Search Results - "Autschbach, J."

Triplet‐Singlet Emission of d‐Block Metal Complexes Characterized by Spin‐Orbit Natural Transition Orbitals by Zaichenko, A., Autschbach, J.

“…Spin‐orbit natural transition orbital (SO‐NTO) methodology, recently developed in our group for complete and restricted active space (CAS/RAS) wavefunction…”
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Double perturbation theory: a powerful tool in computational coordination chemistry by Autschbach, Jochen, Ziegler, Tom

“…Quantum mechanical double perturbation theory offers a route to access a large variety of important chemical and physical molecular properties. The properties…”
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Validation of microscopic magnetochiral dichroism theory by Atzori, M, Ludowieg, H D, Valentín-Pérez, Á, Cortijo, M, Breslavetz, I, Paillot, K, Rosa, P, Train, C, Autschbach, J, Hillard, E A, Rikken, G L J A

“…Magnetochiral dichroism (MChD), a fascinating manifestation of the light-matter interaction characteristic for chiral systems under magnetic fields, has become…”
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Dependence of relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements by Autschbach, J., Siekierski, S., Seth, M., Schwerdtfeger, P., Schwarz, W. H. E.

“…Although most neutral d‐ and f‐block atoms have ndg−2(n + 1)s2 and (n − 1)fg−2(n + 1)s2 ground configurations, respectively, where g is the group number (i.e.,…”
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Solvent Effects on Heavy Atom Nuclear Spin−Spin Coupling Constants:  A Theoretical Study of Hg−C and Pt−P Couplings by Autschbach, Jochen, Ziegler, Tom

“…The computation of indirect nuclear spin−spin coupling constants, based on the relativistic two-component zeroth order regular approximate Hamiltonian, has…”
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A Theoretical Investigation of the Remarkable Nuclear Spin−Spin Coupling Pattern in [(NC)5Pt−Tl(CN)] by Autschbach, Jochen, Ziegler, Tom

“…We address the problem of the interpretation of heavy nucleus spin−spin couplings for systems being studied in solution. Solvation can create counterintuitive…”
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Relativistic electron densities in the four-component Dirac representation and in the two-component picture by Autschbach, J., Schwarz, W. H. E.

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Where Do the Forces in Molecules Come from? A Density Functional Study of N 2 and HCl by Autschbach, J., Schwarz, W. H. E.

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Circular dichroism spectrum of [Co(en)3]3+ in water: A discrete solvent reaction field study by Jensen, L., Swart, Marcel, van Duijnen, Piet Th, Autschbach, J.

“…In this work we investigate the circular dichroism (CD) spectrum of [Co(en)3]3+ in water, using the discrete solvent reaction field (DRF) model. The DRF model…”
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Where Do the Forces in Molecules Come from? A Density Functional Study of N2 and HCl by Autschbach, J, Schwarz, W. H. E

“…Though chemical forces in molecules have been of considerable interest for decades, the question of the origin of such forces concerning different spatial…”
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Achieving high circularly polarized luminescence with push-pull helicenic systems: from rationalized design to top-emission CP-OLED applications by Dhbaibi, Kais, Abella, Laura, Meunier-Della-Gatta, Sylvia, Roisnel, Thierry, Vanthuyne, Nicolas, Jamoussi, Bassem, Pieters, Grégory, Racine, Benoît, Quesnel, Etienne, Autschbach, Jochen, Crassous, Jeanne, Favereau, Ludovic

“…While the development of chiral molecules displaying circularly polarized luminescence (CPL) has received considerable attention, the corresponding CPL…”
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Theoretical Methods of Potential Use for Studies of Inorganic Reaction Mechanisms by Ziegler, Tom, Autschbach, Jochen

“…A chemical process is analyzed as a series of several elementary reaction steps with a transformation taking place from one minimum on the potential energy…”
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Synthesis and Characterization of Two Uranyl-Aryl “Ate” Complexes by Ordoñez, Osvaldo, Yu, Xiaojuan, Wu, Guang, Autschbach, Jochen, Hayton, Trevor W.

“…Not provided…”
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Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory by Krykunov, Mykhaylo, Autschbach, Jochen

“…We report the implementation of a method for the calculation of optical rotation. This method is based on the time-dependent density-functional theory and…”
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Chapter 1 Relativistic Computations of NMR Parameters from First Principles: Theory and Applications by Autschbach, J., Zheng, S.

“…An overview of relativistic theoretical methods to calculate NMR parameters (nuclear magnetic shielding and indirect spin–spin coupling) of molecules with…”
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Characterization of berkelium(III) dipicolinate and borate compounds in solution and the solid state by Silver, Mark A, Cary, Samantha K, Johnson, Jason A, Baumbach, Ryan E, Arico, Alexandra A, Luckey, Morgan, Urban, Matthew, Wang, Jamie C, Polinski, Matthew J, Chemey, Alexander, Liu, Guokui, Chen, Kuan-Wen, Van Cleve, Shelley M, Marsh, Matthew L, Eaton, Teresa M, van de Burgt, Lambertus J, Gray, Ashley L, Hobart, David E, Hanson, Kenneth, Maron, Laurent, Gendron, Frédéric, Autschbach, Jochen, Speldrich, Manfred, Kögerler, Paul, Yang, Ping, Braley, Jenifer, Albrecht-Schmitt, Thomas E

“…Berkelium is positioned at a crucial location in the actinide series between the inherently stable half-filled 5f(7) configuration of curium and the abrupt…”
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Unravelling the Structure of Magnus’ Pink Salt by Lucier, Bryan E. G, Johnston, Karen E, Xu, Wenqian, Hanson, Jonathan C, Senanayake, Sanjaya D, Yao, Siyu, Bourassa, Megan W, Srebro, Monika, Autschbach, Jochen, Schurko, Robert W

“…A combination of multinuclear ultra-wideline solid-state NMR, powder X-ray diffraction (pXRD), X-ray absorption fine structure experiments, and first…”
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Magnitude of Zero-Point Vibrational Corrections to Optical Rotation in Rigid Organic Molecules:  A Time-Dependent Density Functional Study by Mort, Brendan C, Autschbach, Jochen

“…The zero-point vibrational corrections (ZPVCs) to the optical rotation of 22 rigid organic molecules have been calculated using time-dependent density…”
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A theoretical study of the NMR spin-spin coupling constants of the complexes [(NC)(5)Pt-Tl(CN)(n)](n-) (n = 0-3) and [(NC)(5)Pt-Tl-Pt(CN)(5)](3-): a lesson on environmental effects by Autschbach, Jochen, Le Guennic, Boris

“…The molecular geometries and the nuclear spin-spin coupling constants of the complexes [(NC)(5)Pt-Tl(CN)(n)](n-), n = 0-3, and the related system…”
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The accuracy of hyperfine integrals in relativistic NMR computations based on the zeroth-order regular approximation by Autschbach, Jochen

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