasad

Novel Pathways for Enhancing Nonlinearity of Organics Utilizing Metal Clusters

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Benjamin Pritchard, Jochen Autschbach

Calculation of the Vibrationally Resolved, Circularly Polarized Luminescence of d-Camphorquinone and (S,S)-trans-β-Hydrindanone

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Salvador Moncho, Jochen Autschbach

Molecular orbital analysis of the inverse halogen dependence of nuclear magnetic shielding in LaX3, X = F, Cl, Br, I

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Alexander Baev, Jochen Autschbach

, Robert W. Boyd, Paras N. Prasad

Microscopic cascading of second-order molecular nonlinearity: new design principles for enhancing third-order nonlinearity

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Lionel A. Truflandier, Jochen Autschbach

Probing the Solvent Shell with195Pt Chemical Shifts: Density Functional Theory Molecular Dynamics Study of PtIIand PtIVAnionic Complexes in Aqueous Solution

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Jochen Autschbach

, Shaohui Zheng, Robert W. Schurko

Analysis of electric field gradient tensors at quadrupolar nuclei in common structural motifs

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Jing Fan, Jochen Autschbach

, Tom Ziegler

Electronic Structure and Circular Dichroism of Tris(bipyridyl) Metal Complexes within Density Functional Theory

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Lucia Nitsch-Velasquez, Jochen Autschbach

Toward a generalization of the Clough-Lutz-Jirgensons effect: Chiral organic acids with alkyl, hydroxyl, and halogen substituents

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Jochen Autschbach

, Lucia Nitsch-Velasquez, Mark Rudolph

Time-Dependent Density Functional Response Theory for Electronic Chiroptical Properties of Chiral Molecules

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Nicholas Valley, Lasse Jensen, Jochen Autschbach

, George C. Schatz

Theoretical studies of surface enhanced hyper-Raman spectroscopy: The chemical enhancement mechanism

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Jochen Autschbach

, Harry F. King

Analyzing molecular static linear response properties with perturbed localized orbitals

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Sebastien Graule, Mark Rudolph, Wenting Shen, J. A. Gareth A. Williams, J. A. Gareth William, Christophe Lescop, Jochen Autschbach

, Jeanne Crassous, Regis Reau, Régis Réau

Assembly of π-Conjugated Phosphole Azahelicene Derivatives into Chiral Coordination Complexes: An Experimental and Theoretical Study

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Jochen Autschbach

Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes

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2009 Salvador Moncho, Jochen Autschbach

Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin−Spin Coupling in Heavy Metal Compounds

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Jeff R. Hammond

, Niranjan Govind, Karol Kowalski, Jochen Autschbach

, Sotiris S. Xantheas

Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals

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Lucie Norel, Mark Rudolph, Nicolas Vanthuyne, J. A. Gareth A. Williams, J. A. Gareth William, Christophe Lescop, Christian Roussel, Jochen Autschbach

, Jeanne Crassous, Regis Reau, Régis Réau

Metallahelicenes: Easily Accessible Helicene Derivatives with Large and Tunable Chiroptical Properties

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Papers authored by Jochen Autschbach