Jochen Autschbach, PhD - Publications

Affiliations: 
Chemistry State University of New York, Buffalo, Buffalo, NY, United States 
Website:
http://chemistry.buffalo.edu/people/autschbach/

240 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  0.44
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  0.84
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  0.84
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  0.84
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  0.84
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  0.84
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  0.84
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  0.4
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  0.84
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  0.84
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  0.4
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  0.84
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  0.84
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  1
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  1
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  1
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  1
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  1
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  1
2016 Isla H, Srebro-Hooper M, Jean M, Vanthuyne N, Roisnel T, Lunkley JL, Muller G, Williams JA, Autschbach J, Crassous J. Conformational changes and chiroptical switching of enantiopure bis-helicenic terpyridine upon Zn(2+) binding. Chemical Communications (Cambridge, England). PMID 27054507 DOI: 10.1039/c6cc01748g  1
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  1
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  1
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  1
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  1
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  1
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 - a European Journal. DOI: 10.1002/chem.201504174  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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: 538-549. DOI: 10.1021/ct500988h  1
2015 Gendron F, Sharkas K, Autschbach J. Calculating NMR chemical shifts for paramagnetic metal complexes from first-principles Journal of Physical Chemistry Letters. 6: 2183-2188. DOI: 10.1021/acs.jpclett.5b00932  1
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  1
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 - a European Journal. 21: 17100-17115. DOI: 10.1002/chem.201502237  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2013 Rodríguez JI, Baltazar-Méndez MI, Autschbach J, Castillo-Alvarado FL. Molecular (global) and atom-in-cluster (local) polarizabilities of medium-size gold nanoclusters: Isomer structure effects European Physical Journal D. 67. DOI: 10.1140/epjd/e2013-30570-3  1
2013 Rezsnyak CE, Autschbach J, Atwood JD, Moncho S. Reactions of gold(III) complexes with alkenes in aqueous media: Generation of bis-(β-hydroxyalkyl)gold(III) complexes Journal of Coordination Chemistry. 66: 1153-1165. DOI: 10.1080/00958972.2013.773428  1
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  1
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  1
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  1
2013 Autschbach J. Calculating Electronic Optical Activity of Coordination Compounds Comprehensive Inorganic Chemistry Ii (Second Edition): From Elements to Applications. 9: 407-426. DOI: 10.1016/B978-0-08-097774-4.00917-7  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2012 Li Z, Boyarskikh V, Hansen JH, Autschbach J, Musaev DG, Davies HM. Scope and mechanistic analysis of the enantioselective synthesis of allenes by rhodium-catalyzed tandem ylide formation/[2,3]-sigmatropic rearrangement between donor/acceptor carbenoids and propargylic alcohols. Journal of the American Chemical Society. 134: 15497-504. PMID 22924394 DOI: 10.1021/ja3061529  1
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  1
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  1
2012 Autschbach J. Perspective: relativistic effects. The Journal of Chemical Physics. 136: 150902. PMID 22519307 DOI: 10.1063/1.3702628  1
2012 Autschbach J. Orbitals: Some fiction and some facts Journal of Chemical Education. 89: 1032-1040. DOI: 10.1021/ed200673w  1
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  1
2012 Autschbach J. AB Initio Electronic Circular Dichroism and Optical Rotatory Dispersion: From Organic Molecules to Transition Metal Complexes Comprehensive Chiroptical Spectroscopy. 1: 593-642. DOI: 10.1002/9781118120187.ch21  1
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  1
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  1
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  1
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  0.44
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  1
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  1
2011 Rodríguez JI, Autschbach J, Castillo-Alvarado FL, Baltazar-Méndez MI. Size evolution study of "molecular" and "atom-in-cluster" polarizabilities of medium-size gold clusters. The Journal of Chemical Physics. 135: 034109. PMID 21786989 DOI: 10.1063/1.3607989  1
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  1
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  1
2011 Hansen JH, Parr BT, Pelphrey P, Jin Q, Autschbach J, Davies HM. Rhodium(II)-catalyzed cross-coupling of diazo compounds. Angewandte Chemie (International Ed. in English). 50: 2544-8. PMID 21370334 DOI: 10.1002/anie.201004923  1
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  0.44
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2011 Hansen JH, Gregg TM, Ovalles SR, Lian Y, Autschbach J, Davies HML. On the mechanism and selectivity of the combined C-H activation/Cope rearrangement Journal of the American Chemical Society. 133: 5076-5085. DOI: 10.1021/ja111408v  1
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  1
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  1
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  1
2011 Zurek E, Autschbach J. Density functional calculations of NMR chemical shifts in carbon nanotubes Rsc Theoretical and Computational Chemistry Series. 279-306.  1
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  1
2010 Briones JF, Hansen J, Hardcastle KI, Autschbach J, Davies HM. Highly enantioselective Rh2(S-DOSP)4-catalyzed cyclopropenation of alkynes with styryldiazoacetates. Journal of the American Chemical Society. 132: 17211-5. PMID 21080670 DOI: 10.1021/ja106509b  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.44
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  1
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  1
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  0.44
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  1
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  1
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  1
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  1
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  1
2009 Hansen J, Li B, Dikarev E, Autschbach J, Davies HM. Combined experimental and computational studies of heterobimetallic Bi-Rh paddlewheel carboxylates as catalysts for metal carbenoid transformations. The Journal of Organic Chemistry. 74: 6564-71. PMID 19637895 DOI: 10.1021/jo900998s  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2009 Sutrisno A, Lo AYH, Tang JA, Dutton JL, Farrar GJ, Ragogna PJ, Zheng S, Autschbach J, Schurko RW. Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se-N heterocycles Canadian Journal of Chemistry. 87: 1546-1564. DOI: 10.1139/V09-100  1
2009 Bryce DL, Autschbach J. Relativistic hybrid density functional calculations of indirect nuclear spin-spin coupling tensors - Comparison with experiment for diatomic alkali metal halides1,2 Canadian Journal of Chemistry. 87: 927-941. DOI: 10.1139/V09-040  1
2009 Kumar S, Helt JCP, Autschbach J, Detty MR. A New Reaction for Organoselenium Compounds: Alkyl Transfer from Diorganoselenium(IV) Dibromides to Alkenoic Acids To Give γ- and δ-Lactones Organometallics. 28: 3426-3436. DOI: 10.1021/om900134p  1
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  1
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  1
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  1
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  1
2008 Zurek E, Autschbach J, Malinowski N, Enders A, Kern K. Experimental and theoretical investigations of the thermodynamic stability of Ba-c(60) and K-C(60) compound clusters. Acs Nano. 2: 1000-14. PMID 19206498 DOI: 10.1021/nn800022d  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2008 Autschbach J. Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques Journal of Chemical Physics. 129. DOI: 10.1063/1.2969100  1
2008 Autschbach J. Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals Journal of Chemical Physics. 128. DOI: 10.1063/1.2905235  1
2008 Zure E, Pickard CJ, Autschbach J. Density functional study of the13C NMR chemical shifts in single-walled carbon nanotubes with stone-wales defects Journal of Physical Chemistry C. 112: 11744-11750. DOI: 10.1021/jp803180v  1
2008 Zurek E, Pickard CJ, Autschbach J. Determining the diameter of functionalized single-walled carbon nanotubes with13C NMR: A theoretical study Journal of Physical Chemistry C. 112: 9267-9271. DOI: 10.1021/jp800873c  1
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  1
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  1
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  1
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  1
2007 Nikolai J, Loe Ø, Dominiak PM, Gerlitz OO, Autschbach J, Davies HM. Mechanistic studies of UV assisted [4 + 2] cycloadditions in synthetic efforts toward vibsanin E. Journal of the American Chemical Society. 129: 10763-72. PMID 17691775 DOI: 10.1021/ja072090e  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2007 Autschbach J. Analyzing molecular properties calculated with two-component relativistic methods using spin-free natural bond orbitals: NMR spin-spin coupling constants Journal of Chemical Physics. 127. DOI: 10.1063/1.2768363  1
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 Journal of Chemical Physics. 127. DOI: 10.1063/1.2749505  1
2007 Krykunov M, Autschbach J. Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory Journal of Chemical Physics. 126. DOI: 10.1063/1.2423007  1
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  1
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  1
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+  1
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  1
2007 Autschbach J. Why the particle-in-a-box model works well for cyanine dyes but not for conjugated polyenes Journal of Chemical Education. 84: 1840-1845.  1
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.  1
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  1
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+  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2006 Enders A, Malinowski N, Ievlev D, Zurek E, Autschbach J, Kern K. Magic alkali-fullerene compound clusters of extreme thermal stability Journal of Chemical Physics. 125. DOI: 10.1063/1.2400027  1
2006 Ye A, Autschbach J. Study of static and dynamic first hyperpolarizabilities using time-dependent density functional quadratic response theory with local contribution and natural bond orbital analysis Journal of Chemical Physics. 125. DOI: 10.1063/1.2388266  1
2006 Krykunov M, Autschbach J. Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory Journal of Chemical Physics. 125. DOI: 10.1063/1.2210474  1
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  1
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  1
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  1
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  1
2006 Bagno A, Bonchio M, Autschbach J. Computational modeling of polyoxotungstates by relativistic DFT calculations of183W NMR chemical shifts Chemistry - a European Journal. 12: 8460-8471. DOI: 10.1002/chem.200600488  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2005 Neugebauer J, Jan Baerends E, Nooijen M, Autschbach J. Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane Journal of Chemical Physics. 122. DOI: 10.1063/1.1927519  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.92
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  1
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  0.92
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  1
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  1
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  1
2000 Autschbach J, Schwarz WHE. Where do the forces in molecules come from? A density functional study of N2 and HCl Journal of Physical Chemistry A. 104: 6039-6046.  0.92
2000 Autschbach J, Schwarz WHE. Relativistic electron densities in the four-component Dirac representation and in the two-component picture: Hydrogen-like systems Theoretical Chemistry Accounts. 104: 82-88.  1
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