| # | Title | Journal | Year | Citations |
|---|
| 1 | Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy | Physical Chemistry Chemical Physics | 2005 | 20,342 |
| 2 | Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections | Physical Chemistry Chemical Physics | 2008 | 10,464 |
| 3 | Accurate Coulomb-fitting basis sets for H to Rn | Physical Chemistry Chemical Physics | 2006 | 5,695 |
| 4 | Studying disorder in graphite-based systems by Raman spectroscopy | Physical Chemistry Chemical Physics | 2007 | 3,775 |
| 5 | Advances in methods and algorithms in a modern quantum chemistry program package | Physical Chemistry Chemical Physics | 2006 | 2,597 |
| 6 | Carbon materials for supercapacitor application | Physical Chemistry Chemical Physics | 2007 | 1,772 |
| 7 | Systematic XPS studies of metal oxides, hydroxides and peroxides | Physical Chemistry Chemical Physics | 2000 | 1,732 |
| 8 | Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs | Physical Chemistry Chemical Physics | 2006 | 1,635 |
| 9 | A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions | Physical Chemistry Chemical Physics | 2011 | 1,627 |
| 10 | Density functional theory for transition metals and transition metal chemistry | Physical Chemistry Chemical Physics | 2009 | 1,431 |
| 11 | Halogen bonding and other σ-hole interactions: a perspective | Physical Chemistry Chemical Physics | 2013 | 1,401 |
| 12 | Halogen bonding: an electrostatically-driven highly directional noncovalent interaction | Physical Chemistry Chemical Physics | 2010 | 1,389 |
| 13 | Molecular states of water in room temperature ionic liquidsElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b106900d/ | Physical Chemistry Chemical Physics | 2001 | 1,364 |
| 14 | Anomalous diffusion models and their properties: non-stationarity, non-ergodicity, and ageing at the centenary of single particle tracking | Physical Chemistry Chemical Physics | 2014 | 1,286 |
| 15 | Reaction mechanism of soot formation in flames | Physical Chemistry Chemical Physics | 2002 | 1,260 |
| 16 | A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions | Physical Chemistry Chemical Physics | 2017 | 1,230 |
| 17 | ”Developing paradigms of chemical bonding: adaptive natural density partitioning | Physical Chemistry Chemical Physics | 2008 | 1,206 |
| 18 | The emission spectrum and the radiative lifetime of Eu3+ in luminescent lanthanide complexes | Physical Chemistry Chemical Physics | 2002 | 1,195 |
| 19 | A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency | Physical Chemistry Chemical Physics | 2002 | 1,185 |
| 20 | A theoretical evaluation of possible transition metal electro-catalysts for N2reduction | Physical Chemistry Chemical Physics | 2012 | 1,184 |
| 21 | Enhanced photocatalytic performance of direct Z-scheme g-C3N4–TiO2 photocatalysts for the decomposition of formaldehyde in air | Physical Chemistry Chemical Physics | 2013 | 1,167 |
| 22 | Layer-by-layer assembly as a versatile bottom-up nanofabrication technique for exploratory research and realistic application | Physical Chemistry Chemical Physics | 2007 | 1,143 |
| 23 | Temperature-dependent self-diffusion coefficients of water and six selected molecular liquids for calibration in accurate 1H NMR PFG measurements | Physical Chemistry Chemical Physics | 2000 | 1,125 |
| 24 | Parallel tempering: Theory, applications, and new perspectives | Physical Chemistry Chemical Physics | 2005 | 1,088 |
| 25 | Characterization of nanostructured hybrid and organic solar cells by impedance spectroscopy | Physical Chemistry Chemical Physics | 2011 | 1,084 |
| 26 | Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density | Physical Chemistry Chemical Physics | 2017 | 1,068 |
| 27 | Air and water stable ionic liquids in physical chemistry | Physical Chemistry Chemical Physics | 2006 | 1,054 |
| 28 | Oriented attachment and mesocrystals: Non-classical crystallization mechanisms based on nanoparticle assembly | Physical Chemistry Chemical Physics | 2006 | 1,023 |
| 29 | New understanding of the difference of photocatalytic activity among anatase, rutile and brookite TiO2 | Physical Chemistry Chemical Physics | 2014 | 990 |
| 30 | Parameter-free calculations of X-ray spectra with FEFF9 | Physical Chemistry Chemical Physics | 2010 | 985 |
| 31 | Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability | Physical Chemistry Chemical Physics | 2007 | 979 |
| 32 | Excited state intramolecular proton transfer (ESIPT): from principal photophysics to the development of new chromophores and applications in fluorescent molecular probes and luminescent materials | Physical Chemistry Chemical Physics | 2012 | 966 |
| 33 | Automated exploration of the low-energy chemical space with fast quantum chemical methods | Physical Chemistry Chemical Physics | 2020 | 966 |
| 34 | Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1πσ* states: A new paradigm for nonradiative decay in aromatic biomolecules | Physical Chemistry Chemical Physics | 2002 | 881 |
| 35 | Fullerene derivative acceptors for high performance polymer solar cells | Physical Chemistry Chemical Physics | 2011 | 858 |
| 36 | Reevaluation of absolute luminescence quantum yields of standard solutions using a spectrometer with an integrating sphere and a back-thinned CCD detector | Physical Chemistry Chemical Physics | 2009 | 850 |
| 37 | Lanthanide ions as spectral converters for solar cells | Physical Chemistry Chemical Physics | 2009 | 813 |
| 38 | Anodic electron transfer mechanisms in microbial fuel cells and their energy efficiency | Physical Chemistry Chemical Physics | 2007 | 781 |
| 39 | The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building | Physical Chemistry Chemical Physics | 2010 | 778 |
| 40 | Electrocatalysis of oxygen reduction and small alcohol oxidation in alkaline media | Physical Chemistry Chemical Physics | 2007 | 763 |
| 41 | Laser ablation synthesis in solution and size manipulation of noble metal nanoparticles | Physical Chemistry Chemical Physics | 2009 | 756 |
| 42 | Simulating water with rigid non-polarizable models: a general perspective | Physical Chemistry Chemical Physics | 2011 | 749 |
| 43 | The CH/π hydrogen bond in chemistry. Conformation, supramolecules, optical resolution and interactions involving carbohydrates | Physical Chemistry Chemical Physics | 2011 | 749 |
| 44 | Solvent–solute interactions in ionic liquids | Physical Chemistry Chemical Physics | 2003 | 748 |
| 45 | Plasmonic photocatalysts: harvesting visible light with noble metal nanoparticles | Physical Chemistry Chemical Physics | 2012 | 729 |
| 46 | Application of ionic liquids to the electrodeposition of metals | Physical Chemistry Chemical Physics | 2006 | 711 |
| 47 | Chemical capacitance of nanostructured semiconductors: its origin and significance for nanocomposite solar cells | Physical Chemistry Chemical Physics | 2003 | 693 |
| 48 | NMR reveals the surface functionalisation of Ti3C2MXene | Physical Chemistry Chemical Physics | 2016 | 689 |
| 49 | Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode | Physical Chemistry Chemical Physics | 2007 | 678 |
| 50 | Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power | Physical Chemistry Chemical Physics | 2016 | 669 |
