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Title: TURBOMOLE: Today and Tomorrow

Journal Article · · Journal of Chemical Theory and Computation
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [4];  [1]; ORCiD logo [3]; ORCiD logo [5]; ORCiD logo [5];  [6];  [7]; ORCiD logo [8]; ORCiD logo [9]; ORCiD logo [7]; ORCiD logo [10];  [2]; ORCiD logo [10];  [9]; ORCiD logo [9]; ORCiD logo [11]; ORCiD logo [12] more »; ORCiD logo [10];  [13]; ORCiD logo [9]; ORCiD logo [9]; ORCiD logo [9]; ORCiD logo [14]; ORCiD logo [13]; ORCiD logo [13]; ORCiD logo [15];  [16]; ORCiD logo [14];  [7]; ORCiD logo [9]; ORCiD logo [17]; ORCiD logo [9]; ORCiD logo [16]; ORCiD logo [13]; ORCiD logo [18]; ORCiD logo [1] « less
  1. Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Str. 4, 35032 Marburg, Germany
  2. Institute of Theoretical Solid State Physics, Karlsruhe Institute of Technology (KIT), Wolfgang-Gaede-Str. 1, 76131 Karlsruhe, Germany
  3. DTU Chemistry, Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark
  4. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States
  5. Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, Campus Unisalento, 73100 Lecce, Italy, Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, 73010 Arnesano, Italy
  6. DTU Chemistry, Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel
  7. Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Technische Universität Berlin, Straße des 17 Juni 135, 10623, Berlin, Germany
  8. Institute of Inorganic Chemistry, Karlsruhe Institute of Technology (KIT), Engesserstr. 15, 76131 Karlsruhe, Germany
  9. Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, United States
  10. Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany
  11. Department of Chemistry, Case Western Reserve University, 10900 Euclid Ave, Cleveland, Ohio 44106 United States
  12. Institute of Physics, University of Augsburg, Universitätsstr. 1, 86159 Augsburg, Germany
  13. Otto-Schott-Institut für Materialforschung, Friedrich-Schiller-Universität Jena, Löbdergraben 32, 07743 Jena, Germany
  14. Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400005, India
  15. Department of Chemistry and Biochemistry, California State University, Long Beach, 1250 Bellflower Boulevard, Long Beach, California 90840-9507, United States
  16. Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany
  17. Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen Germany
  18. Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom
+ Show Author Affiliations

Not Available

Research Organization:
University of California, Irvine, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0018352
OSTI ID:
1987725
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 20 Vol. 19; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Exploring Functional Photonic Devices made from a Chiral Metal–Organic Framework Material by a Multiscale Computational Method journal April 2023
A Multi‐Scale Approach for Modeling the Optical Response of Molecular Materials Inside Cavities journal April 2022
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Resonance Effect in Brunel Harmonic Generation in Thin Film Organic Semiconductors journal May 2023
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Quantum Tunneling of Magnetization in Lanthanide Single-Molecule Magnets: Bis(phthalocyaninato)terbium and Bis(phthalocyaninato)dysprosium Anions journal May 2005
Unexpected Structures of Aluminum Oxide Clusters in the Gas Phase journal April 2007
Isolation of a Perfectly Linear Uranium(II) Metallocene journal February 2020
Highly Soluble Supertetrahedra upon Selective Partial Butylation of Chalcogenido Metalate Clusters in Ionic Liquids journal June 2021
Quantum Interference in Mixed‐Valence Complexes: Tuning Electronic Coupling Through Substituent Effects journal October 2022
Synthesis, Structure, and Magnetism of Tris(amide) [Ln{N(SiMe 3 ) 2 } 3 ] 1− Complexes of the Non-traditional +2 Lanthanide Ions journal May 2018
Low‐Valent Group 14 Phosphinidenide Complexes [({SIDipp}P) 2 M] Exhibit P–M pπ–pπ Interaction (M=Ge, Sn, Pb) journal December 2019
Synthesis of New Donor‐Substituted Biphenyls: Pre‐ligands for Highly Luminescent (C^C^D) Gold(III) Pincer Complexes journal November 2020
Fully Tin‐Coated Coinage Metal Ions: A Pincer‐Type Bis‐stannylene Ligand for Exclusive Tetrahedral Complexation journal February 2023
Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock journal May 2019
A Look at Real‐World Transition‐Metal Thermochemistry and Kinetics with Local Hybrid Functionals journal July 2022
Hartree–Fock exchange fitting basis sets for H to Rn journal January 2007
TmoleX-A graphical user interface for TURBOMOLE journal January 2010
Shared-memory parallelization of the TURBOMOLE programs AOFORCE, ESCF, and EGRAD: How to quickly parallelize legacy code journal November 2010
Effect of the damping function in dispersion corrected density functional theory journal March 2011
The MP2-F12 method in the TURBOMOLE program package journal May 2011
Seminumerical calculation of the Hartree-Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals journal January 2012
Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations journal October 2012
Coupled-cluster frozen-density embedding using resolution of the identity methods journal July 2014
Low-memory iterative density fitting journal June 2015
Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients journal August 2016
Implementation of the Bethe−Salpeter equation in the TURBOMOLE program journal December 2016
Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor journal July 2019
Real‐time time‐dependent density functional theory using density fitting and the continuous fast multipole method journal September 2020
Improvements on the direct SCF method: Improved Direct SCF Method journal January 1989
Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program journal August 1993
Parallel direct SCF and gradient program for workstation clusters journal October 1993
Karplus-type dihedral angle dependence for the coupling constants3J(119SnCC119Sn) and3J(119SnCC29Si) journal May 1995
Perspective: Coupled cluster theory for atoms and molecules in strong magnetic fields journal April 2017
Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory journal May 2018
A ?Level-Shifting? method for converging closed shell Hartree-Fock wave functions journal July 1973
Ab initio calculation of magnetic circular dichroism journal January 2012
Turbomole
  • Furche, Filipp; Ahlrichs, Reinhart; Hättig, Christof
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 2 https://doi.org/10.1002/wcms.1162
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Double-hybrid density functionals: Double-hybrid density functionals journal July 2014
Calculations of magnetically induced current densities: theory and applications: Calculations of magnetically induced current densities
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Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond
  • Maier, Toni M.; Arbuznikov, Alexei V.; Kaupp, Martin
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 9, Issue 1 https://doi.org/10.1002/wcms.1378
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Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms: Møller-Plesset perturbation theory journal May 2011
Solving the Eliashberg equations by means ofN-point Pad� approximants journal November 1977
Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters journal January 1992
Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements journal March 2006
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y–Cd journal October 2006
Modeling magnetic circular dichroism within the polarizable embedding approach journal March 2018
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
  • Eichkorn, Karin; Weigend, Florian; Treutler, Oliver
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050244
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RI-MP2: first derivatives and global consistency journal October 1997
Magnetars: Properties, Origin and Evolution journal March 2015
Magnetic White Dwarfs journal May 2015
Fluorescence from the second excited singlets of pyrene and 3,4-benzpyrene journal October 1969
Convergence acceleration of iterative sequences. the case of scf iteration journal July 1980
Electronic structure calculations on workstation computers: The program system turbomole journal October 1989
Correlated frequency-dependent polarizabilities and dispersion coefficients in the time-dependent second-order Møller-Plesset approximation journal February 1995
Auxiliary basis sets to approximate Coulomb potentials journal June 1995
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory journal July 1996
A direct implementation of the GIAO-MBPT(2) method for calculating NMR chemical shifts. Application to the naphthalenium and anthracenium ions journal October 1996
An improved method for density functional calculations of the frequency-dependent optical rotation journal July 2002
An efficient implementation of second analytical derivatives for density functional methods journal August 2002
Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions journal January 1997
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency journal September 1998
Semiempirical MO and voltammetric estimation of ionization potentials of organic pigments. Comparison to gas phase ultraviolet photoelectron spectroscopy journal April 2001
Magnetic fields in isolated and interacting white dwarfs journal September 2020
Quartic scaling analytical gradients of scaled opposite-spin CC2 journal June 2012
On-the-fly ab initio three thawed Gaussians approximation: A semiclassical approach to Herzberg-Teller spectra journal November 2018
A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules journal July 2014
Nuclear second analytical derivative calculations using auxiliary basis set expansions journal January 2004
Nuclear magnetic resonance shielding tensors calculated with kinetic energy density-dependent exchange-correlation functionals journal June 2004
The Magnus expansion and some of its applications journal January 2009
Segmented contraction scheme for small-core actinide pseudopotential basis sets journal March 2004
Projection-Based Wavefunction-in-DFT Embedding journal April 2019
Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer journal March 2022
Reduction of Rare-Earth Metal Complexes Induced by γ Irradiation journal October 2022
Theoretical Study of Divalent Bis(Pentaisopropylcyclopentadienyl) Actinocenes journal November 2019
Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene journal March 2020
A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left–Right Correlation journal July 2020
Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra journal July 2020
Segmented Contracted Error-Consistent Basis Sets of Quadruple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations journal August 2020
Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations journal February 2021
NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework journal June 2021
Assessing the Accuracy of Local Hybrid Density Functional Approximations for Molecular Response Properties journal April 2021
Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches journal August 2021
Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations journal February 2022
Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods journal November 2021
Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei journal December 2021
NMR Coupling Constants Based on the Bethe–Salpeter Equation in the GW Approximation journal January 2022
Hyperfine Coupling Constants in Local Exact Two-Component Theory journal December 2021
Quasi-Relativistic Calculation of EPR g Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance journal March 2022
Gradient Expansions for the Large-Coupling Strength Limit of the Møller–Plesset Adiabatic Connection journal February 2022
Applicability of the Thawed Gaussian Wavepacket Dynamics to the Calculation of Vibronic Spectra of Molecules with Double-Well Potential Energy Surfaces journal April 2022
Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four journal May 2022
Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields journal May 2022
Self-Consistent Implementation of Kohn–Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit journal September 2022
Efficient Implementation of Density Functional Theory Based Embedding for Molecular and Periodic Systems Using Gaussian Basis Functions journal October 2022
Modeling Nonresonant X-ray Emission of Second- and Third-Period Elements without Core-Hole Reference States and Empirical Parameters journal November 2022
Full Implementation, Optimization, and Evaluation of a Range-Separated Local Hybrid Functional with Wide Accuracy for Ground and Excited States journal January 2023
Local Hybrid Functional Applicable to Weakly and Strongly Correlated Systems journal September 2022
Reducing Exact Two-Component Theory for NMR Couplings to a One-Component Approach: Efficiency and Accuracy journal March 2023
Practical Post-Kohn–Sham Methods for Time-Reversal Symmetry Breaking References journal May 2023
Accurate Ionization Potentials, Electron Affinities, and Band Gaps from the ωLH22t Range-Separated Local Hybrid Functional: No Tuning Required journal May 2023
Gauge-Invariant Excited-State Linear and Quadratic Response Properties within the Meta-Generalized Gradient Approximation journal July 2023
Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods journal June 2015
Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations journal July 2015
Efficient Semi-numerical Implementation of Global and Local Hybrid Functionals for Time-Dependent Density Functional Theory journal August 2015
Density Functional Model for Nondynamic and Strong Correlation journal December 2015
Quasi-Particle Self-Consistent GW for Molecules journal May 2016
Implementation of Molecular Gradients for Local Hybrid Density Functionals Using Seminumerical Integration Techniques journal August 2016
Interaction-Strength Interpolation Method for Main-Group Chemistry: Benchmarking, Limitations, and Perspectives journal September 2016
Importance of Vibronic Effects in the UV–Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion journal September 2016
Accuracy of Explicitly Correlated Local PNO-CCSD(T) journal May 2017
Efficient Calculation of Molecular Integrals over London Atomic Orbitals journal July 2017
Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach journal October 2017
Quadratic Response Properties from TDDFT: Trials and Tribulations journal December 2017
Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and Efficiency journal December 2017
Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe–Salpeter Formalism journal March 2018
Robust Periodic Fock Exchange with Atom-Centered Gaussian Basis Sets journal August 2018
Analytic Excited State Gradients for the QM/MM Polarizable Embedded Second-Order Algebraic Diagrammatic Construction for the Polarization Propagator PE-ADC(2) journal July 2018
Modeling of Magnetic Circular Dichroism and UV/Vis Absorption Spectra Using Fluctuating Charges or Polarizable Embedding within a Resonant-Convergent Response Theory Formalism journal November 2018
Performance and Scope of Perturbative Corrections to Random-Phase Approximation Energies journal September 2018
Resonant Inelastic X-ray Scattering and Nonesonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory journal November 2018
NMR Shielding Tensors and Chemical Shifts in Scalar-Relativistic Local Exact Two-Component Theory journal November 2018
Generalized Hartree–Fock with Nonperturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions journal November 2018
Principal Domains in Local Correlation Theory journal October 2019
Development and Implementation of Excited-State Gradients for Local Hybrid Functionals journal August 2019
Noncollinear Relativistic Two-Component X2C Calculations of Hyperfine Couplings Using Local Hybrid Functionals. Importance of the High-Density Coordinate Scaling Limit journal November 2019
An Efficient Coupled-Perturbed Kohn–Sham Implementation of NMR Chemical Shift Computations with Local Hybrid Functionals and Gauge-Including Atomic Orbitals journal January 2020
Self-Consistent Implementation of Hybrid Functionals with Local Range Separation journal January 2020
Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules journal February 2020
Nuclear Spin–Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals journal September 2020
Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities journal September 2020
Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2′-bipyridine)-Metal Complexes journal August 2021
Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds journal November 2021
Paramagnetic NMR Shielding Tensors Based on Scalar Exact Two-Component and Spin–Orbit Perturbation Theory journal July 2022
Magnetically Induced Current Densities in π-Conjugated Porphyrin Nanoballs journal October 2022
On-the-Fly ab Initio Semiclassical Dynamics of Floppy Molecules: Absorption and Photoelectron Spectra of Ammonia journal May 2015
Density Functional Calculations of Electron Paramagnetic Resonance g - and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin–Orbit Terms journal June 2019
Probing the Formation and Conformational Relaxation of Previtamin D3 and Analogues in Solution and in Lipid Bilayers journal September 2021
Magnetically Induced Current Densities in Toroidal Carbon Nanotubes journal May 2019
Molecular Electron Affinities Using the Generalized Kohn–Sham Semicanonical Projected Random Phase Approximation journal December 2020
Noncovalent Interactions from Models for the Møller–Plesset Adiabatic Connection journal May 2021
Regularized Second-Order Møller–Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Computational Cost journal December 2021
Linear Response of Current-Dependent Density Functional Approximations in Magnetic Fields journal May 2022
Minimal Auxiliary Basis Set Approach for the Electronic Excitation Spectra of Organic Molecules journal February 2023
A Polarization Propagator for Nonlinear X-ray Spectroscopies journal May 2016
Practical Density Functionals beyond the Overdelocalization–Underbinding Zero-Sum Game journal August 2017
Restoring Size Consistency of Approximate Functionals Constructed from the Adiabatic Connection journal May 2018
First-Principles Prediction of Wavelength-Dependent Product Quantum Yields journal July 2018
Generating Function Approach to Single Vibronic Level Fluorescence Spectra journal September 2019
Iron Versus Ruthenium: Evidence for the Distinct Differences in the Electronic Structures of Hexa-1,3,5-triyn-1,6-diyl-bridged Complexes [Cp*(dppe)M}{μ-(C≡C)3}{M(dppe)Cp*}]+ (M = Fe, Ru) journal January 2021
Dinitrogen Reduction, Sulfur Reduction, and Isoprene Polymerization via Photochemical Activation of Trivalent Bis(cyclopentadienyl) Rare-Earth-Metal Allyl Complexes journal August 2015
Multiscale Modeling of Broadband Perfect Absorbers Based on Gold Metallic Molecules journal June 2022
The semiclassical way to molecular spectroscopy journal December 1981
Fluorescence and Phosphorescence from Higher Excited States of Organic Molecules journal May 2012
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations journal December 2011
Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants journal January 1999
Linear Scaling Hierarchical Integration Scheme for the Exchange-Correlation Term in Molecular and Periodic Systems journal August 2011
Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory journal April 2012
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals journal April 2012
PERI–CC2: A Polarizable Embedded RI-CC2 Method journal August 2012
A Simple, Exact Density-Functional-Theory Embedding Scheme journal July 2012
The GW -Method for Quantum Chemistry Applications: Theory and Implementation journal December 2012
Reaction Path Optimization without NEB Springs or Interpolation Algorithms journal February 2013
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes journal July 2013
General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects journal August 2013
Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation journal November 2013
Correlation Energies from the Two-Component Random Phase Approximation journal January 2014
Efficient Calculations of Molecular Linear Response Properties for Spectral Regions journal May 2014
Efficient Self-Consistent Implementation of Local Hybrid Functionals journal March 2015
The Basis Set Convergence of Spin−Spin Coupling Constants Calculated by Density Functional Methods journal August 2006
Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods journal April 2008
Electronic Zero-Point Oscillations in the Strong-Interaction Limit of Density Functional Theory journal March 2009
Second-Order Perturbation Theory with Fractional Charges and Fractional Spins journal March 2009
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules journal August 2009
Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets journal October 2009
Frozen density functional approach for ab initio calculations of solvated molecules journal July 1993
Single-vibronic-level and excitation-energy dependence of radiative and nonradiative transitions in jet-cooled S1 pyridine journal September 1988
Expanding Rare-Earth Oxidation State Chemistry to Molecular Complexes of Holmium(II) and Erbium(II) journal May 2012
Dinitrogen Reduction via Photochemical Activation of Heteroleptic Tris(cyclopentadienyl) Rare-Earth Complexes journal March 2013
Completing the Series of +2 Ions for the Lanthanide Elements: Synthesis of Molecular Complexes of Pr 2+ , Gd 2+ , Tb 2+ , and Lu 2+ journal May 2013
Structural, Spectroscopic, and Theoretical Comparison of Traditional vs Recently Discovered Ln 2+ Ions in the [K(2.2.2-cryptand)][(C 5 H 4 SiMe 3 ) 3 Ln] Complexes: The Variable Nature of Dy 2+ and Nd 2+ journal December 2014
Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe journal January 1996
Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory journal March 2000
Strong Ferromagnetic Exchange Coupling and Single-Molecule Magnetism in MoS43–-Bridged Dilanthanide Complexes journal May 2021
Solid-State End-On to Side-On Isomerization of (N═N)2– in {[(R2N)3Nd]2N2}2– (R = SiMe3) Connects In Situ LnIII(NR2)3/K and Isolated [LnII(NR2)3]1– Dinitrogen Reduction journal September 2022
Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations journal June 2016
Main Group Metal–Actinide Magnetic Coupling and Structural Response Upon U 4+ Inclusion Into Bi, Tl/Bi, or Pb/Bi Cages journal July 2016
Synthesis and Magnetism of Neutral, Linear Metallocene Complexes of Terbium(II) and Dysprosium(II) journal August 2019
S1 → Sn and S2 → Sn Absorption of Azulene:  Femtosecond Transient Spectra and Excited State Calculations journal February 2003
Quantum Chemical Study on the Circular Dichroism Spectra and Specific Rotation of Donor−Acceptor Cyclophanes journal July 2007
Calculation of Solvation Free Energies with DCOSMO-RS journal December 2014
Accurate Relativistic Small-Core Pseudopotentials for Actinides. Energy Adjustment for Uranium and First Applications to Uranium Hydride † journal November 2009
Stabilizing a metalloid {Zn12} unit within a polymetallide environment in [K2Zn20Bi16]6− journal October 2020
Substantial π-aromaticity in the anionic heavy-metal cluster [Th@Bi12]4− journal December 2020
A 9.2-GHz clock transition in a Lu(II) molecular spin qubit arising from a 3,467-MHz hyperfine interaction journal March 2022
φ-Aromaticity in prismatic {Bi6}-based clusters journal December 2022
Density functional study of palladium clusters journal January 2003
Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation journal January 2012
The derivative discontinuity of the exchange–correlation functional journal January 2014
Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems journal January 2014
A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion journal January 2016
Origin-independent two-photon circular dichroism calculations in coupled cluster theory journal January 2016
The role of tachysterol in vitamin D photosynthesis – a non-adiabatic molecular dynamics study journal January 2017
Calculations of current densities and aromatic pathways in cyclic porphyrin and isoporphyrin arrays journal January 2017
Tuning the photoreactivity of Z -hexatriene photoswitches by substituents – a non-adiabatic molecular dynamics study journal January 2018
Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants journal January 2019
Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation journal January 2019
Calculation of vibrationally resolved absorption spectra of acenes and pyrene journal January 2019
Sulfur Kβ X-ray emission spectroscopy: comparison with sulfur K-edge X-ray absorption spectroscopy for speciation of organosulfur compounds journal January 2021
Replacing hybrid density functional theory: motivation and recent advances journal January 2021
Current density and molecular magnetic properties journal January 2021
Contracted all-electron Gaussian basis sets for atoms Rb to Xe journal January 2000
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency journal August 2002
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal January 2005
Distributed memory parallel implementation of energies and gradients for second-order Møller–Plesset perturbation theory with the resolution-of-the-identity approximation journal January 2006
Accurate Coulomb-fitting basis sets for H to Rn journal January 2006
Applications of magnetic circular dichroism spectroscopy to porphyrins and phthalocyanines journal January 2007
Theory and computation of nuclear magnetic resonance parameters journal January 2007
Self-consistent treatment of spin–orbit interactions with efficient Hartree–Fock and density functional methods journal January 2008
A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties journal January 2011
Ab initio non-adiabatic molecular dynamics journal January 2013
The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies journal January 2013
Determination of molecular conformation from large amplitude vibrations in electronic spectra of organic molecules in a supersonic jet journal January 1993
Characterization of electronic transitions in complex molecules journal January 1950
The origin of peculiar molecular bands in cool DQ white dwarfs journal September 2010
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation journal January 2000
Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations journal January 2001
Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations journal September 2002
Current density in exchange-correlation functionals: Application to atomic states journal October 2002
Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials journal January 2003
Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation journal May 2003
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies journal May 2003
Fluorescence from the Second Excited Singlet State and Radiationless Processes in Pyrene Vapor journal September 1971
Confirmation of the Anomalous Fluorescence of Azulene journal March 1956
Calculation of current densities using gauge-including atomic orbitals journal September 2004
Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules journal February 2005
Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the Γ point journal March 2005
Finite lifetime effects on the polarizability within time-dependent density-functional theory journal June 2005
Nonlinear response theory with relaxation: The first-order hyperpolarizability journal November 2005
Semiempirical hybrid density functional with perturbative second-order correlation journal January 2006
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry journal January 2006
Screened hybrid density functionals applied to solids journal April 2006
Influence of the exchange screening parameter on the performance of screened hybrid functionals journal December 2006
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution journal February 2007
Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory journal May 2007
Turbo charging time-dependent density-functional theory with Lanczos chains journal April 2008
Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization journal September 2008
Nonperturbative ab initio calculations in strong magnetic fields using London orbitals journal October 2008
Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods journal April 2009
Quasienergy formulation of damped response theory journal July 2009
Resolution of identity approximation for the Coulomb term in molecular and periodic systems journal December 2009
First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance journal January 2010
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12 journal June 2010
Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration journal June 2010
Range-separated local hybrids journal June 2010
Frozen density embedding with hybrid functionals journal October 2010
Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials journal November 2010
Calculation of spin-current densities using gauge-including atomic orbitals journal February 2011
Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs journal May 2011
Time‐dependent approach to semiclassical dynamics journal February 1975
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Fully optimized contracted Gaussian basis sets for atoms Li to Kr journal August 1992
Alternative expressions for the Fermi hole curvature journal June 1993
A direct algorithm for self‐consistent‐field linear response theory and application to C 60 : Excitation energies, oscillator strengths, and frequency‐dependent polarizabilities journal July 1993
Efficient molecular numerical integration schemes journal January 1995
Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation journal May 2012
Rationale for mixing exact exchange with density functional approximations journal December 1996
TDMP2 calculation of dynamic multipole polarizabilities and dispersion coefficients for the halogen anions F−, Cl−, Br− and I− journal March 1998
Harnessing the meta-generalized gradient approximation for time-dependent density functional theory journal October 2012
Non-Abelian point group symmetry in direct second-order many-body perturbation theory calculations of NMR chemical shifts journal May 1998
Direct observation of the femtosecond nonradiative dynamics of azulene in a molecular beam: The anomalous behavior in the isolated molecule journal May 1999
Improving self-consistent field convergence by varying occupation numbers journal January 1999
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
Density functionals for static, dynamical, and strong correlation journal February 2013
Non-additivity of polarizabilities and van der Waals C 6 coefficients of fullerenes journal March 2013
An efficient implementation of two-component relativistic exact-decoupling methods for large molecules journal May 2013
A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules journal June 2013
Linear-scaling time-dependent density-functional theory in the linear response formalism journal August 2013
An efficient method for calculating molecular excitation energies by time-dependent density-functional theory journal August 2000
Non-perturbative treatment of molecules in linear magnetic fields: Calculation of anapole susceptibilities journal October 2013
Communication: Random phase approximation renormalized many-body perturbation theory journal November 2013
Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory journal December 2013
Nuclear spin circular dichroism journal April 2014
On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes journal June 2014
First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels journal July 2014
Sublinear scaling for time-dependent stochastic density functional theory journal January 2015
Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation journal January 2015
First-order derivative couplings between excited states from adiabatic TDDFT response theory journal February 2015
A new time dependent density functional algorithm for large systems and plasmons in metal clusters journal July 2015
Coupled-cluster theory for atoms and molecules in strong magnetic fields journal August 2015
Exact two-component relativistic energy band theory and application journal January 2016
Accelerating molecular property calculations with nonorthonormal Krylov space methods journal May 2016
Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states journal May 2016
Explicitly correlated coupled-cluster theory with Brueckner orbitals journal August 2016
Unphysical divergences in response theory journal October 2016
Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques journal December 2016
Vibrational circular dichroism spectra for large molecules and molecules with heavy elements journal February 2017
Vibrationally resolved electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy journal October 2017
Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory journal March 2018
Communication: A hybrid Bethe–Salpeter/time-dependent density-functional-theory approach for excitation energies journal September 2018
Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory journal December 2018
Single-Hessian thawed Gaussian approximation journal April 2019
GW quasiparticle energies of atoms in strong magnetic fields journal June 2019
Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations journal May 2019
Probing basis set requirements for calculating hyperfine coupling constants journal November 2019
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations journal May 2020
Minimal auxiliary basis set for time-dependent density functional theory and comparison with tight-binding approximations: Application to silver nanoparticles journal August 2020
Basis set extrapolation in pair natural orbital theories journal November 2020
An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory journal November 2020
First principles theoretical spectroscopy of methylene blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent journal January 2021
Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method journal March 2021
Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene journal April 2021
Nuclear–electronic orbital methods: Foundations and prospects journal July 2021
Selfconsistent random phase approximation methods journal July 2021
Local hybrid functionals augmented by a strong-correlation model journal October 2021
Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies? journal September 2021
Property-optimized Gaussian basis sets for lanthanides journal September 2021
Molecular point groups and symmetry in external magnetic fields journal November 2021
Modeling and measuring plasmonic excitations in hollow spherical gold nanoparticles journal March 2022
Erratum: “Harnessing the meta-generalized gradient approximation for time-dependent density functional theory” [J. Chem. Phys. 137, 164105 (2012)] journal April 2022
Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations journal June 2022
Molecular dynamics of linear molecules in strong magnetic fields journal August 2022
Pushing the limits: Efficient wavefunction methods for excited states in complex systems using frozen-density embedding journal November 2022
A local hybrid exchange functional approximation from first principles journal July 2022
Impact of the current density on paramagnetic NMR properties journal July 2022
Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations journal September 2022
Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states journal October 2022
Current density functional framework for spin–orbit coupling journal November 2022
Understanding band gaps of solids in generalized Kohn–Sham theory journal March 2017
Efficient two-component self-consistent field procedures and gradients: implementation in TURBOMOLE and application to journal September 2013
The PNO–MP2 gradient and its application to molecular geometry optimisations journal December 2016
Efficient evaluation of three-centre two-electron integrals over London orbitals journal March 2020
Quasirelativistic two-component core excitations and polarisabilities from a damped-response formulation of the Bethe–Salpeter equation journal May 2020
C 2 in Peculiar DQ White Dwarfs journal May 2008
Enigmas from the Sloan Digital sky Survey dr7 Kleinman White Dwarf Catalog journal May 2015
Gj 841b—The Second dq White Dwarf with Polarized ch Molecular Bands journal August 2010
Obtaining a gradient-corrected kinetic-energy functional from the Perdew-Wang exchange functional journal December 1994
Density functionals for the strong-interaction limit journal June 2000
X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach journal October 2006
Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules journal February 2012
Variational generalized Kohn-Sham approach combining the random-phase-approximation and Green's-function methods journal January 2019
Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects journal June 2020
Spin current density functional theory of Weyl semimetals journal March 2022
Molecular tests of the random phase approximation to the exchange-correlation energy functional journal October 2001
Explicit inclusion of paramagnetic current density in the exchange-correlation functionals of current-density functional theory journal May 2005
Simulating molecular conductance using real-time density functional theory journal October 2006
Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets journal November 2009
Experimental and theoretical electronic structure of quinacridone journal August 2014
All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions journal May 2019
Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems journal February 2009
Space-Time Method for Ab Initio Calculations of Self-Energies and Dielectric Response Functions of Solids journal March 1995
Generalized Gradient Approximation Made Simple journal October 1996
Simulation of All-Order Density-Functional Perturbation Theory, Using the Second Order and the Strong-Correlation Limit journal May 2000
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids journal September 2003
Polarization Propagator for X-Ray Spectra journal October 2006
Molecular Magnetic Dichroism in Spectra of White Dwarfs journal August 2007
CrysX: crystallographic tools for the Android platform journal October 2019
A Paramagnetic Bonding Mechanism for Diatomics in Strong Magnetic Fields journal July 2012
Kβ X-Ray Emission and K X-Ray Absorption Spectra of Sulfur in Sulfate Compounds journal August 1993
Random-Phase Approximation Methods journal May 2017
Direct Observation of S 2 –S 1 Internal Conversion in Pyrene by Femtosecond Transient Absorption journal January 1999
Effects of Foreign Gases on Dual Fluorescences of Pyrene Vapor journal November 1975
Efficient simulation of biperiodic, layered structures based on the T-matrix method journal May 2021
Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations journal April 2021
The GW/BSE Method in Magnetic Fields journal November 2021
Ultraviolet Transient Absorption Spectrometer with Sub-20-fs Time Resolution journal June 2018
Azologization and repurposing of a hetero-stilbene-based kinase inhibitor: towards the design of photoswitchable sirtuin inhibitors journal January 2019
Self-Consistent and Efficient Treatment of Relativistic Effects with Periodic Density Functional Methods: Energies, Gradients, and Stress Tensors preprint January 2023

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
97 MATHEMATICS AND COMPUTING
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