# | Title | Journal | Year | Citations |
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1 | Advances in molecular quantum chemistry contained in the Q-Chem 4 program package | Molecular Physics | 2015 | 2,561 |
2 | ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation | Journal of Physical Chemistry A | 2008 | 1,892 |
3 | Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction | Science | 2016 | 1,292 |
4 | Nanomaterials and Water Purification: Opportunities and Challenges | Journal of Nanoparticle Research | 2005 | 1,017 |
5 | From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties | Proceedings of the National Academy of Sciences of the United States of America | 2004 | 863 |
6 | High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting | Nature Communications | 2018 | 812 |
7 | Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials | Journal of the American Chemical Society | 2008 | 746 |
8 | Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations† | Journal of Physical Chemistry B | 2004 | 586 |
9 | Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models | Journal of Physical Chemistry B | 2008 | 567 |
10 | Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks | Chemical Society Reviews | 2009 | 535 |
11 | Phosphofructokinase 1 Glycosylation Regulates Cell Growth and Metabolism | Science | 2012 | 527 |
12 | Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package | Journal of Chemical Physics | 2021 | 518 |
13 | Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX | Physical Review Letters | 2003 | 495 |
14 | Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin | Science | 2012 | 478 |
15 | Single-atom tailoring of platinum nanocatalysts for high-performance multifunctional electrocatalysis | Nature Catalysis | 2019 | 464 |
16 | Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals | Proceedings of the National Academy of Sciences of the United States of America | 2016 | 462 |
17 | Structure of PAMAM Dendrimers: Generations 1 through 11 | Macromolecules | 2004 | 455 |
18 | A bonding model for gold(I) carbene complexes | Nature Chemistry | 2009 | 451 |
19 | Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes | Nanotechnology | 1998 | 448 |
20 | Accurate Band Gaps for Semiconductors from Density Functional Theory | Journal of Physical Chemistry Letters | 2011 | 444 |
21 | Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes | Journal of the American Chemical Society | 2016 | 444 |
22 | Mechanically bonded macromolecules | Chemical Society Reviews | 2010 | 428 |
23 | The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids | Journal of Chemical Physics | 2003 | 426 |
24 | Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence | Journal of Physical Chemistry B | 2004 | 425 |
25 | Lithium-Doped Metal-Organic Frameworks for Reversible H2Storage at Ambient Temperature | Journal of the American Chemical Society | 2007 | 418 |
26 | ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials | Journal of Physical Chemistry A | 2011 | 401 |
27 | Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field | Journal of the American Chemical Society | 2005 | 395 |
28 | Oxygen‐Vacancy Abundant Ultrafine Co3O4/Graphene Composites for High‐Rate Supercapacitor Electrodes | Advanced Science | 2018 | 392 |
29 | Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes | Journal of Physical Chemistry A | 2005 | 390 |
30 | Effect of Solvent and pH on the Structure of PAMAM Dendrimers | Macromolecules | 2005 | 389 |
31 | Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction | Proceedings of the National Academy of Sciences of the United States of America | 2018 | 380 |
32 | Thermal decomposition of RDX from reactive molecular dynamics | Journal of Chemical Physics | 2005 | 366 |
33 | Anion–arene adducts: C–H hydrogen bonding, anion–π interaction, and carbon bonding motifs | Chemical Communications | 2008 | 361 |
34 | Melting and crystallization in Ni nanoclusters: The mesoscale regime | Journal of Chemical Physics | 2001 | 345 |
35 | Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics | Proceedings of the National Academy of Sciences of the United States of America | 2009 | 332 |
36 | Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors | Journal of Computational Chemistry | 2004 | 328 |
37 | Monolayer atomic crystal molecular superlattices | Nature | 2018 | 323 |
38 | Efficient hydrogen evolution by ternary molybdenum sulfoselenide particles on self-standing porous nickel diselenide foam | Nature Communications | 2016 | 312 |
39 | Thermal conductivity of diamond and related materials from molecular dynamics simulations | Journal of Chemical Physics | 2000 | 307 |
40 | New Alkali Doped Pillared Carbon Materials Designed to Achieve Practical Reversible Hydrogen Storage for Transportation | Physical Review Letters | 2004 | 307 |
41 | Unexpected discovery of low-cost maricite NaFePO4as a high-performance electrode for Na-ion batteries | Energy and Environmental Science | 2015 | 299 |
42 | Radically enhanced molecular recognition | Nature Chemistry | 2010 | 280 |
43 | Prediction of structure and function of G protein-coupled receptors | Proceedings of the National Academy of Sciences of the United States of America | 2002 | 276 |
44 | Dendrimer Enhanced Ultrafiltration. 1. Recovery of Cu(II) from Aqueous Solutions Using PAMAM Dendrimers with Ethylene Diamine Core and Terminal NH2Groups | Environmental Science & Technology | 2005 | 272 |
45 | Strain Rate Induced Amorphization in Metallic Nanowires | Physical Review Letters | 1999 | 268 |
46 | Gold‐Catalyzed Intramolecular Aminoarylation of Alkenes: CC Bond Formation through Bimolecular Reductive Elimination | Angewandte Chemie - International Edition | 2010 | 264 |
47 | Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations | Journal of Physical Chemistry A | 2009 | 257 |
48 | Antibody Catalysis of the Oxidation of Water | Science | 2001 | 254 |
49 | Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni | Physical Review B | 1999 | 252 |
50 | PAMAM Dendrimers Undergo pH Responsive Conformational Changes without Swelling | Journal of the American Chemical Society | 2009 | 249 |