| # | Title | Journal | Year | Citations |
|---|
| 1 | BoltzTraP. A code for calculating band-structure dependent quantities | Computer Physics Communications | 2006 | 4,184 |
| 2 | Basis-set convergence of correlated calculations on water | Journal of Chemical Physics | 1997 | 2,197 |
| 3 | Basis-set convergence in correlated calculations on Ne, N2, and H2O | Chemical Physics Letters | 1998 | 1,989 |
| 4 | Asymmetric 1,3-Dipolar Cycloaddition Reactions | Chemical Reviews | 1998 | 1,822 |
| 5 | Colloquium: Aligning molecules with strong laser pulses | Reviews of Modern Physics | 2003 | 1,625 |
| 6 | The second-order approximate coupled cluster singles and doubles model CC2 | Chemical Physics Letters | 1995 | 1,564 |
| 7 | Self-assembly of a nanoscale DNA box with a controllable lid | Nature | 2009 | 1,464 |
| 8 | Organocatalysis—after the gold rush | Chemical Society Reviews | 2009 | 1,205 |
| 9 | The Dalton quantum chemistry program system | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2014 | 1,166 |
| 10 | Linear and nonlinear response functions for an exact state and for an MCSCF state | Journal of Chemical Physics | 1985 | 1,014 |
| 11 | Singlet oxygen: there is indeed something new under the sun | Chemical Society Reviews | 2010 | 1,002 |
| 12 | Coupled cluster response functions | Journal of Chemical Physics | 1990 | 975 |
| 13 | Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces | Journal of Chemical Physics | 1988 | 941 |
| 14 | Enantioselective Organocatalyzed α Sulfenylation of Aldehydes | Angewandte Chemie - International Edition | 2005 | 893 |
| 15 | Mid-infrared supercontinuum covering the 1.4–13.3 μm molecular fingerprint region using ultra-high NA chalcogenide step-index fibre | Nature Photonics | 2014 | 811 |
| 16 | Disordered zinc in Zn4Sb3 with phonon-glass and electron-crystal thermoelectric properties | Nature Materials | 2004 | 787 |
| 17 | Allylic Amination | Chemical Reviews | 1998 | 728 |
| 18 | T-ray imaging | IEEE Journal of Selected Topics in Quantum Electronics | 1996 | 721 |
| 19 | Catalytic Asymmetric Friedel−Crafts Alkylation Reactions—Copper Showed the Way | Chemical Reviews | 2008 | 706 |
| 20 | Recent Developments of Transition-State Analogue Glycosidase Inhibitors of Non-Natural Product Origin | Chemical Reviews | 2002 | 673 |
| 21 | The Diarylprolinol Silyl Ether System: A General Organocatalyst | Accounts of Chemical Research | 2012 | 667 |
| 22 | Squaramides: Bridging from Molecular Recognition to Bifunctional Organocatalysis | Chemistry - A European Journal | 2011 | 641 |
| 23 | A General Organocatalyst for Direct α-Functionalization of Aldehydes: Stereoselective C−C, C−N, C−F, C−Br, and C−S Bond-Forming Reactions. Scope and Mechanistic Insights | Journal of the American Chemical Society | 2005 | 618 |
| 24 | TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations | Journal of Chemical Physics | 2020 | 616 |
| 25 | Basis-set convergence of the energy in molecular Hartree–Fock calculations | Chemical Physics Letters | 1999 | 604 |
| 26 | Martini 3: a general purpose force field for coarse-grained molecular dynamics | Nature Methods | 2021 | 557 |
| 27 | Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations | Chemical Reviews | 2012 | 549 |
| 28 | Imaging intracellular viscosity of a single cell during photoinduced cell death | Nature Chemistry | 2009 | 544 |
| 29 | Generation and detection of terahertz pulses from biased semiconductor antennas | Journal of the Optical Society of America B: Optical Physics | 1996 | 539 |
| 30 | Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation | Journal of Chemical Physics | 1997 | 539 |
| 31 | Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O | Journal of Chemical Physics | 1990 | 529 |
| 32 | Broadband dipolar recoupling in the nuclear magnetic resonance of rotating solids: A compensated C7 pulse sequence | Journal of Chemical Physics | 1998 | 510 |
| 33 | Response functions in the CC3 iterative triple excitation model | Journal of Chemical Physics | 1995 | 498 |
| 34 | Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy | International Journal of Quantum Chemistry | 1998 | 497 |
| 35 | Application of hydrides in hydrogen storage and compression: Achievements, outlook and perspectives | International Journal of Hydrogen Energy | 2019 | 486 |
| 36 | Single-molecule chemical reactions on DNA origami | Nature Nanotechnology | 2010 | 478 |
| 37 | Measurement and laser control of attosecond charge migration in ionized iodoacetylene | Science | 2015 | 463 |
| 38 | Direct Organo-Catalytic Asymmetricα-Amination of Aldehydes—A Simple Approach to Optically Activeα-Amino Aldehydes,α-Amino Alcohols, andα-Amino Acids | Angewandte Chemie - International Edition | 2002 | 448 |
| 39 | Enantioselective Formation of Stereogenic Carbon-Fluorine Centers by a Simple Catalytic Method | Angewandte Chemie - International Edition | 2005 | 445 |
| 40 | DNA origami: a quantum leap for self-assembly of complex structures | Chemical Society Reviews | 2011 | 444 |
| 41 | Highly Efficient Aerobic Oxidative Hydroxylation of Arylboronic Acids: Photoredox Catalysis Using Visible Light | Angewandte Chemie - International Edition | 2012 | 442 |
| 42 | Asymmetric Organocatalytic Epoxidation of α,β-Unsaturated Aldehydes with Hydrogen Peroxide | Journal of the American Chemical Society | 2005 | 441 |
| 43 | A Simple Recipe for Sophisticated Cocktails: Organocatalytic One‐Pot Reactions—Concept, Nomenclature, and Future Perspectives | Angewandte Chemie - International Edition | 2011 | 437 |
| 44 | Asymmetric Multicomponent Domino Reactions and Highly Enantioselective Conjugated Addition of Thiols to α,β-Unsaturated Aldehydes | Journal of the American Chemical Society | 2005 | 432 |
| 45 | Simplifications in the generation and transformation of two-electron integrals in molecular calculations | International Journal of Quantum Chemistry | 1977 | 429 |
| 46 | Gα12 and Gα13 Stimulate Rho-dependent Stress Fiber Formation and Focal Adhesion Assembly | Journal of Biological Chemistry | 1995 | 423 |
| 47 | Double‐quantum homonuclear rotary resonance: Efficient dipolar recovery in magic‐angle spinning nuclear magnetic resonance | Journal of Chemical Physics | 1994 | 422 |
| 48 | Automated Search for New Thermoelectric Materials: The Case of LiZnSb | Journal of the American Chemical Society | 2006 | 414 |
| 49 | The CC3 model: An iterative coupled cluster approach including connected triples | Journal of Chemical Physics | 1997 | 412 |
| 50 | Efficient dipolar recoupling in the NMR of rotating solids. A sevenfold symmetric radiofrequency pulse sequence | Chemical Physics Letters | 1995 | 410 |
