| Year |
Citation |
Score |
| 2024 |
Schenberg LA, Ducati LC, Autschbach J. Inquiring Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations. Inorganic Chemistry. 63: 2082-2089. PMID 38207278 DOI: 10.1021/acs.inorgchem.3c03878 |
0.332 |
|
| 2023 |
Holmes ST, Schönzart J, Philips AB, Kimball JJ, Termos S, Altenhof AR, Xu Y, O'Keefe CA, Autschbach J, Schurko RW. Structure and bonding in rhodium coordination compounds: a Rh solid-state NMR and relativistic DFT study. Chemical Science. 15: 2181-2196. PMID 38332836 DOI: 10.1039/d3sc06026h |
0.329 |
|
| 2023 |
Morgante P, Autschbach J. Strategies to Calculate Fukui Functions and Applications to Radicals with SOMO-HOMO Inversion. Journal of Chemical Theory and Computation. PMID 37345733 DOI: 10.1021/acs.jctc.3c00256 |
0.773 |
|
| 2023 |
Saju A, Gunasekera PS, Morgante P, MacMillan SN, Autschbach J, Lacy DC. Experimental and Computational Determination of a M-Cl Homolytic Bond Dissociation Free Energy: Mn(III)Cl-Mediated C-H Cleavage and Chlorination. Journal of the American Chemical Society. PMID 37279382 DOI: 10.1021/jacs.3c03651 |
0.765 |
|
| 2023 |
Morgante P, Autschbach J. Density-Corrected Density Functional Theory for Molecular Properties. The Journal of Physical Chemistry Letters. 4983-4989. PMID 37220345 DOI: 10.1021/acs.jpclett.3c00953 |
0.772 |
|
| 2023 |
Nicholas AD, Arteaga A, Ducati L, Buck E, Autschbach J, Surbella RG. Insight into the Structural and Emissive Behavior of a 3-Dimensional Americium(III) Formate Coordination Polymer. Chemistry (Weinheim An Der Bergstrasse, Germany). e202300077. PMID 36973189 DOI: 10.1002/chem.202300077 |
0.665 |
|
| 2023 |
Arteaga A, Nicholas AD, Ducati LC, Autschbach J, Surbella RG. Americium Oxalate: An Experimental and Computational Investigation of Metal-Ligand Bonding. Inorganic Chemistry. PMID 36920249 DOI: 10.1021/acs.inorgchem.2c03976 |
0.68 |
|
| 2023 |
Abdullayev Y, Karimova N, Schenberg LA, Ducati LC, Autschbach J. Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives. Physical Chemistry Chemical Physics : Pccp. PMID 36891907 DOI: 10.1039/d2cp05877d |
0.637 |
|
| 2023 |
Dhbaibi K, Morgante P, Vanthuyne N, Autschbach J, Favereau L, Crassous J. Low-Temperature Luminescence in Organic Helicenes: Singlet versus Triplet State Circularly Polarized Emission. The Journal of Physical Chemistry Letters. 1073-1081. PMID 36700562 DOI: 10.1021/acs.jpclett.2c03831 |
0.755 |
|
| 2022 |
Surbella RG, Ducati LC, Schofield MH, McNamara BK, Pellegrini KL, Corbey JF, Schwantes JM, Autschbach J, Cahill CL. Plutonium Hybrid Materials: A Platform to Explore Assembly and Metal-Ligand Bonding. Inorganic Chemistry. PMID 36305869 DOI: 10.1021/acs.inorgchem.2c02084 |
0.676 |
|
| 2022 |
Fernández-Alarcón A, Autschbach J. Relativistic Density Functional NMR Tensors Analyzed with Spin-free Localized Molecular Orbitals. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 36169984 DOI: 10.1002/cphc.202200667 |
0.318 |
|
| 2022 |
Abella L, Autschbach J. Density Functional Response Calculations of Dispersion Coefficients and of Closed- and Open-Shell Systems. The Journal of Physical Chemistry. A. 126: 5821-5831. PMID 35994775 DOI: 10.1021/acs.jpca.2c03610 |
0.318 |
|
| 2022 |
Ludowieg HD, Srebro-Hooper M, Crassous J, Autschbach J. Optical Activity of Spin-Forbidden Electronic Transitions in Metal Complexes from Time-Dependent Density Functional Theory with Spin-Orbit Coupling. Chemistryopen. 11: e202200020. PMID 35585034 DOI: 10.1002/open.202200020 |
0.336 |
|
| 2022 |
Paul S, Morgante P, MacMillan SN, Autschbach J, Lacy D. Hydrogenative catalysis with three-coordinate zinc complexes supported with PN ligands is enhanced compared to PNP analogs. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 35522212 DOI: 10.1002/chem.202201042 |
0.745 |
|
| 2022 |
Morgante P, Ludowieg HD, Autschbach J. Comparative Study of Vibrational Raman Optical Activity with Different Time-Dependent Density Functional Approximations: The VROA36 Database. The Journal of Physical Chemistry. A. 126: 2909-2927. PMID 35512708 DOI: 10.1021/acs.jpca.2c00951 |
0.78 |
|
| 2022 |
Sergentu DC, Autschbach J. X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory. Dalton Transactions (Cambridge, England : 2003). 51: 1754-1764. PMID 35022645 DOI: 10.1039/d1dt04075h |
0.321 |
|
| 2021 |
Darquié B, Saleh N, Tokunaga SK, Srebro-Hooper M, Ponzi A, Autschbach J, Decleva P, Garcia GA, Crassous J, Nahon L. Valence-shell photoelectron circular dichroism of ruthenium(III)-tris-(acetylacetonato) gas-phase enantiomers. Physical Chemistry Chemical Physics : Pccp. PMID 34666343 DOI: 10.1039/d1cp02921e |
0.323 |
|
| 2021 |
Batista PR, Ducati LC, Autschbach J. Solvent effect on the Pt NMR properties in pyridonate-bridged Pt dinuclear complex derivatives investigated by ab initio molecular dynamics and localized orbital analysis. Physical Chemistry Chemical Physics : Pccp. 23: 12864-12880. PMID 34075921 DOI: 10.1039/d0cp05849a |
0.692 |
|
| 2020 |
Saleh N, Kundu D, Vanthuyne N, Olesiak-Banska J, Pniakowska A, Matczyszyn K, Chang VY, Muller G, Williams JAG, Srebro-Hooper M, Autschbach J, Crassous J. Dinuclear Rhenium Complexes with a Bridging Helicene-bis-bipyridine Ligand: Synthesis, Structure, and Photophysical and Chiroptical Properties. Chempluschem. PMID 32965092 DOI: 10.1002/Cplu.202000559 |
0.343 |
|
| 2020 |
Philips A, Autschbach J. Quadrupolar NMR relaxation of aqueous 127I-, 131Xe, and 133Cs+: A first-principles approach from dynamics to properties. Journal of Chemical Theory and Computation. PMID 32786904 DOI: 10.1021/Acs.Jctc.0C00581 |
0.398 |
|
| 2020 |
Sperling JM, Warzecha EJ, Celis-Barros C, Sergentu DC, Wang X, Klamm BE, Windorff CJ, Gaiser AN, White FD, Beery DA, Chemey AT, Whitefoot MA, Long BN, Hanson K, Kögerler P, ... ... Autschbach J, et al. Compression of curium pyrrolidine-dithiocarbamate enhances covalency. Nature. 583: 396-399. PMID 32669698 DOI: 10.1038/S41586-020-2479-2 |
0.338 |
|
| 2020 |
Sergentu DC, Kent GT, Staun SL, Yu X, Cho H, Autschbach J, Hayton TW. Probing the Electronic Structure of a Thorium Nitride Complex by Solid-State N NMR Spectroscopy. Inorganic Chemistry. PMID 32594736 DOI: 10.1021/Acs.Inorgchem.0C01263 |
0.392 |
|
| 2020 |
Ganguly G, Ludowieg HD, Autschbach J. Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in [UX] (X = Cl, Br; = 1, 2). Journal of Chemical Theory and Computation. PMID 32568538 DOI: 10.1021/Acs.Jctc.0C00386 |
0.314 |
|
| 2020 |
Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez Galván I, Ferré N, Freitag L, Garavelli M, Gong X, Knecht S, et al. Modern quantum chemistry with [Open]Molcas. The Journal of Chemical Physics. 152: 214117. PMID 32505150 DOI: 10.1063/5.0004835 |
0.363 |
|
| 2020 |
Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997 |
0.681 |
|
| 2020 |
Jian T, Yu X, Dan D, Albrecht-Schmitt TE, Autschbach J, Gibson JK. Gas-Phase Complexes of Americium and Lanthanides with a Bis-Triazinyl Pyridine: Reactivity and Bonding of Archetypes for F-Element Separations. The Journal of Physical Chemistry. A. PMID 32207621 DOI: 10.1021/Acs.Jpca.0C00675 |
0.334 |
|
| 2020 |
Dhbaibi K, Favereau L, Srebro-Hooper M, Quinton C, Vanthuyne N, Arrico L, Roisnel T, Jamoussi B, Poriel C, Cabanetos C, Autschbach J, Crassous J. Modulation of circularly polarized luminescence through excited-state symmetry breaking and interbranched exciton coupling in helical push-pull organic systems. Chemical Science. 11: 567-576. PMID 32206274 DOI: 10.1039/C9Sc05231C |
0.365 |
|
| 2020 |
Crassous J, Gauthier ES, Abella L, Hellou N, Darquié B, Caytan E, Roisnel T, Vanthuyne N, Favereau L, Srebro-Hooper M, Williams JAG, Autschbach J. Long-lived circularly-polarized phosphorescence in helicene-NHC-rhenium(I) complexes: the influence of helicene, halogen and stereochemistry on emission properties. Angewandte Chemie (International Ed. in English). PMID 32167646 DOI: 10.1002/Anie.202002387 |
0.313 |
|
| 2020 |
Abella L, Ludowieg HD, Autschbach J. Theoretical study of the Raman optical activity spectra of with M = Co, Rh. Chirality. PMID 32166815 DOI: 10.1002/Chir.23194 |
0.358 |
|
| 2020 |
Ganguly G, Sergentu DC, Autschbach J. Ab Initio Analysis of Metal-Ligand Bonding in An(COT) with An=Th, U in Their Ground- and Core-Excited States. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31930585 DOI: 10.1002/Chem.201904166 |
0.393 |
|
| 2020 |
Hasanov EE, Rahimov RA, Abdullayev Y, Asadov ZH, Ahmadova GA, Isayeva AM, Yolcuyeva U, Zubkov FI, Autschbach J. Counterion-coupled gemini surfactants based on propoxylated hexamethylenediamine and fatty acids: Theory and application Journal of Molecular Liquids. 318: 114050. DOI: 10.1016/J.Molliq.2020.114050 |
0.311 |
|
| 2020 |
Asadov ZH, Ahmadova GA, Rahimov RA, Hashimzade SF, Abdullayev Y, Ismailov EH, Suleymanova SA, Asadova NZ, Zubkov FI, Autschbach J. Aggregation and antimicrobial properties of gemini surfactants with mono- and di-(2-hydroxypropyl)ammonium head-groups: Effect of the spacer length and computational studies Journal of Molecular Liquids. 302: 112579. DOI: 10.1016/J.Molliq.2020.112579 |
0.307 |
|
| 2019 |
Philips A, Autschbach J. Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile. Physical Chemistry Chemical Physics : Pccp. PMID 31793957 DOI: 10.1039/C9Cp04976B |
0.366 |
|
| 2019 |
Zhuang J, Abella L, Sergentu DC, Yao YR, Jin M, Yang W, Zhang X, Li X, Zhang D, Zhao Y, Li X, Wang S, Echegoyen L, Autschbach J, Chen N. Diuranium (IV) Carbide Cluster U2C2 Stabilized inside Fullerene Cages. Journal of the American Chemical Society. PMID 31793304 DOI: 10.1021/Jacs.9B10247 |
0.302 |
|
| 2019 |
Marinetti A, Febvay J, Demmer CS, Retailleau P, Crassous J, Abella L, Autschbach J, Voituriez A. Phosphahelicenes with (thio)phosphinic acid and ester functions via the oxidative photocyclisation approach. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31584219 DOI: 10.1002/Chem.201903750 |
0.324 |
|
| 2019 |
Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/Acs.Jctc.9B00532 |
0.335 |
|
| 2019 |
Abdullayev Y, Sudjaev A, Autschbach J. Computational investigation of catalytic effects of CXCOOH (X = F,Cl,H) on the three-component cyclocondensation reaction. Journal of Molecular Modeling. 25: 173. PMID 31129725 DOI: 10.1007/S00894-019-4059-7 |
0.309 |
|
| 2019 |
Gendron F, Moore B, Cador O, Pointillart F, Autschbach J, Le Guennic B. Ab-initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-allowed and Spin-forbidden Transitions: From Organic Ketones to Lanthanide Complexes. Journal of Chemical Theory and Computation. PMID 31125219 DOI: 10.1021/Acs.Jctc.9B00286 |
0.722 |
|
| 2019 |
Wolford NJ, Sergentu DC, Brennessel W, Autschbach J, Neidig M. Homoleptic Aryl Complexes of Uranium(IV). Angewandte Chemie (International Ed. in English). PMID 31119855 DOI: 10.1002/Anie.201905423 |
0.351 |
|
| 2019 |
Heit YN, Sergentu DC, Autschbach J. Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions. Physical Chemistry Chemical Physics : Pccp. PMID 30785440 DOI: 10.1039/C8Cp07849A |
0.373 |
|
| 2019 |
Fleischauer VE, Ganguly G, Woen DH, Wolford NJ, Evans WJ, Autschbach J, Neidig ML. Insight into the Electronic Structure of Formal Lanthanide(II) Complexes using Magnetic Circular Dichroism Spectroscopy Organometallics. 38: 3124-3131. DOI: 10.1021/Acs.Organomet.9B00315 |
0.318 |
|
| 2019 |
Miller DP, Phillips A, Ludowieg H, Swihart S, Autschbach J, Zurek E. The Computational Design of Two-Dimensional Materials Journal of Chemical Education. 96: 2308-2314. DOI: 10.1021/Acs.Jchemed.9B00485 |
0.36 |
|
| 2019 |
Valiyev I, Abdullayev Y, Yagubova S, Baybekov S, Salmanov C, Autschbach J. Experimental and computational study of metal-free Brønsted acidic ionic liquid catalyzed benzylic C(sp3) H bond activation and C N, C C cross couplings Journal of Molecular Liquids. 280: 410-419. DOI: 10.1016/J.Molliq.2019.02.035 |
0.312 |
|
| 2019 |
Rodríguez JI, Vergara-Beltran UA, Autschbach J. Size evolution study on the electronic and optical properties of gold-cluster complexes Au4-S-CnH2n-S′-Au4′ (n = 2–5) Chemical Physics Letters. 732: 136625. DOI: 10.1016/J.Cplett.2019.136625 |
0.393 |
|
| 2018 |
Gendron F, Autschbach J, Malrieu JP, Bolvin H. Magnetic Coupling in the Ce(III) Dimer Ce(COT). Inorganic Chemistry. PMID 30565926 DOI: 10.1021/Acs.Inorgchem.8B02771 |
0.411 |
|
| 2018 |
Philips A, Marchenko A, Ducati LC, Autschbach J. Quadrupolar N NMR Relaxation from Force-Field and Ab-Initio Molecular Dynamics in Different Solvents. Journal of Chemical Theory and Computation. PMID 30462503 DOI: 10.1021/Acs.Jctc.8B00807 |
0.677 |
|
| 2018 |
Anderson JSM, Rodríguez JI, Ayers PW, Trujillo-González DE, Goetz AW, Autschbach J, Castillo-Alvarado FL, Yamashita K. Molecular QTAIM Topology Is Sensitive to Relativistic Corrections. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30393899 DOI: 10.1002/Chem.201804464 |
0.367 |
|
| 2018 |
Surbella RG, Ducati LC, Autschbach J, Pellegrini KL, McNamara BK, Schwantes JM, Cahill CL. Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding. Chemical Communications (Cambridge, England). PMID 30295690 DOI: 10.1039/C8Cc05578E |
0.665 |
|
| 2018 |
Sergentu DC, Duignan TJ, Autschbach J. Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes. The Journal of Physical Chemistry Letters. 5583-5591. PMID 30180572 DOI: 10.1021/Acs.Jpclett.8B02412 |
0.426 |
|
| 2018 |
Sergentu DC, Gendron F, Autschbach J. Similar ligand-metal bonding for transition metals and actinides? 5f U(CH) 3d metallocenes. Chemical Science. 9: 6292-6306. PMID 30123484 DOI: 10.1039/C7Sc05373H |
0.399 |
|
| 2018 |
Crassous J, Shen C, Srebro-Hooper M, Krausbeck F, Weymuth T, López Navarrete J, Ramirez F, Nieto-Ortega B, Casado J, Reiher M, Autschbach J. Redox-active Chiroptical Switching in Mono- and Bis-Iron-Ethynyl-Carbo[6]Helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30044521 DOI: 10.1002/Chem.201803069 |
0.34 |
|
| 2018 |
Zhang X, Li W, Feng L, Chen X, Hansen A, Grimme S, Fortier S, Sergentu DC, Duignan TJ, Autschbach J, Wang S, Wang Y, Velkos G, Popov AA, Aghdassi N, et al. A diuranium carbide cluster stabilized inside a C fullerene cage. Nature Communications. 9: 2753. PMID 30013067 DOI: 10.1038/S41467-018-05210-8 |
0.3 |
|
| 2018 |
Tondreau AM, Duignan TJ, Stein BW, Fleischauer VE, Autschbach J, Batista ER, Boncella JM, Ferrier MG, Kozimor SA, Mocko V, Neidig ML, Cary SK, Yang P. A Pseudotetrahedral Uranium(V) Complex. Inorganic Chemistry. PMID 29975519 DOI: 10.1021/Acs.Inorgchem.7B03139 |
0.328 |
|
| 2018 |
Tsitovich PB, Gendron F, Nazarenko AY, Livesay BN, Lopez AP, Shores MP, Autschbach J, Morrow JR. Low-Spin Fe(III) Macrocyclic Complexes of Imidazole-Appended 1,4,7-Triazacyclononane as Paramagnetic Probes. Inorganic Chemistry. PMID 29939736 DOI: 10.1021/Acs.Inorgchem.8B01022 |
0.337 |
|
| 2018 |
Rungthanaphatsophon P, Duignan TJ, Myers AJ, Vilanova SP, Barnes CL, Autschbach J, Batista ER, Yang P, Walensky JR. Influence of Substituents on the Electronic Structure of Mono- and Bis(phosphido) Thorium(IV) Complexes. Inorganic Chemistry. PMID 29855186 DOI: 10.1021/Acs.Inorgchem.8B00922 |
0.303 |
|
| 2018 |
V Viesser R, Ducati LC, Tormena CF, Autschbach J. The halogen effect on the C NMR chemical shift in substituted benzenes. Physical Chemistry Chemical Physics : Pccp. PMID 29632914 DOI: 10.1039/C8Cp01249K |
0.755 |
|
| 2018 |
Dhbaibi K, Favereau L, Srebro-Hooper M, Jean M, Vanthuyne N, Zinna F, Jamoussi B, Di Bari L, Autschbach J, Crassous J. Exciton coupling in diketopyrrolopyrrole-helicene derivatives leads to red and near-infrared circularly polarized luminescence. Chemical Science. 9: 735-742. PMID 29629143 DOI: 10.1039/C7Sc04312K |
0.346 |
|
| 2018 |
Saleh N, Vanthuyne N, Bonvoisin J, Autschbach J, Srebro-Hooper M, Crassous J. Redox-triggered chiroptical switching activity of ruthenium(III)-bis-(β-diketonato) complexes bearing a bipyridine-helicene ligand. Chirality. PMID 29498438 DOI: 10.1002/Chir.22835 |
0.309 |
|
| 2018 |
Pal AK, Duignan TJ, Autschbach J. Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn-Sham and coupled-cluster methods. Physical Chemistry Chemical Physics : Pccp. PMID 29485150 DOI: 10.1039/C7Cp08655E |
0.687 |
|
| 2018 |
Surbella RG, Ducati LC, Autschbach J, Deifel NP, Cahill CL. Thermochromic Uranyl Isothiocyanates: Influencing Charge Transfer Bands with Supramolecular Structure. Inorganic Chemistry. PMID 29436836 DOI: 10.1021/Acs.Inorgchem.7B02702 |
0.704 |
|
| 2018 |
Heit YN, Gendron F, Autschbach J. Calculation of Dipole-forbidden 5f Absorption Spectra of Uranium(V) Hexa-halide Complexes. The Journal of Physical Chemistry Letters. PMID 29377704 DOI: 10.1021/Acs.Jpclett.7B03441 |
0.405 |
|
| 2018 |
Qiao Y, Sergentu DC, Yin H, Zabula AV, Cheisson T, McSkimming A, Manor BC, Carroll PJ, Anna JM, Autschbach J, Schelter EJ. Understanding and Controlling the Emission Brightness and Color of Molecular Cerium Luminophores. Journal of the American Chemical Society. PMID 29359933 DOI: 10.1021/Jacs.7B13339 |
0.355 |
|
| 2018 |
Bolvin H, Alessandri R, Zulfikri H, Autschbach J. Crystal field in rare-earth complexes: From electrostatics to bonding. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29356203 DOI: 10.1002/Chem.201705748 |
0.349 |
|
| 2017 |
Martell JD, Porter-Zasada LB, Forse AC, Siegelman RL, Gonzalez MI, Oktawiec J, Runcevski T, Xu J, Srebro-Hooper M, Milner PJ, Colwell KA, Autschbach J, Reimer JA, Long JR. Enantioselective Recognition of Ammonium Carbamates in a Chiral Metal-Organic Framework. Journal of the American Chemical Society. PMID 28991466 DOI: 10.1021/Jacs.7B09983 |
0.314 |
|
| 2017 |
Viesser RV, Ducati LC, Tormena CF, Autschbach J. The unexpected roles of σ and π orbitals in electron donor and acceptor group effects on the (13)C NMR chemical shifts in substituted benzenes. Chemical Science. 8: 6570-6576. PMID 28989684 DOI: 10.1039/C7Sc02163A |
0.797 |
|
| 2017 |
Zhang Y, Rouxel JR, Autschbach J, Govind N, Mukamel S. X-ray circular dichroism signals: a unique probe of local molecular chirality. Chemical Science. 8: 5969-5978. PMID 28989627 DOI: 10.1039/C7Sc01347G |
0.337 |
|
| 2017 |
Surbella RG, Ducati LC, Pellegrini KL, McNamara BK, Autschbach J, Schwantes JM, Cahill CL. A new Pu(iii) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5]·2Cl·2H2O as obtained via supramolecular assembly in aqueous, high chloride media. Chemical Communications (Cambridge, England). PMID 28926048 DOI: 10.1039/C7Cc05988D |
0.653 |
|
| 2017 |
Silver MA, Cary SK, Garza AJ, Baumbach RE, Arico AA, Galmin GA, Chen KW, Johnson JA, Wang JC, Clark RJ, Chemey A, Eaton TM, Marsh ML, Seidler K, Galley SS, ... ... Autschbach J, et al. Departure from a Spherically Symmetric Ground State in a System with a Half-filled Shell: The Case Example of Berkelium(IV) Iodate. Journal of the American Chemical Society. PMID 28817775 DOI: 10.1021/Jacs.7B05569 |
0.4 |
|
| 2017 |
Philips A, Marchenko A, Truflandier LA, Autschbach J. Quadrupolar NMR relaxation from ab-initio molecular dynamics: Improved sampling and cluster models vs. periodic calculations. Journal of Chemical Theory and Computation. PMID 28719202 DOI: 10.1021/Acs.Jctc.7B00584 |
0.404 |
|
| 2017 |
Carter KP, Kalaj M, Surbella Iii RG, Ducati LC, Autschbach J, Cahill CL. Engaging the terminal: promoting halogen bonding interactions with uranyl oxo atoms. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28707416 DOI: 10.1002/Chem.201702744 |
0.684 |
|
| 2017 |
Duignan T, Autschbach J, Batista E, Yang P. Assessment of tuned range separated exchange functionals for spectroscopies and properties of uranium complexes. Journal of Chemical Theory and Computation. PMID 28700234 DOI: 10.1021/Acs.Jctc.7B00526 |
0.357 |
|
| 2017 |
Surbella RG, Ducati LC, Pellegrini KL, McNamara BK, Autschbach J, Schwantes JM, Cahill CL. Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly. Journal of the American Chemical Society. PMID 28700221 DOI: 10.1021/Jacs.7B05689 |
0.702 |
|
| 2017 |
Gendron F, Fleischauer VE, Duignan TJ, Scott BL, Löble MW, Cary SK, Kozimor SA, Bolvin H, Neidig ML, Autschbach J. Magnetic circular dichroism of UCl6(-) in the ligand-to-metal charge-transfer spectral region. Physical Chemistry Chemical Physics : Pccp. PMID 28642944 DOI: 10.1039/C7Cp02572F |
0.385 |
|
| 2017 |
Moore B, Schrader RL, Kowalski K, Autschbach J. Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory "Cyanine Problem". Chemistryopen. 6: 385-392. PMID 28638771 DOI: 10.1002/Open.201700046 |
0.716 |
|
| 2017 |
Marchenko A, Truflandier LA, Autschbach J. Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and (17)O Quadrupolar Relaxation Studied by ab Initio Molecular Dynamics. Inorganic Chemistry. PMID 28598146 DOI: 10.1021/Acs.Inorgchem.7B00396 |
0.364 |
|
| 2017 |
Crassous J, Hellou N, Srebro-Hooper M, Favereau L, Zinna F, Caytan E, Toupet L, Dorcet V, Jean M, Vanthuyne N, Williams G, Di Bari L, Autschbach J. Enantiopure cycloiridiated complexes bearing a pentahelicenic N-heterocyclic carbene and displaying long-lived circularly-polarized phosphorescence. Angewandte Chemie (International Ed. in English). PMID 28544563 DOI: 10.1002/Anie.201704263 |
0.3 |
|
| 2017 |
Srebro-Hooper M, Autschbach J. Calculating Natural Optical Activity of Molecules from First Principles. Annual Review of Physical Chemistry. 68: 399-420. PMID 28463650 DOI: 10.1146/Annurev-Physchem-052516-044827 |
0.389 |
|
| 2017 |
Cortijo M, Viala C, Reynaldo T, Favereau L, Fabing I, Srebro-Hooper M, Autschbach J, Ratel-Ramond N, Crassous J, Bonvoisin J. Synthesis, Spectroelectrochemical Behavior, and Chiroptical Switching of Tris(β-diketonato) Complexes of Ruthenium(III), Chromium(III), and Cobalt(III). Inorganic Chemistry. PMID 28378592 DOI: 10.1021/Acs.Inorgchem.6B03094 |
0.343 |
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| 2017 |
Gendron F, Autschbach J. Puzzling Lack of Temperature Dependence of the PuO2 Magnetic Susceptibility Explained According to Ab Initio Wave Function Calculations. The Journal of Physical Chemistry Letters. 673-678. PMID 28112941 DOI: 10.1021/Acs.Jpclett.6B02968 |
0.375 |
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| 2017 |
Avery P, Ludowieg H, Autschbach J, Zurek E. Extended Hückel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer Journal of Chemical Education. 95: 331-337. DOI: 10.1021/Acs.Jchemed.7B00698 |
0.35 |
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| 2017 |
Carter KP, Kalaj M, Surbella RG, Ducati LC, Autschbach J, Cahill CL. Cover Feature: Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms (Chem. Eur. J. 61/2017) Chemistry - a European Journal. 23: 15234-15234. DOI: 10.1002/Chem.201703759 |
0.651 |
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| 2016 |
Krausbeck F, Autschbach J, Reiher M. Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen. The Journal of Physical Chemistry. A. 120: 9740-9748. PMID 27973807 DOI: 10.1021/Acs.Jpca.6B09975 |
0.332 |
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| 2016 |
Autschbach J. Relativistic effects on electron-nucleus hyperfine coupling studied with an `exact 2-component' (X2C) Hamiltonian. Journal of Chemical Theory and Computation. PMID 27973772 DOI: 10.1021/Acs.Jctc.6B01014 |
0.367 |
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| 2016 |
Knecht S, Keller S, Autschbach J, Reiher M. A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions. Journal of Chemical Theory and Computation. 12: 5881-5894. PMID 27951678 DOI: 10.1021/Acs.Jctc.6B00889 |
0.323 |
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| 2016 |
Ducati LC, Marchenko A, Autschbach J. NMR J-Coupling Constants of Tl-Pt Bonded Metal Complexes in Aqueous Solution: Ab Initio Molecular Dynamics and Localized Orbital Analysis. Inorganic Chemistry. PMID 27802022 DOI: 10.1021/Acs.Inorgchem.6B02180 |
0.727 |
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| 2016 |
Greif AH, Hrobárik P, Autschbach J, Kaupp M. Giant spin-orbit effects on (1)H and (13)C NMR shifts for uranium(vi) complexes revisited: role of the exchange-correlation response kernel, bonding analyses, and new predictions. Physical Chemistry Chemical Physics : Pccp. PMID 27781214 DOI: 10.1039/C6Cp06129J |
0.423 |
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| 2016 |
Abdullayev Y, Abbasov V, Ducati LC, Talybov A, Autschbach J. Ionic Liquid Solvation versus Catalysis: Computational Insight from a Multisubstituted Imidazole Synthesis in [Et2NH2][HSO4]. Chemistryopen. 5: 460-469. PMID 27777839 DOI: 10.1002/Open.201600066 |
0.642 |
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| 2016 |
Crassous J, Shen C, Srebro-Hooper M, Jean M, Vanthuyne N, Muller G, Toupet L, Williams JA, Autschbach J, Torres A, Riives A. Synthesis and chiroptical properties of hexa-, octa- and deca-azaborahelicenes: influence of the helicene's size and of the number of boron atoms. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27754565 DOI: 10.1002/Chem.201604398 |
0.306 |
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| 2016 |
Gendron F, Autschbach J. Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f(1) vs 5f(2) Actinides. Journal of Chemical Theory and Computation. PMID 27709950 DOI: 10.1021/Acs.Jctc.6B00462 |
0.404 |
|
| 2016 |
Silver MA, Cary SK, Johnson JA, Baumbach RE, Arico AA, Luckey M, Urban M, Wang JC, Polinski MJ, Chemey A, Liu G, Chen KW, Van Cleve SM, Marsh ML, Eaton TM, ... ... Autschbach J, et al. Characterization of berkelium(III) dipicolinate and borate compounds in solution and the solid state. Science (New York, N.Y.). 353. PMID 27563098 DOI: 10.1126/Science.Aaf3762 |
0.348 |
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| 2016 |
Viesser RV, Ducati LC, Autschbach J, Tormena CF. NMR spin-spin coupling constants: bond angle dependence of the sign and magnitude of the vicinal (3)JHF coupling. Physical Chemistry Chemical Physics : Pccp. PMID 27526856 DOI: 10.1039/C6Cp04853F |
0.8 |
|
| 2016 |
Falls Z, Zurek E, Autschbach J. Computational prediction and analysis of the (27)Al solid-state NMR spectrum of methylaluminoxane (MAO) at variable temperatures and field strengths. Physical Chemistry Chemical Physics : Pccp. PMID 27526292 DOI: 10.1039/C6Cp04260K |
0.374 |
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| 2016 |
Mounce AM, Yasuoka H, Koutroulakis G, Lee JA, Cho H, Gendron F, Zurek E, Scott BL, Trujillo JA, Slemmons AK, Cross JN, Thompson JD, Kozimor SA, Bauer ED, Autschbach J, et al. Nuclear Magnetic Resonance Measurements and Electronic Structure of Pu(IV) in [(Me)4N]2PuCl6. Inorganic Chemistry. PMID 27513717 DOI: 10.1021/Acs.Inorgchem.6B00735 |
0.35 |
|
| 2016 |
Martin B, Autschbach J. Erratum: "Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules" [J. Chem. Phys. 142, 054108 (2015)]. The Journal of Chemical Physics. 145: 049901. PMID 27475400 DOI: 10.1063/1.4959030 |
0.328 |
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| 2016 |
Hellou N, Jahier-Diallo C, Baslé O, Srebro-Hooper M, Toupet L, Roisnel T, Caytan E, Roussel C, Vanthuyne N, Autschbach J, Mauduit M, Crassous J. Electronic and chiroptical properties of chiral cycloiridiated complexes bearing helicenic NHC ligands. Chemical Communications (Cambridge, England). PMID 27354241 DOI: 10.1039/C6Cc04257K |
0.357 |
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| 2016 |
Lukens WW, Speldrich M, Yang P, Duignan TJ, Autschbach J, Kögerler P. The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study. Dalton Transactions (Cambridge, England : 2003). PMID 27349178 DOI: 10.1039/C6Dt00634E |
0.385 |
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| 2016 |
Duignan T, Autschbach J. Impact of the Kohn-Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes. Journal of Chemical Theory and Computation. PMID 27224494 DOI: 10.1021/Acs.Jctc.6B00238 |
0.352 |
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| 2016 |
El Sayed Moussa M, Chen H, Wang Z, Srebro-Hooper M, Vanthuyne N, Chevance S, Roussel C, Williams JA, Autschbach J, Réau R, Duan Z, Lescop C, Crassous J. Bimetallic Gold(I) Complexes with Ethynyl-Helicene and Bis-Phosphole Ligands: Understanding the Role of Aurophilic Interactions in their Chiroptical Properties. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27004565 DOI: 10.1002/Chem.201600126 |
0.311 |
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| 2016 |
Martin B, Autschbach J. Kohn-Sham calculations of NMR shifts for paramagnetic 3d metal complexes: protocols, delocalization error, and the curious amide proton shifts of a high-spin iron(ii) macrocycle complex. Physical Chemistry Chemical Physics : Pccp. PMID 26952694 DOI: 10.1039/C5Cp07667F |
0.456 |
|
| 2016 |
Hu Z, Autschbach J, Jensen L. Simulating Third-order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation. PMID 26841327 DOI: 10.1021/Acs.Jctc.5B01060 |
0.399 |
|
| 2016 |
Bensalah-Ledoux A, Pitrat D, Reynaldo T, Srebro-Hooper M, Moore B, Autschbach J, Crassous J, Guy S, Guy L. Large-Scale Synthesis of Helicene-Like Molecules for the Design of Enantiopure Thin Films with Strong Chiroptical Activity. Chemistry (Weinheim An Der Bergstrasse, Germany). 22: 3333-3346. PMID 26797752 DOI: 10.1002/Chem.201504174 |
0.694 |
|
| 2016 |
Autschbach J. Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes Comments On Inorganic Chemistry. 36: 215-244. DOI: 10.1080/02603594.2015.1121874 |
0.385 |
|
| 2016 |
Rodríguez JI, Uribe EA, Baltazar-Méndez MI, Autschbach J, Castillo-Alvarado F, Gutiérrez-González I. Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S′-Au4′ (n = 2–5) Chemical Physics Letters. 660: 287-294. DOI: 10.1016/J.Cplett.2016.08.038 |
0.365 |
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| 2016 |
Abdullayev Y, Abbasov V, Ducati LC, Talybov A, Autschbach J. Ionic Liquid Solvation versus Catalysis: Computational Insight from a Multisubstituted Imidazole Synthesis in [Et2NH2][HSO4] Chemistryopen. DOI: 10.1002/open.201600066 |
0.61 |
|
| 2016 |
Bensalah-Ledoux A, Pitrat D, Reynaldo T, Srebro-Hooper M, Moore B, Autschbach J, Crassous J, Guy S, Guy L. Back Cover: Large-Scale Synthesis of Helicene-Like Molecules for the Design of Enantiopure Thin Films with Strong Chiroptical Activity (Chem. Eur. J. 10/2016) Chemistry - a European Journal. 22: 3520-3520. DOI: 10.1002/Chem.201600134 |
0.643 |
|
| 2015 |
Chow CY, Bolvin H, Campbell VE, Guillot R, Kampf JW, Wernsdorfer W, Gendron F, Autschbach J, Pecoraro VL, Mallah T. Correction: Assessing the exchange coupling in binuclear lanthanide(iii) complexes and the slow relaxation of the magnetization in the antiferromagnetically coupled Dy derivative. Chemical Science. 6: 5087. PMID 30210759 DOI: 10.1039/C5Sc90037A |
0.302 |
|
| 2015 |
Chow CY, Bolvin H, Campbell VE, Guillot R, Kampf JW, Wernsdorfer W, Gendron F, Autschbach J, Pecoraro VL, Mallah T. Assessing the exchange coupling in binuclear lanthanide(iii) complexes and the slow relaxation of the magnetization in the antiferromagnetically coupled Dy2 derivative. Chemical Science. 6: 4148-4159. PMID 29218180 DOI: 10.1039/C5Sc01029B |
0.349 |
|
| 2015 |
Sharkas K, Pritchard B, Autschbach J. Effects from Spin-Orbit Coupling on Electron-Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets. Journal of Chemical Theory and Computation. 11: 538-49. PMID 26580911 DOI: 10.1021/Ct500988H |
0.345 |
|
| 2015 |
Moore B, Sun H, Govind N, Kowalski K, Autschbach J. Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited. Journal of Chemical Theory and Computation. 11: 3305-3320. PMID 26575765 DOI: 10.1021/Acs.Jctc.5B00335 |
0.683 |
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| 2015 |
Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez Galván I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer CE, Li Manni G, Lischka H, et al. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry. PMID 26561362 DOI: 10.1002/Jcc.24221 |
0.369 |
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| 2015 |
Gendron F, Pritchard B, Bolvin H, Autschbach J. Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2(-). Dalton Transactions (Cambridge, England : 2003). 44: 19886-900. PMID 26510902 DOI: 10.1039/C5Dt02858B |
0.777 |
|
| 2015 |
Sutter K, Aucar GA, Autschbach J. Analysis of Proton NMR in Hydrogen Bonds in Terms of Lone-Pair and Bond Orbital Contributions. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 18138-55. PMID 26442441 DOI: 10.1002/Chem.201502346 |
0.348 |
|
| 2015 |
Srebro M, Anger E, Moore B, Vanthuyne N, Roussel C, Réau R, Autschbach J, Crassous J. Ruthenium-Grafted Vinylhelicenes: Chiroptical Properties and Redox Switching. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 17100-15. PMID 26437615 DOI: 10.1002/Chem.201502237 |
0.708 |
|
| 2015 |
Gendron F, Sharkas K, Autschbach J. Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles. The Journal of Physical Chemistry Letters. 6: 2183-8. PMID 26266589 DOI: 10.1021/Acs.Jpclett.5B00932 |
0.418 |
|
| 2015 |
Greif AH, Hrobárik P, Hrobáriková V, Arbuznikov AV, Autschbach J, Kaupp M. A Relativistic Quantum-Chemical Analysis of the trans Influence on (1)H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes. Inorganic Chemistry. 54: 7199-208. PMID 26181136 DOI: 10.1021/Acs.Inorgchem.5B00446 |
0.425 |
|
| 2015 |
Viesser RV, Ducati LC, Autschbach J, Tormena CF. Effects of stereoelectronic interactions on the relativistic spin-orbit and paramagnetic components of the (13)C NMR shielding tensors of dihaloethenes. Physical Chemistry Chemical Physics : Pccp. 17: 19315-24. PMID 26138131 DOI: 10.1039/C5Cp02026C |
0.799 |
|
| 2015 |
Martin B, Autschbach J. Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules. The Journal of Chemical Physics. 142: 054108. PMID 25662637 DOI: 10.1063/1.4906318 |
0.326 |
|
| 2015 |
Saleh N, Srebro M, Reynaldo T, Vanthuyne N, Toupet L, Chang VY, Muller G, Williams JA, Roussel C, Autschbach J, Crassous J. enantio-Enriched CPL-active helicene-bipyridine-rhenium complexes. Chemical Communications (Cambridge, England). 51: 3754-7. PMID 25643941 DOI: 10.1039/C5Cc00453E |
0.33 |
|
| 2015 |
Saleh N, Moore B, Srebro M, Vanthuyne N, Toupet L, Williams JA, Roussel C, Deol KK, Muller G, Autschbach J, Crassous J. Acid/base-triggered switching of circularly polarized luminescence and electronic circular dichroism in organic and organometallic helicenes. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 1673-81. PMID 25418503 DOI: 10.1002/Chem.201405176 |
0.685 |
|
| 2015 |
Autschbach J. NMR calculations for paramagnetic molecules and metal complexes Annual Reports in Computational Chemistry. 11: 3-36. DOI: 10.1016/Bs.Arcc.2015.09.006 |
0.416 |
|
| 2015 |
Sutter K, Aucar GA, Autschbach J. Back Cover: Analysis of Proton NMR in Hydrogen Bonds in Terms of Lone-Pair and Bond Orbital Contributions (Chem. Eur. J. 50/2015) Chemistry - a European Journal. 21: 18488-18488. DOI: 10.1002/Chem.201585004 |
0.321 |
|
| 2014 |
Ziegler T, Krykunov M, Autschbach J. Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional. Journal of Chemical Theory and Computation. 10: 3980-6. PMID 26588541 DOI: 10.1021/Ct500385A |
0.477 |
|
| 2014 |
Zhekova H, Krykunov M, Autschbach J, Ziegler T. Applications of Time Dependent and Time Independent Density Functional Theory to the First π to π* Transition in Cyanine Dyes. Journal of Chemical Theory and Computation. 10: 3299-307. PMID 26588299 DOI: 10.1021/Ct500292C |
0.538 |
|
| 2014 |
Moore B, Charaf-Eddin A, Planchat A, Adamo C, Autschbach J, Jacquemin D. Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals. Journal of Chemical Theory and Computation. 10: 4599-608. PMID 26588153 DOI: 10.1021/Ct500712W |
0.699 |
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| 2014 |
Jacquemin D, Moore B, Planchat A, Adamo C, Autschbach J. Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies. Journal of Chemical Theory and Computation. 10: 1677-85. PMID 26580376 DOI: 10.1021/Ct5000617 |
0.706 |
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| 2014 |
Sun H, Autschbach J. Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory. Journal of Chemical Theory and Computation. 10: 1035-47. PMID 26580181 DOI: 10.1021/Ct4009975 |
0.396 |
|
| 2014 |
Gendron F, Le Guennic B, Autschbach J. Magnetic properties and electronic structures of Ar3U(IV)–L Complexes with Ar = C5(CH3)4H(–) or C5H5(–) and L = CH3, NO, and Cl. Inorganic Chemistry. 53: 13174-87. PMID 25426844 DOI: 10.1021/Ic502365H |
0.404 |
|
| 2014 |
Hu Z, Autschbach J, Jensen L. Simulation of resonance hyper-Rayleigh scattering of molecules and metal clusters using a time-dependent density functional theory approach. The Journal of Chemical Physics. 141: 124305. PMID 25273435 DOI: 10.1063/1.4895971 |
0.336 |
|
| 2014 |
O'Keefe CA, Johnston KE, Sutter K, Autschbach J, Gauvin R, Trébosc J, Delevoye L, Popoff N, Taoufik M, Oudatchin K, Schurko RW. An investigation of chlorine ligands in transition-metal complexes via ³⁵Cl solid-state NMR and density functional theory calculations. Inorganic Chemistry. 53: 9581-97. PMID 25162702 DOI: 10.1021/Ic501004U |
0.429 |
|
| 2014 |
Gendron F, Pritchard B, Bolvin H, Autschbach J. Magnetic resonance properties of actinyl carbonate complexes and plutonyl(VI)-tris-nitrate. Inorganic Chemistry. 53: 8577-92. PMID 25076216 DOI: 10.1021/Ic501168A |
0.413 |
|
| 2014 |
Autschbach J, Srebro M. Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties. Accounts of Chemical Research. 47: 2592-602. PMID 24968277 DOI: 10.1021/Ar500171T |
0.451 |
|
| 2014 |
Shen C, Anger E, Srebro M, Vanthuyne N, Deol KK, Jefferson TD, Muller G, Gareth Williams JA, Toupet L, Roussel C, Autschbach J, Réau R, Crassous J. Straightforward access to mono- and bis-cycloplatinated helicenes that display circularly polarized phosphorescence using crystallization resolution methods. Chemical Science (Royal Society of Chemistry : 2010). 5: 1915-1927. PMID 24855556 DOI: 10.1039/C3Sc53442A |
0.34 |
|
| 2014 |
Gendron F, Páez-Hernández D, Notter FP, Pritchard B, Bolvin H, Autschbach J. Magnetic properties and electronic structure of neptunyl(VI) complexes: wavefunctions, orbitals, and crystal-field models. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 7994-8011. PMID 24848696 DOI: 10.1002/Chem.201305039 |
0.422 |
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| 2014 |
Rohwer L, Höhn C, Autschbach J, Bauer W, Heinemann FW, Huguet Torrell S, Keller I, Shubina TE, Steffen J, Zenneck U. Optically active tetra-tert-butyl-P(5)-deltacyclene epimers: preparation, spectroscopy, dynamic equilibriums, H/D exchange, and transition-metal complex chemistry. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 5708-20. PMID 24677381 DOI: 10.1002/Chem.201303821 |
0.359 |
|
| 2014 |
Götz AW, Autschbach J, Visscher L. Calculation of nuclear spin-spin coupling constants using frozen density embedding. The Journal of Chemical Physics. 140: 104107. PMID 24628152 DOI: 10.1063/1.4864053 |
0.402 |
|
| 2014 |
Autschbach J. Relativistic calculations of magnetic resonance parameters: background and some recent developments. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 372: 20120489. PMID 24516182 DOI: 10.1098/Rsta.2012.0489 |
0.392 |
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| 2014 |
Lucier BE, Johnston KE, Xu W, Hanson JC, Senanayake SD, Yao S, Bourassa MW, Srebro M, Autschbach J, Schurko RW. Unravelling the structure of Magnus' pink salt. Journal of the American Chemical Society. 136: 1333-51. PMID 24437378 DOI: 10.1021/Ja4076277 |
0.322 |
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| 2014 |
Pritchard BP, Simpson S, Zurek E, Autschbach J. Computation of chemical shifts for paramagnetic molecules: A laboratory experiment for the undergraduate curriculum Journal of Chemical Education. 91: 1058-1063. DOI: 10.1021/Ed400902C |
0.786 |
|
| 2014 |
Ziegler T, Krykunov M, Autschbach J. Derivation of the RPA (random phase approximation) equation of ATDDFT (adiabatic time dependent density functional ground state response theory) from an excited state variational approach based on the ground state functional Journal of Chemical Theory and Computation. 10: 3980-3986. DOI: 10.1021/ct500385a |
0.401 |
|
| 2014 |
Zhekova H, Krykunov M, Autschbach J, Ziegler T. Applications of time dependent and time independent density functional theory to the first π to π* transition in cyanine dyes Journal of Chemical Theory and Computation. 10: 3299-3307. DOI: 10.1021/ct500292c |
0.433 |
|
| 2013 |
Badu S, Truflandier L, Autschbach J. Quadrupolar NMR Spin Relaxation Calculated Using Ab Initio Molecular Dynamics: Group 1 and Group 17 Ions in Aqueous Solution. Journal of Chemical Theory and Computation. 9: 4074-86. PMID 26592401 DOI: 10.1021/Ct400419S |
0.371 |
|
| 2013 |
Verma P, Autschbach J. Variational versus Perturbational Treatment of Spin-Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange. Journal of Chemical Theory and Computation. 9: 1052-67. PMID 26588748 DOI: 10.1021/Ct3009864 |
0.439 |
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| 2013 |
Verma P, Autschbach J. Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin-Orbit Coupling. Journal of Chemical Theory and Computation. 9: 1932-48. PMID 26583544 DOI: 10.1021/Ct301114Z |
0.453 |
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| 2013 |
Ii BM, Autschbach J. Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation. 9: 4991-5003. PMID 26583416 DOI: 10.1021/Ct400649R |
0.387 |
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| 2013 |
Kornecki KP, Briones JF, Boyarskikh V, Fullilove F, Autschbach J, Schrote KE, Lancaster KM, Davies HM, Berry JF. Direct spectroscopic characterization of a transitory dirhodium donor-acceptor carbene complex. Science (New York, N.Y.). 342: 351-4. PMID 24030489 DOI: 10.1126/Science.1243200 |
0.381 |
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| 2013 |
Wach A, Chen J, Falls Z, Lonie D, Mojica ER, Aga D, Autschbach J, Zurek E. Determination of the structures of molecularly imprinted polymers and xerogels using an automated stochastic approach. Analytical Chemistry. 85: 8577-84. PMID 23927764 DOI: 10.1021/Ac402004Z |
0.319 |
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| 2013 |
Srebro M, Autschbach J. Computational analysis of (47/49)Ti NMR shifts and electric field gradient tensors of half-titanocene complexes: structure-bonding-property relationships. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 12018-33. PMID 23893790 DOI: 10.1002/Chem.201301301 |
0.419 |
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| 2013 |
Moussa Mel S, Srebro M, Anger E, Vanthuyne N, Roussel C, Lescop C, Autschbach J, Crassous J. Chiroptical properties of carbo[6]helicene derivatives bearing extended π-conjugated cyano substituents. Chirality. 25: 455-65. PMID 23861194 DOI: 10.1002/Chir.22201 |
0.39 |
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| 2013 |
Sun H, Autschbach J. Influence of the delocalization error and applicability of optimal functional tuning in density functional calculations of nonlinear optical properties of organic donor-acceptor chromophores. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 2450-61. PMID 23757093 DOI: 10.1002/Cphc.201300256 |
0.427 |
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| 2013 |
Autschbach J. The role of the exchange-correlation response kernel and scaling corrections in relativistic density functional nuclear magnetic shielding calculations with the zeroth-order regular approximation Molecular Physics. 111: 2544-2554. DOI: 10.1080/00268976.2013.796415 |
0.425 |
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| 2013 |
Pandrala M, Li F, Wallace L, Steel PJ, Moore II B, Autschbach J, Collins JG, Keene FR. Iridium(III) Complexes Containing 1,10-Phenanthroline and Derivatives: Synthetic, Stereochemical, and Structural Studies, and their Antimicrobial Activity Australian Journal of Chemistry. 66: 1065. DOI: 10.1071/Ch13264 |
0.308 |
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| 2013 |
Sun H, Tian X, Autschbach J, Yuan Y, Sun J, Liu X, Chen C, Cao H. Spirooxazine-based multifunctional molecular switches with tunable photochromism and nonlinear optical response Journal of Materials Chemistry C. 1: 5779. DOI: 10.1039/C3Tc31131G |
0.339 |
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| 2013 |
Simpson S, Autschbach J, Zurek E. Computational modeling of the optical rotation of amino acids: An 'in silico' experiment for physical chemistry Journal of Chemical Education. 90: 656-660. DOI: 10.1021/Ed300680G |
0.362 |
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| 2013 |
Vandendriessche S, Van Cleuvenbergen S, Willot P, Hennrich G, Srebro M, Valev VK, Koeckelberghs G, Clays K, Autschbach J, Verbiest T. Giant Faraday Rotation in Mesogenic Organic Molecules Chemistry of Materials. 25: 1139-1143. DOI: 10.1021/Cm4004118 |
0.334 |
|
| 2013 |
Autschbach J. Relativistic Effects on NMR Parameters Science and Technology of Atomic, Molecular, Condensed Matter and Biological Systems. 3: 69-117. DOI: 10.1016/B978-0-444-59411-2.00004-6 |
0.381 |
|
| 2012 |
Moore B, Srebro M, Autschbach J. Analysis of Optical Activity in Terms of Bonds and Lone-Pairs: The Exceptionally Large Optical Rotation of Norbornenone. Journal of Chemical Theory and Computation. 8: 4336-46. PMID 26605597 DOI: 10.1021/Ct300839Y |
0.735 |
|
| 2012 |
Autschbach J, Peng D, Reiher M. Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin-orbit and Picture-Change Effects. Journal of Chemical Theory and Computation. 8: 4239-48. PMID 26605587 DOI: 10.1021/Ct300623J |
0.414 |
|
| 2012 |
Aquino F, Pritchard B, Autschbach J. Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts. Journal of Chemical Theory and Computation. 8: 598-609. PMID 26596608 DOI: 10.1021/Ct2008507 |
0.444 |
|
| 2012 |
Srebro M, Autschbach J. Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation. Journal of Chemical Theory and Computation. 8: 245-56. PMID 26592885 DOI: 10.1021/Ct200764G |
0.39 |
|
| 2012 |
Stein T, Autschbach J, Govind N, Kronik L, Baer R. Curvature and Frontier Orbital Energies in Density Functional Theory. The Journal of Physical Chemistry Letters. 3: 3740-4. PMID 26291104 DOI: 10.1021/Jz3015937 |
0.411 |
|
| 2012 |
Srebro M, Autschbach J. Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient. The Journal of Physical Chemistry Letters. 3: 576-81. PMID 26286152 DOI: 10.1021/Jz201685R |
0.371 |
|
| 2012 |
Moore B, Autschbach J. Density functional study of tetraphenylporphyrin long-range exciton coupling. Chemistryopen. 1: 184-94. PMID 24551508 DOI: 10.1002/Open.201200020 |
0.705 |
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| 2012 |
Refaely-Abramson S, Sharifzadeh S, Govind N, Autschbach J, Neaton JB, Baer R, Kronik L. Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional. Physical Review Letters. 109: 226405. PMID 23368141 DOI: 10.1103/Physrevlett.109.226405 |
0.43 |
|
| 2012 |
Autschbach J, Sutter K, Truflandier LA, Brendler E, Wagler J. Atomic contributions from spin-orbit coupling to 29Si NMR chemical shifts in metallasilatrane complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 12803-13. PMID 22930544 DOI: 10.1002/Chem.201200746 |
0.354 |
|
| 2012 |
Pritchard B, Autschbach J. Theoretical investigation of paramagnetic NMR shifts in transition metal acetylacetonato complexes: analysis of signs, magnitudes, and the role of the covalency of ligand-metal bonding. Inorganic Chemistry. 51: 8340-51. PMID 22835057 DOI: 10.1021/Ic300868V |
0.411 |
|
| 2012 |
Sutter K, Autschbach J. Computational study and molecular orbital analysis of NMR shielding, spin-spin coupling, and electric field gradients of azido platinum complexes. Journal of the American Chemical Society. 134: 13374-85. PMID 22794134 DOI: 10.1021/Ja3040762 |
0.311 |
|
| 2012 |
Anger E, Srebro M, Vanthuyne N, Toupet L, Rigaut S, Roussel C, Autschbach J, Crassous J, Réau R. Ruthenium-vinylhelicenes: remote metal-based enhancement and redox switching of the chiroptical properties of a helicene core. Journal of the American Chemical Society. 134: 15628-31. PMID 22715962 DOI: 10.1021/Ja304424T |
0.367 |
|
| 2012 |
Autschbach J. Perspective: relativistic effects. The Journal of Chemical Physics. 136: 150902. PMID 22519307 DOI: 10.1063/1.3702628 |
0.316 |
|
| 2012 |
Autschbach J. Orbitals: Some fiction and some facts Journal of Chemical Education. 89: 1032-1040. DOI: 10.1021/Ed200673W |
0.354 |
|
| 2012 |
Mullin JM, Autschbach J, Schatz GC. Time-dependent density functional methods for surface enhanced Raman scattering (SERS) studies Computational and Theoretical Chemistry. 987: 32-41. DOI: 10.1016/J.Comptc.2011.08.027 |
0.41 |
|
| 2012 |
Autschbach J, Sutter K, Truflandier LA, Brendler E, Wagler J. Corrigendum: Atomic Contributions from Spin-Orbit Coupling to29Si NMR Chemical Shifts in Metallasilatrane Complexes Chemistry - a European Journal. 18: 15903-15903. DOI: 10.1002/Chem.201203953 |
0.362 |
|
| 2011 |
Autschbach J, Patchkovskii S, Pritchard B. Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory. Journal of Chemical Theory and Computation. 7: 2175-88. PMID 26606487 DOI: 10.1021/Ct200143W |
0.465 |
|
| 2011 |
Aquino F, Govind N, Autschbach J. Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals. Journal of Chemical Theory and Computation. 7: 3278-92. PMID 26598162 DOI: 10.1021/Ct200408J |
0.437 |
|
| 2011 |
Rudolph M, Autschbach J. Performance of conventional and range-separated hybrid density functionals in calculations of electronic circular dichroism spectra of transition metal complexes. The Journal of Physical Chemistry. A. 115: 14677-86. PMID 22082193 DOI: 10.1021/Jp2093725 |
0.799 |
|
| 2011 |
Anger E, Rudolph M, Norel L, Zrig S, Shen C, Vanthuyne N, Toupet L, Williams JA, Roussel C, Autschbach J, Crassous J, Réau R. Multifunctional and reactive enantiopure organometallic helicenes: tuning chiroptical properties by structural variations of mono- and bis(platinahelicene)s. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 14178-98. PMID 22052676 DOI: 10.1002/Chem.201101866 |
0.767 |
|
| 2011 |
Autschbach J. Time-dependent density functional theory for calculating origin-independent optical rotation and rotatory strength tensors. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3224-35. PMID 21948480 DOI: 10.1002/Cphc.201100225 |
0.465 |
|
| 2011 |
Srebro M, Govind N, de Jong WA, Autschbach J. Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark. The Journal of Physical Chemistry. A. 115: 10930-49. PMID 21827151 DOI: 10.1021/Jp2055409 |
0.44 |
|
| 2011 |
Hansen JH, Gregg TM, Ovalles SR, Lian Y, Autschbach J, Davies HM. On the mechanism and selectivity of the combined C-H activation/Cope rearrangement. Journal of the American Chemical Society. 133: 5076-85. PMID 21384883 DOI: 10.1021/Ja111408V |
0.312 |
|
| 2011 |
Sutter K, Truflandier LA, Autschbach J. NMR J-coupling constants in cisplatin derivatives studied by molecular dynamics and relativistic DFT. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1448-55. PMID 21381179 DOI: 10.1002/Cphc.201000997 |
0.468 |
|
| 2011 |
Rudolph M, Autschbach J. Calculation of optical rotatory dispersion and electronic circular dichroism for tris-bidentate groups 8 and 9 metal complexes, with emphasis on exciton coupling. The Journal of Physical Chemistry. A. 115: 2635-49. PMID 21375228 DOI: 10.1021/Jp111484Z |
0.789 |
|
| 2011 |
Anger E, Rudolph M, Shen C, Vanthuyne N, Toupet L, Roussel C, Autschbach J, Crassous J, Réau R. From hetero- to homochiral bis(metallahelicene)s based on a Pt(III)-Pt(III) bonded scaffold: isomerization, structure, and chiroptical properties. Journal of the American Chemical Society. 133: 3800-3. PMID 21348483 DOI: 10.1021/Ja200129Y |
0.738 |
|
| 2011 |
Autschbach J, Nitsch-Velasquez L, Rudolph M. Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules. Topics in Current Chemistry. 298: 1-98. PMID 21321799 DOI: 10.1007/128_2010_72 |
0.787 |
|
| 2011 |
Zheng S, Autschbach J. Modeling of heavy-atom-ligand NMR spin-spin coupling in solution: molecular dynamics study and natural bond orbital analysis of Hg-C coupling constants. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 161-73. PMID 21207613 DOI: 10.1002/Chem.201001343 |
0.604 |
|
| 2011 |
Truflandier LA, Sutter K, Autschbach J. Solvent effects and dynamic averaging of 195Pt NMR shielding in cisplatin derivatives. Inorganic Chemistry. 50: 1723-32. PMID 21204547 DOI: 10.1021/Ic102174B |
0.417 |
|
| 2011 |
O'Dell LA, Schurko RW, Harris KJ, Autschbach J, Ratcliffe CI. Interaction tensors and local dynamics in common structural motifs of nitrogen: a solid-state 14N NMR and DFT study. Journal of the American Chemical Society. 133: 527-46. PMID 21182281 DOI: 10.1021/Ja108181Y |
0.371 |
|
| 2011 |
Mojica ERE, Autschbach J, Bright FV, Aga DS. Synthesis and evaluation of tetracycline imprinted xerogels: Comparison of experiment and computational modeling Analytica Chimica Acta. 684: 63-71. PMID 21167987 DOI: 10.1016/J.Aca.2010.11.005 |
0.311 |
|
| 2011 |
Mojica ERE, Autschbach J, Bright FV, Aga DS. Tetracycline speciation during molecular imprinting in xerogels results in class-selective binding Analyst. 136: 749-755. PMID 21132193 DOI: 10.1039/C0An00707B |
0.304 |
|
| 2011 |
Truflandier LA, Brendler E, Wagler J, Autschbach J. (29)Si DFT/NMR observation of spin-orbit effect in metallasilatrane sheds some light on the strength of the metal→silicon interaction. Angewandte Chemie (International Ed. in English). 50: 255-9. PMID 21117053 DOI: 10.1002/Anie.201005431 |
0.309 |
|
| 2011 |
Le Guennic B, Autschbach J. [Pt@Pb12]2- A challenging system for relativistic density functional theory calculations of 195Pt and 207Pb NMR parameters Canadian Journal of Chemistry. 89: 814-821. DOI: 10.1139/V11-054 |
0.345 |
|
| 2011 |
Rudolph M, Ziegler T, Autschbach J. Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes Chemical Physics. 391: 92-100. DOI: 10.1016/J.Chemphys.2011.03.022 |
0.805 |
|
| 2011 |
Autschbach J, Pritchard B. Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: Expectation value versus linear response approaches Theoretical Chemistry Accounts. 129: 453-466. DOI: 10.1007/S00214-010-0880-X |
0.798 |
|
| 2011 |
Valley N, Jensen L, Autschbach J, Schatz GC. Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles Computational Methods For Large Systems: Electronic Structure Approaches For Biotechnology and Nanotechnology. 493-514. DOI: 10.1002/9780470930779.Ch15 |
0.435 |
|
| 2010 |
Aquino F, Govind N, Autschbach J. Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin-Orbit Coupling. Journal of Chemical Theory and Computation. 6: 2669-86. PMID 26616068 DOI: 10.1021/Ct1002847 |
0.447 |
|
| 2010 |
Moncho S, Autschbach J. 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. Journal of Chemical Theory and Computation. 6: 223-34. PMID 26614333 DOI: 10.1021/Ct900535D |
0.405 |
|
| 2010 |
Nitsch-Velasquez L, Autschbach J. Toward a generalization of the Clough-Lutz-Jirgensons effect: Chiral organic acids with alkyl, hydroxyl, and halogen substituents. Chirality. 22: E81-95. PMID 21038399 DOI: 10.1002/Chir.20863 |
0.341 |
|
| 2010 |
Valley N, Jensen L, Autschbach J, Schatz GC. Theoretical studies of surface enhanced hyper-Raman spectroscopy: the chemical enhancement mechanism. The Journal of Chemical Physics. 133: 054103. PMID 20707522 DOI: 10.1063/1.3456544 |
0.39 |
|
| 2010 |
Autschbach J, King HF. Analyzing molecular static linear response properties with perturbed localized orbitals. The Journal of Chemical Physics. 133: 044109. PMID 20687635 DOI: 10.1063/1.3455709 |
0.422 |
|
| 2010 |
Pritchard B, Autschbach J. Calculation of the vibrationally resolved, circularly polarized luminescence of d-camphorquinone and (S,S)-trans-beta-hydrindanone. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 2409-15. PMID 20632354 DOI: 10.1002/Cphc.201000054 |
0.787 |
|
| 2010 |
Baev A, Autschbach J, Boyd RW, Prasad PN. Microscopic cascading of second-order molecular nonlinearity: New design principles for enhancing third-order nonlinearity. Optics Express. 18: 8713-21. PMID 20588715 DOI: 10.1364/Oe.18.008713 |
0.302 |
|
| 2010 |
Rinkevicius Z, Autschbach J, Baev A, Swihart M, Agren H, Prasad PN. Novel pathways for enhancing nonlinearity of organics utilizing metal clusters. The Journal of Physical Chemistry. A. 114: 7590-4. PMID 20586435 DOI: 10.1021/Jp102438M |
0.305 |
|
| 2010 |
Moncho S, Autschbach J. Molecular orbital analysis of the inverse halogen dependence of nuclear magnetic shielding in LaX₃, X = F, Cl, Br, I. Magnetic Resonance in Chemistry : Mrc. 48: S76-85. PMID 20586110 DOI: 10.1002/Mrc.2632 |
0.389 |
|
| 2010 |
Graule S, Rudolph M, Shen W, Williams JA, Lescop C, Autschbach J, Crassous J, Réau R. Assembly of pi-conjugated phosphole azahelicene derivatives into chiral coordination complexes: an experimental and theoretical study. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 5976-6005. PMID 20397244 DOI: 10.1002/Chem.200903234 |
0.765 |
|
| 2010 |
Truflandier LA, Autschbach J. Probing the solvent shell with 195Pt chemical shifts: density functional theory molecular dynamics study of Pt(II) and Pt(IV) anionic complexes in aqueous solution. Journal of the American Chemical Society. 132: 3472-83. PMID 20166712 DOI: 10.1021/Ja9096863 |
0.369 |
|
| 2010 |
Fan J, Autschbach J, Ziegler T. Electronic structure and circular dichroism of tris(bipyridyl) metal complexes within density functional theory. Inorganic Chemistry. 49: 1355-62. PMID 20092283 DOI: 10.1021/Ic9011586 |
0.554 |
|
| 2010 |
Norel L, Rudolph M, Vanthuyne N, Williams JA, Lescop C, Roussel C, Autschbach J, Crassous J, Réau R. Metallahelicenes: easily accessible helicene derivatives with large and tunable chiroptical properties. Angewandte Chemie (International Ed. in English). 49: 99-102. PMID 19950158 DOI: 10.1002/Anie.200905099 |
0.742 |
|
| 2010 |
Autschbach J, Zheng S, Schurko RW. Analysis of electric field gradient tensors at quadrupolar nuclei in common structural motifs Concepts in Magnetic Resonance Part a: Bridging Education and Research. 36: 84-126. DOI: 10.1002/Cmr.A.20155 |
0.602 |
|
| 2009 |
Kundrat MD, Autschbach J. Modeling of the Chiroptical Response of Chiral Amino Acids in Solution Using Explicit Solvation and Molecular Dynamics. Journal of Chemical Theory and Computation. 5: 1051-60. PMID 26609614 DOI: 10.1021/Ct8005216 |
0.792 |
|
| 2009 |
Autschbach J. Computing chiroptical properties with first-principles theoretical methods: background and illustrative examples. Chirality. 21: E116-52. PMID 20014411 DOI: 10.1002/Chir.20789 |
0.362 |
|
| 2009 |
Hammond JR, Govind N, Kowalski K, Autschbach J, Xantheas SS. Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals. The Journal of Chemical Physics. 131: 214103. PMID 19968333 DOI: 10.1063/1.3263604 |
0.342 |
|
| 2009 |
Autschbach J. Magnitude of finite-nucleus-size effects in relativistic density functional computations of indirect NMR nuclear spin-spin coupling constants. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2274-83. PMID 19670399 DOI: 10.1002/Cphc.200900271 |
0.382 |
|
| 2009 |
Hansen J, Autschbach J, Davies HM. Computational study on the selectivity of donor/acceptor-substituted rhodium carbenoids. The Journal of Organic Chemistry. 74: 6555-63. PMID 19637894 DOI: 10.1021/Jo9009968 |
0.307 |
|
| 2009 |
Autschbach J. Charge-transfer excitations and time-dependent density functional theory: problems and some proposed solutions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 1757-60. PMID 19507206 DOI: 10.1002/Cphc.200900268 |
0.307 |
|
| 2009 |
Devarajan A, Gaenko A, Autschbach J. Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation. The Journal of Chemical Physics. 130: 194102. PMID 19466816 DOI: 10.1063/1.3123765 |
0.434 |
|
| 2009 |
Le Guennic B, Floyd T, Galan BR, Autschbach J, Keister JB. Paramagnetic effects on the NMR spectra of "diamagnetic" ruthenium(bis-phosphine)(bis-semiquinone) complexes. Inorganic Chemistry. 48: 5504-11. PMID 19400557 DOI: 10.1021/Ic802302V |
0.36 |
|
| 2009 |
Ziegler T, Seth M, Krykunov M, Autschbach J, Wang F. On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments. The Journal of Chemical Physics. 130: 154102. PMID 19388731 DOI: 10.1063/1.3114988 |
0.527 |
|
| 2009 |
Rossini AJ, Mills RW, Briscoe GA, Norton EL, Geier SJ, Hung I, Zheng S, Autschbach J, Schurko RW. Solid-state chlorine NMR of group IV transition metal organometallic complexes. Journal of the American Chemical Society. 131: 3317-30. PMID 19256569 DOI: 10.1021/Ja808390A |
0.588 |
|
| 2009 |
Nicu VP, Autschbach J, Baerends EJ. Enhancement of IR and VCD intensities due to charge transfer. Physical Chemistry Chemical Physics : Pccp. 11: 1526-38. PMID 19240930 DOI: 10.1039/B816151H |
0.526 |
|
| 2009 |
Zurek E, Pickard CJ, Autschbach J. A density functional study of the 13C NMR chemical shifts in fluorinated single-walled carbon nanotubes. The Journal of Physical Chemistry. A. 113: 4117-24. PMID 19239235 DOI: 10.1021/Jp810523X |
0.315 |
|
| 2009 |
Graule S, Rudolph M, Vanthuyne N, Autschbach J, Roussel C, Crassous J, Réau R. Metal-bis(helicene) assemblies incorporating pi-conjugated phosphole-azahelicene ligands: impacting chiroptical properties by metal variation. Journal of the American Chemical Society. 131: 3183-5. PMID 19215079 DOI: 10.1021/Ja809396F |
0.757 |
|
| 2009 |
Autschbach J. Erratum: Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques [J. Chem. Phys. 129, 094105 (2008)] The Journal of Chemical Physics. 130: 209901. DOI: 10.1063/1.3131724 |
0.355 |
|
| 2009 |
Autschbach J, Zheng S. Chapter 1 Relativistic Computations of NMR Parameters from First Principles: Theory and Applications Annual Reports On Nmr Spectroscopy. 67: 1-95. DOI: 10.1016/S0066-4103(09)06701-5 |
0.593 |
|
| 2009 |
Ziegler T, Seth M, Krykunov M, Autschbach J, Wang F. Is charge transfer transitions really too difficult for standard density functionals or are they just a problem for time-dependent density functional theory based on a linear response approach Journal of Molecular Structure: Theochem. 914: 106-109. DOI: 10.1016/J.Theochem.2009.04.021 |
0.52 |
|
| 2009 |
Zurek E, Autschbach J. NMR computations for carbon nanotubes from first principles: Present status and future directions International Journal of Quantum Chemistry. 109: 3343-3367. DOI: 10.1002/Qua.22211 |
0.349 |
|
| 2008 |
Kundrat MD, Autschbach J. Ab Initio and Density Functional Theory Modeling of the Chiroptical Response of Glycine and Alanine in Solution Using Explicit Solvation and Molecular Dynamics. Journal of Chemical Theory and Computation. 4: 1902-14. PMID 26620334 DOI: 10.1021/Ct8002767 |
0.79 |
|
| 2008 |
Ziegler T, Seth M, Krykunov M, Autschbach J. A revised electronic Hessian for approximate time-dependent density functional theory. The Journal of Chemical Physics. 129: 184114. PMID 19045393 DOI: 10.1063/1.3009622 |
0.535 |
|
| 2008 |
Seth M, Ziegler T, Autschbach J. Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling. The Journal of Chemical Physics. 129: 104105. PMID 19044906 DOI: 10.1063/1.2976568 |
0.551 |
|
| 2008 |
Fan J, Seth M, Autschbach J, Ziegler T. Circular dichroism of trigonal dihedral chromium(III) complexes: a theoretical study based on open-shell time-dependent density functional theory. Inorganic Chemistry. 47: 11656-68. PMID 19007212 DOI: 10.1021/Ic801229C |
0.543 |
|
| 2008 |
Autschbach J, Zheng S. Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: the role of Pt 5d lone pairs. Magnetic Resonance in Chemistry : Mrc. 46: S45-55. PMID 18855339 DOI: 10.1002/Mrc.2289 |
0.601 |
|
| 2008 |
Boshaala AM, Simpson SJ, Autschbach J, Zheng S. Synthesis and characterization of the trihalophosphine compounds of ruthenium [RuX2(eta(6)-cymene)(PY3)] (X = Cl, Br, Y = F, Cl, Br) and the related PF2(NMe2) and P(NMe2)3 compounds; multinuclear NMR spectroscopy and the X-ray single crystal structures of [RuBr2(eta(6)-cymene)(PF3)], [RuBr2(eta(6)-cymene)(PF2{NMe2})], and [RuI2(eta(6)-cymene)(P{NMe2}3)]. Inorganic Chemistry. 47: 9279-92. PMID 18808107 DOI: 10.1021/Ic800611H |
0.54 |
|
| 2008 |
Seth M, Krykunov M, Ziegler T, Autschbach J. Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms. The Journal of Chemical Physics. 128: 234102. PMID 18570486 DOI: 10.1063/1.2933550 |
0.525 |
|
| 2008 |
Seth M, Krykunov M, Ziegler T, Autschbach J, Banerjee A. Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: calculation of B terms. The Journal of Chemical Physics. 128: 144105. PMID 18412421 DOI: 10.1063/1.2901967 |
0.459 |
|
| 2008 |
Rudolph M, Autschbach J. Fast generation of nonresonant and resonant optical rotatory dispersion curves with the help of circular dichroism calculations and Kramers-Kronig transformations. Chirality. 20: 995-1008. PMID 18335484 DOI: 10.1002/Chir.20547 |
0.77 |
|
| 2008 |
Kundrat MD, Autschbach J. Computational modeling of the optical rotation of amino acids: a new look at an old rule for pH dependence of optical rotation. Journal of the American Chemical Society. 130: 4404-14. PMID 18331032 DOI: 10.1021/Ja078257L |
0.792 |
|
| 2008 |
Mort BC, Autschbach J. A pragmatic recipe for the treatment of hindered rotations in the vibrational averaging of molecular properties. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 159-70. PMID 18175365 DOI: 10.1002/Cphc.200700628 |
0.795 |
|
| 2008 |
Banerjee A, Autschbach J, Chakrabarti A. Time-dependent density-functional-theory calculation of the van der Waals coefficient C6 of alkali-metal atoms Li, Na, K; Alkali-metal dimers Li2, Na2, K2; Sodium clusters Nan; And fullerene C60 Physical Review a - Atomic, Molecular, and Optical Physics. 78. DOI: 10.1103/Physreva.78.032704 |
0.344 |
|
| 2008 |
Alam TM, Clawson JS, Bonhomme F, Thoma SG, Rodriguez MA, Zheng S, Autschbach J. A solid-state NMR, X-ray diffraction, and Ab initio investigation into the structures of novel tantalum oxyfluoride clusters Chemistry of Materials. 20: 2205-2217. DOI: 10.1021/Cm0717763 |
0.576 |
|
| 2007 |
Seth M, Autschbach J, Ziegler T. Calculation of the Term of Magnetic Circular Dichroism. A Time-Dependent Density Functional Theory Approach. Journal of Chemical Theory and Computation. 3: 434-47. PMID 26637026 DOI: 10.1021/Ct600283T |
0.549 |
|
| 2007 |
Baev A, Samoc M, Prasad PN, Krykunov M, Autschbach J. A quantum chemical approach to the design of chiral negative index materials. Optics Express. 15: 5730-41. PMID 19532831 DOI: 10.1364/Oe.15.005730 |
0.311 |
|
| 2007 |
Krykunov M, Seth M, Ziegler T, Autschbach J. Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory. The Journal of Chemical Physics. 127: 244102. PMID 18163665 DOI: 10.1063/1.2806990 |
0.552 |
|
| 2007 |
Ye A, Patchkovskii S, Autschbach J. Static and dynamic second hyperpolarizability calculated by time-dependent density functional cubic response theory with local contribution and natural bond orbital analysis. The Journal of Chemical Physics. 127: 074104. PMID 17718603 DOI: 10.1063/1.2749505 |
0.329 |
|
| 2007 |
Ye A, Patchkovskii S, Autschbach J. Static and dynamic second hyperpolarizability calculated by time-dependent density functional cubic response theory with local contribution and natural bond orbital analysis. The Journal of Chemical Physics. 127: 074104. PMID 17718603 DOI: 10.1063/1.2749505 |
0.329 |
|
| 2007 |
Gerken M, Hazendonk P, Iuga A, Nieboer J, Tramsek M, Goreshnik E, Zemva B, Zheng S, Autschbach J. Solid-state NMR spectroscopic study of coordination compounds of XeF(2) with metal cations and the crystal structure of [Ba(XeF(2))(5)][AsF(6)](2). Inorganic Chemistry. 46: 6069-77. PMID 17585759 DOI: 10.1021/Ic700557M |
0.557 |
|
| 2007 |
Mort BC, Autschbach J. Vibrational corrections to magneto-optical rotation: a computational study. The Journal of Physical Chemistry. A. 111: 5563-71. PMID 17539612 DOI: 10.1021/Jp070448N |
0.815 |
|
| 2007 |
Autschbach J, Seth M, Ziegler T. Development of a sum-over-states density functional theory for both electric and magnetic static response properties. The Journal of Chemical Physics. 126: 174103. PMID 17492853 DOI: 10.1063/1.2735301 |
0.511 |
|
| 2007 |
Zurek E, Pickard CJ, Autschbach J. A density functional study of the 13C NMR chemical shifts in functionalized single-walled carbon nanotubes. Journal of the American Chemical Society. 129: 4430-9. PMID 17371025 DOI: 10.1021/Ja069110H |
0.327 |
|
| 2007 |
Mort BC, Autschbach J. Temperature dependence of the optical rotation in six bicyclic organic molecules calculated by vibrational averaging. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 605-16. PMID 17304606 DOI: 10.1002/Cphc.200600757 |
0.805 |
|
| 2007 |
Krykunov M, Autschbach J. Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory. The Journal of Chemical Physics. 125: 34102. PMID 16863339 DOI: 10.1063/1.2210474 |
0.306 |
|
| 2007 |
Krykunov M, Autschbach J. Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory. The Journal of Chemical Physics. 125: 34102. PMID 16863339 DOI: 10.1063/1.2210474 |
0.306 |
|
| 2007 |
Sterzel M, Autschbach J. Toward an accurate determination of 195Pt chemical shifts by density functional computations: the importance of unspecific solvent effects and the dependence of Pt magnetic shielding constants on structural parameters. Inorganic Chemistry. 45: 3316-24. PMID 16602791 DOI: 10.1021/ic052143y |
0.345 |
|
| 2007 |
Neugebauer J, Jan Baerends E, Nooijen M, Autschbach J. Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane. The Journal of Chemical Physics. 122: 234305. PMID 16008439 DOI: 10.1063/1.1927519 |
0.356 |
|
| 2007 |
Autschbach J. Computation of Optical Rotation using Time–Dependent Density Functional Theory Computing Letters. 3: 131-150. DOI: 10.1163/157404007782913327 |
0.353 |
|
| 2007 |
Zurek E, Autschbach J. Density functional studies of the 13C NMR chemical shifts in single - Walled carbon nanotubes Aip Conference Proceedings. 963: 1425-1428. DOI: 10.1063/1.2836022 |
0.375 |
|
| 2007 |
Zurek E, Autschbach J, Andersen OK. Downfolding and N-ization of basis sets of Slater type orbitals Aip Conference Proceedings. 963: 1421-1424. DOI: 10.1063/1.2836021 |
0.357 |
|
| 2007 |
Autschbach J. Molecular response properties calculated and analyzed using static and time-dependent DFT Aip Conference Proceedings. 963: 138-167. DOI: 10.1063/1.2827000 |
0.301 |
|
| 2007 |
Jensen L, Autschbach J, Krykunov M, Schatz GC. Resonance vibrational Raman optical activity: A time-dependent density functional theory approach Journal of Chemical Physics. 127. DOI: 10.1063/1.2768533 |
0.428 |
|
| 2007 |
Calitree B, Donnelly DJ, Holt JJ, Gannon MK, Nygren CL, Sukumaran DK, Autschbach J, Detty MR. Tellurium analogues of rosamine and rhodamine dyes: Synthesis, structure, 125Te NMR, and heteroatom contributions to excitation energies Organometallics. 26: 6248-6257. DOI: 10.1021/Om700846M |
0.43 |
|
| 2007 |
Autschbach J, Kantola AM, Jokisaari J. NMR measurements and density functional calculations of the 199Hg- 13C spin-spin coupling tensor in methylmercury halides Journal of Physical Chemistry A. 111: 5343-5348. DOI: 10.1021/Jp0713817 |
0.389 |
|
| 2007 |
Autschbach J, Sterzel M. Molecular dynamics computational study of the 199Hg- 199Hg NMR spin-spin coupling constants of [Hg-Hg-Hg]2+ in SO2 solution Journal of the American Chemical Society. 129: 11093-11099. DOI: 10.1021/Ja073166+ |
0.4 |
|
| 2007 |
Autschbach J, Le Guennic B. Analyzing and interpreting NMR spin-spin coupling constants using molecular orbital calculations Journal of Chemical Education. 84: 156-171. DOI: 10.1021/Ed084P156 |
0.388 |
|
| 2007 |
Autschbach J. Density functional theory applied to calculating optical and spectroscopic properties of metal complexes: NMR and optical activity Coordination Chemistry Reviews. 251: 1796-1821. DOI: 10.1016/J.Ccr.2007.02.012 |
0.469 |
|
| 2007 |
Bagno A, Bonchio M, Autschbach J. Computational Modeling of Polyoxotungstates by Relativistic DFT Calculations of183W NMR Chemical Shifts. Cheminform. 38. DOI: 10.1002/Chem.200600488 |
0.414 |
|
| 2006 |
Krykunov M, Kundrat MD, Autschbach J. Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory. The Journal of Chemical Physics. 125: 194110. PMID 17129092 DOI: 10.1063/1.2363372 |
0.813 |
|
| 2006 |
Kundrat MD, Autschbach J. Time dependent density functional theory modeling of specific rotation and optical rotatory dispersion of the aromatic amino acids in solution. The Journal of Physical Chemistry. A. 110: 12908-17. PMID 17125308 DOI: 10.1021/Jp064636+ |
0.804 |
|
| 2006 |
Zurek E, Pickard CJ, Walczak B, Autschbach J. Density functional study of the 13C NMR chemical shifts in small-to-medium-diameter infinite single-walled carbon nanotubes. The Journal of Physical Chemistry. A. 110: 11995-2004. PMID 17064188 DOI: 10.1021/Jp064540F |
0.385 |
|
| 2006 |
Mort BC, Autschbach J. Temperature dependence of the optical rotation of fenchone calculated by vibrational averaging. The Journal of Physical Chemistry. A. 110: 11381-3. PMID 17020244 DOI: 10.1021/Jp064877H |
0.799 |
|
| 2006 |
Autschbach J, Zheng S. Density functional computations of 99Ru chemical shifts: relativistic effects, influence of the density functional, and study of solvent effects on fac-[Ru(CO)3I3]-. Magnetic Resonance in Chemistry : Mrc. 44: 989-1007. PMID 16972308 DOI: 10.1002/Mrc.1885 |
0.629 |
|
| 2006 |
Mort BC, Autschbach J. Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging. Journal of the American Chemical Society. 128: 10060-72. PMID 16881634 DOI: 10.1021/Ja0586236 |
0.808 |
|
| 2006 |
Chen W, Liu F, Matsumoto K, Autschbach J, Le Guennic B, Ziegler T, Maliarik M, Glaser J. Spectral and structural characterization of amidate-bridged platinum-thallium complexes with strong metal-metal bonds. Inorganic Chemistry. 45: 4526-36. PMID 16711703 DOI: 10.1021/Ic051678O |
0.538 |
|
| 2006 |
Kundrat MD, Autschbach J. Time dependent density functional theory modeling of chiroptical properties of small amino acids in solution. The Journal of Physical Chemistry. A. 110: 4115-23. PMID 16539437 DOI: 10.1021/Jp056694L |
0.811 |
|
| 2006 |
Autschbach J, Jensen L, Schatz GC, Tse YC, Krykunov M. Time-dependent density functional calculations of optical rotatory dispersion including resonance wavelengths as a potentially useful tool for determining absolute configurations of chiral molecules. The Journal of Physical Chemistry. A. 110: 2461-73. PMID 16480306 DOI: 10.1021/Jp054847Z |
0.445 |
|
| 2006 |
Sterzel M, Autschbach J. Toward an accurate determination of 195Pt chemical shifts by density functional computations: The importance of unspecific solvent effects and the dependence of Pt magnetic shielding constants on structural parameters Inorganic Chemistry. 45: 3316-3324. DOI: 10.1021/Ic052143Y |
0.457 |
|
| 2006 |
Jensen L, Swart M, Van Duijnen PTH, Autschbach J. Circular dichroism spectrum of [Co(en)3]3+ in water: A discrete solvent reaction field study International Journal of Quantum Chemistry. 106: 2479-2488. DOI: 10.1002/Qua.21043 |
0.364 |
|
| 2006 |
Gracia J, Poblet JM, Fernández JA, Autschbach J, Kazansky LP. DFT calculations of the 183W NMR chemical shifts in reduced polyoxotungstates European Journal of Inorganic Chemistry. 1149-1154. DOI: 10.1002/Ejic.200500833 |
0.404 |
|
| 2006 |
Gracia J, Poblet JM, Autschbach J, Kazansky LP. Density-functional calculation of the 183W and 17O NMR chemical shifts for large polyoxotungstates European Journal of Inorganic Chemistry. 1139-1148. DOI: 10.1002/Ejic.200500832 |
0.308 |
|
| 2005 |
Mort BC, Autschbach J. Magnitude of zero-point vibrational corrections to optical rotation in rigid organic molecules: a time-dependent density functional study. The Journal of Physical Chemistry. A. 109: 8617-23. PMID 16834261 DOI: 10.1021/Jp051685Y |
0.81 |
|
| 2005 |
Guennic BL, Hieringer W, Görling A, Autschbach J. Density functional calculation of the electronic circular dichroism spectra of the transition metal complexes [M(phen) 3] 2+ (M = Fe, Ru, Os) Journal of Physical Chemistry A. 109: 4836-4846. PMID 16833828 DOI: 10.1021/Jp0444363 |
0.402 |
|
| 2005 |
Krykunov M, Autschbach J. Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory Journal of Chemical Physics. 123. PMID 16392547 DOI: 10.1063/1.2032428 |
0.4 |
|
| 2005 |
Jensen L, Zhao LL, Autschbach J, Schatz GC. Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives. The Journal of Chemical Physics. 123: 174110. PMID 16375520 DOI: 10.1063/1.2046670 |
0.39 |
|
| 2005 |
Ziegler T, Autschbach J. Theoretical methods of potential use for studies of inorganic reaction mechanisms. Chemical Reviews. 105: 2695-722. PMID 15941226 DOI: 10.1021/Cr0307188 |
0.417 |
|
| 2005 |
Seth M, Ziegler T, Autschbach J. Ab initio calculation of the C/D ratio of magnetic circular dichroism. The Journal of Chemical Physics. 122: 094112. PMID 15836117 DOI: 10.1063/1.1856453 |
0.525 |
|
| 2005 |
Krykunov M, Banerjee A, Ziegler T, Autschbach J. Calculation of Verdet constants with time-dependent density functional theory: implementation and results for small molecules. The Journal of Chemical Physics. 122: 074105. PMID 15743219 DOI: 10.1063/1.1850919 |
0.559 |
|
| 2005 |
Jorge FE, Autschbach J, Ziegler T. On the origin of optical activity in tris-diamine complexes of Co(III) and Rh(III): a simple model based on time-dependent density function theory. Journal of the American Chemical Society. 127: 975-85. PMID 15656636 DOI: 10.1021/Ja047670F |
0.511 |
|
| 2005 |
Jensen L, Autschbach J, Schatz GC. Finite lifetime effects on the polarizability within time-dependent density-functional theory Journal of Chemical Physics. 122. DOI: 10.1063/1.1929740 |
0.404 |
|
| 2005 |
Guennic BL, Patchkovskii S, Autschbach J. Density functional study of H-D coupling constants in heavy metal dihydrogen and dihydride complexes: The role of geometry, spin-orbit coupling, and gradient corrections in the exchange-correlation kernel Journal of Chemical Theory and Computation. 1: 601-611. DOI: 10.1021/Ct050042J |
0.436 |
|
| 2005 |
Banerjee A, Autschbach J, Ziegler T. A Gauge-origin independent expression for the Verdet constant within the time-dependent density functional theory International Journal of Quantum Chemistry. 101: 572-578. DOI: 10.1002/Qua.20313 |
0.54 |
|
| 2005 |
Le Guennic B, Neugebauer J, Reiher M, Autschbach J. The "invisible" 13C NMR chemical shift of the central carbon atom in [(Ph3PAu)6C]2+: A theoretical investigation Chemistry - a European Journal. 11: 1677-1686. DOI: 10.1002/Chem.200400317 |
0.353 |
|
| 2004 |
Zurek E, Autschbach J. Density functional calculations of the 13C NMR chemical shifts in (9,0) single-walled carbon nanotubes. Journal of the American Chemical Society. 126: 13079-88. PMID 15469306 DOI: 10.1021/Ja047941M |
0.341 |
|
| 2004 |
Seth M, Ziegler T, Banerjee A, Autschbach J, Van Gisbergen SJ, Baerends EJ. Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation. The Journal of Chemical Physics. 120: 10942-54. PMID 15268124 DOI: 10.1063/1.1747828 |
0.647 |
|
| 2004 |
Autschbach J, Hess BA, Johansson MP, Neugebauer J, Patzschke M, Pyykkö P, Reiher M, Sundholm D. Properties of WAu12 Physical Chemistry Chemical Physics. 6: 11-22. DOI: 10.1039/B310395A |
0.303 |
|
| 2004 |
Autschbach J. The accuracy of hyperfine integrals in relativistic NMR computations based on the zeroth-order regular approximation Theoretical Chemistry Accounts. 112: 52-57. DOI: 10.1007/S00214-003-0561-0 |
0.392 |
|
| 2004 |
Le Guennic B, Matsumoto K, Autschbach J. NMR properties of platinum-thallium bonded complexes: Analysis of relativistic density functional theory results Magnetic Resonance in Chemistry. 42. DOI: 10.1002/Mrc.1450 |
0.395 |
|
| 2004 |
Autschbach J, Le Guennic B. Solvent effects on 195Pt and 205Tl NMR chemical shifts of the complexes [(NC)5Pt-Tl(CN)n]n- (n=0-3), and [(NC)5Pt-Tl-Pt(CN)5]3- studied by relativistic density functional theory Chemistry - a European Journal. 10: 2581-2589. DOI: 10.1002/Chem.200305513 |
0.415 |
|
| 2003 |
Jorge FE, Autschbach J, Ziegler T. On the origin of the optical activity in the d-d transition region of tris-bidentate Co(III) and Rh(III) complexes. Inorganic Chemistry. 42: 8902-10. PMID 14686873 DOI: 10.1021/Ic034997T |
0.507 |
|
| 2003 |
Autschbach J, Jorge FE, Ziegler T. Density functional calculations on electronic circular dichroism spectra of chiral transition metal complexes. Inorganic Chemistry. 42: 2867-77. PMID 12716178 DOI: 10.1021/Ic020580W |
0.563 |
|
| 2003 |
Autschbach J, Igna CD, Ziegler T. A theoretical study of the large Hg-Hg spin-spin coupling constants in Hg(2)(2+), Hg(3)(2+), and Hg(2)(2+)-crown ether complexes. Journal of the American Chemical Society. 125: 4937-42. PMID 12696913 DOI: 10.1021/Ja028721G |
0.515 |
|
| 2003 |
Autschbach J, Igna CD, Ziegler T. Theoretical investigation of the apparently irregular behavior of pt-pt nuclear spin-spin coupling constants. Journal of the American Chemical Society. 125: 1028-32. PMID 12537502 DOI: 10.1021/Ja027931Q |
0.49 |
|
| 2003 |
Jokisaari J, Autschbach J. 13C-77Se and 77Se-77Se spin-spin coupling tensors in carbon diselenide: NMR experiments and ZORA DFT calculations Physical Chemistry Chemical Physics. 5: 4551-4555. DOI: 10.1039/B305442J |
0.388 |
|
| 2003 |
Autschbach J, Zurek E. Relativistic density-functional computations of the chemical shift of 129Xe in XeΓ60 Journal of Physical Chemistry A. 107: 4967-4972. DOI: 10.1021/Jp0346559 |
0.43 |
|
| 2003 |
Autschbach J, Le Guennic B. A Theoretical Study of the NMR Spin-Spin Coupling Constants of the Complexes [(NC)5Pt-Tl(CN)n]n- (n = 0-3) and [(NC)5Pt-Tl-Pt(CN)5]3-: A Lesson on Environmental Effects Journal of the American Chemical Society. 125: 13585-13593. DOI: 10.1021/Ja0368047 |
0.367 |
|
| 2003 |
Autschbach J, Ziegler T. Double perturbation theory: A powerful tool in computational coordination chemistry Coordination Chemistry Reviews. 238: 83-126. DOI: 10.1016/S0010-8545(02)00287-4 |
0.541 |
|
| 2002 |
Bryce DL, Wasylishen RE, Autschbach J, Ziegler T. Periodic trends in indirect nuclear spin-spin coupling tensors: relativistic density functional calculations for interhalogen diatomics. Journal of the American Chemical Society. 124: 4894-900. PMID 11971740 DOI: 10.1021/Ja012596B |
0.569 |
|
| 2002 |
Autschbach J, Patchkovskii S, Ziegler T, Van Gisbergen SJA, Baerends EJ. Chiroptical properties from time-dependent density functional theory. II: Optical rotations of small to medium sized organic molecules Journal of Chemical Physics. 117: 581-592. DOI: 10.1063/1.1477925 |
0.654 |
|
| 2002 |
Autschbach J, Ziegler T, Van Gisbergen SJA, Baerends EJ. Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules Journal of Chemical Physics. 116: 6930-6940. DOI: 10.1063/1.1436466 |
0.663 |
|
| 2002 |
Autschbach J, Ziegler T. Calculating molecular electric and magnetic properties from time-dependent density functional response theory Journal of Chemical Physics. 116: 891-896. DOI: 10.1063/1.1420401 |
0.545 |
|
| 2002 |
Jokisaari J, Järvinen S, Autschbach J, Ziegler T. 199Hg shielding tensor in methylmercury halides: NMR experiments and ZORA DFT calculations Journal of Physical Chemistry A. 106: 9313-9318. DOI: 10.1021/Jp025797Q |
0.546 |
|
| 2002 |
Autschbach J, Siekierski S, Seth M, Schwerdtfeger P, Schwarz WHE. Dependence of relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements Journal of Computational Chemistry. 23: 804-813. DOI: 10.1002/Jcc.10060 |
0.333 |
|
| 2001 |
Autschbach J, Ziegler T. A theoretical investigation of the remarkable nuclear spin-spin coupling pattern in [(NC)(5)Pt-Tl(CN)](-). Journal of the American Chemical Society. 123: 5320-4. PMID 11457395 DOI: 10.1021/Ja003866D |
0.512 |
|
| 2001 |
Autschbach J, Ziegler T. Solvent effects on heavy atom nuclear spin-spin coupling constants: a theoretical study of Hg-C and Pt-P couplings. Journal of the American Chemical Society. 123: 3341-9. PMID 11457070 DOI: 10.1021/Ja003481V |
0.561 |
|
| 2001 |
Patchkovskii S, Autschbach J, Ziegler T. Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory Journal of Chemical Physics. 115: 26-42. DOI: 10.1063/1.1370527 |
0.522 |
|
| 2000 |
Autschbach J, Ziegler T. Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds Journal of Chemical Physics. 113: 936-947. DOI: 10.1063/1.481874 |
0.522 |
|
| 2000 |
Autschbach J, Ziegler T. Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. II. Spin-orbit coupling effects and anisotropies Journal of Chemical Physics. 113: 9410-9418. DOI: 10.1063/1.1321310 |
0.518 |
|
| 2000 |
Autschbach J, Schwarz WHE. Relativistic electron densities in the four-component Dirac representation and in the two-component picture Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 104: 82-88. DOI: 10.1007/S002149900108 |
0.332 |
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