11.0(top 1%)
impact factor
603(top 50%)
papers
63.6K(top 5%)
citations
103(top 5%)
h-index
11.3(top 1%)
impact factor
802
all documents
67.4K
doc citations
241(top 2%)
g-index
Top Articles
| # | Title | Journal | Year | Citations |
|---|---|---|---|---|
| 1 | The ORCA program system | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2012 | 9,098 |
| 2 | Software update: the ORCA program system, version 4.0 | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2018 | 3,771 |
| 3 | Molpro: a general‐purpose quantum chemistry program package | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2012 | 2,852 |
| 4 | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2014 | 2,049 | |
| 5 | Density functional theory with London dispersion corrections | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2011 | 2,030 |
| 6 | An overview of the Amber biomolecular simulation package | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2013 | 1,734 |
| 7 | Quantum‐mechanical condensed matter simulations with CRYSTAL | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2018 | 1,277 |
| 8 | The | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2014 | 1,166 |
| 9 | Natural bond orbital methods | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2012 | 1,153 |
| 10 | The electrostatic potential: an overview | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2011 | 1,049 |
| 11 | Metadynamics | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2011 | 971 |
| 12 | Software update: The | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2022 | 953 |
| 13 | Umbrella sampling | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2011 | 901 |
| 14 | P | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2018 | 894 |
| 15 | Turbomole | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2014 | 867 |
| 16 | Psi4: an open‐source ab initio electronic structure program | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2012 | 838 |
| 17 | Polarizable continuum model | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2012 | 679 |
| 18 | Spin–orbit coupling and intersystem crossing in molecules | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2012 | 622 |
| 19 | Energy decomposition analysis | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2012 | 613 |
| 20 | Extended | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2021 | 596 |
| 21 | The COSMO and COSMO‐RS solvation models | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2011 | 571 |
| 22 | Symmetry‐adapted perturbation theory of intermolecular forces | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2012 | 478 |
| 23 | In silico toxicology: computational methods for the prediction of chemical toxicity | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2016 | 460 |
| 24 | The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2015 | 436 |
| 25 | The power of coarse graining in biomolecular simulations | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2014 | 423 |
| 26 | Newton‐ | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2014 | 370 |
| 27 | Energy decomposition analysis | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2018 | 369 |
| 28 | Nonadiabatic dynamics with trajectory surface hopping method | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2011 | 365 |
| 29 | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2014 | 351 | |
| 30 | Using | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2017 | 348 |
| 31 | Wavefunction methods for noncovalent interactions | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2012 | 345 |
| 32 | Machine learning methods in chemoinformatics | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2014 | 331 |
| 33 | Double‐hybrid density functionals | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2014 | 292 |
| 34 | Coupled‐cluster theory and its equation‐of‐motion extensions | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2012 | 289 |
| 35 | Q‐Chem: an engine for innovation | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2013 | 287 |
| 36 | Subsystem density‐functional theory | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2014 | 282 |
| 37 | The activation strain model and molecular orbital theory | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2015 | 280 |
| 38 | Nonadiabatic dynamics: The SHARC approach | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2018 | 274 |
| 39 | Hyperconjugation | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2011 | 267 |
| 40 | Geometry optimization | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2011 | 250 |
| 41 | Calculations of magnetically induced current densities: theory and applications | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2016 | 244 |
| 42 | σ‐Holes | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2013 | 240 |
| 43 | Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2015 | 238 |
| 44 | Semiempirical quantum–chemical methods | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2014 | 236 |
| 45 | The quantum chemical cluster approach for modeling enzyme reactions | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2011 | 232 |
| 46 | Molecular electrostatic potentials and noncovalent interactions | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2017 | 231 |
| 47 | Noncovalent interactions in biochemistry | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2011 | 222 |
| 48 | Innovation and discovery of graphene‐like materials via density‐functional theory computations | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2015 | 205 |
| 49 | Spin‐forbidden reactions: computational insight into mechanisms and kinetics | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2014 | 200 |
| 50 | Spin‐component‐scaled electron correlation methods | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2012 | 197 |