# | Title | Journal | Year | Citations |
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1 | Density‐functional thermochemistry. III. The role of exact exchange | Journal of Chemical Physics | 1993 | 91,707 |
2 | Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set | Physical Review B | 1996 | 88,250 |
3 | Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density | Physical Review B | 1988 | 86,607 |
4 | Projector augmented-wave method | Physical Review B | 1994 | 66,022 |
5 | From ultrasoft pseudopotentials to the projector augmented-wave method | Physical Review B | 1999 | 61,625 |
6 | Special points for Brillouin-zone integrations | Physical Review B | 1976 | 55,073 |
7 | Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set | Computational Materials Science | 1996 | 54,900 |
8 | Colorimetric Method for Determination of Sugars and Related Substances | Analytical Chemistry | 1956 | 43,792 |
9 | UCSF Chimera?A visualization system for exploratory research and analysis | Journal of Computational Chemistry | 2004 | 37,095 |
10 | A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu | Journal of Chemical Physics | 2010 | 35,972 |
11 | Ab initiomolecular dynamics for liquid metals | Physical Review B | 1993 | 35,096 |
12 | The rise of graphene | Nature Materials | 2007 | 35,008 |
13 | Comparison of simple potential functions for simulating liquid water | Journal of Chemical Physics | 1983 | 34,333 |
14 | Crystal structure refinement withSHELXL | Acta Crystallographica Section C, Structural Chemistry | 2015 | 30,441 |
15 | Equation of State Calculations by Fast Computing Machines | Journal of Chemical Physics | 1953 | 30,367 |
16 | Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen | Journal of Chemical Physics | 1989 | 27,560 |
17 | Estimation of the Concentration of Low-Density Lipoprotein Cholesterol in Plasma, Without Use of the Preparative Ultracentrifuge | Clinical Chemistry | 1972 | 26,892 |
18 | Preparation of Graphitic Oxide | Journal of the American Chemical Society | 1958 | 26,827 |
19 | Molecular dynamics with coupling to an external bath | Journal of Chemical Physics | 1984 | 25,760 |
20 | Particle mesh Ewald: AnN⋅log(N) method for Ewald sums in large systems | Journal of Chemical Physics | 1993 | 24,656 |
21 | Semiempirical GGA-type density functional constructed with a long-range dispersion correction | Journal of Computational Chemistry | 2006 | 24,222 |
22 | The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals | Theoretical Chemistry Accounts | 2008 | 23,928 |
23 | Adsorption of Gases in Multimolecular Layers | Journal of the American Chemical Society | 1938 | 23,496 |
24 | An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experiments | Journal of Materials Research | 1992 | 22,457 |
25 | Use of Dinitrosalicylic Acid Reagent for Determination of Reducing Sugar | Analytical Chemistry | 1959 | 22,304 |
26 | Accurate and simple analytic representation of the electron-gas correlation energy | Physical Review B | 1992 | 22,081 |
27 | Multiwfn: A multifunctional wavefunction analyzer | Journal of Computational Chemistry | 2012 | 21,818 |
28 | AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading | Journal of Computational Chemistry | 2010 | 21,573 |
29 | 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 |
30 | Reporting physisorption data for gas/solid systems with special reference to the determination of surface area and porosity (Recommendations 1984) | Pure and Applied Chemistry | 1985 | 20,261 |
31 | Soft self-consistent pseudopotentials in a generalized eigenvalue formalism | Physical Review B | 1990 | 20,195 |
32 | The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors | Molecular Physics | 1970 | 20,046 |
33 | Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation | Physical Review B | 1992 | 19,217 |
34 | General atomic and molecular electronic structure system | Journal of Computational Chemistry | 1993 | 19,020 |
35 | SHELXT– Integrated space-group and crystal-structure determination | Acta Crystallographica Section A: Foundations and Advances | 2015 | 18,933 |
36 | Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields | The Journal of Physical Chemistry | 1994 | 18,849 |
37 | Self-interaction correction to density-functional approximations for many-electron systems | Physical Review B | 1981 | 18,412 |
38 | van der Waals Volumes and Radii | The Journal of Physical Chemistry | 1964 | 18,361 |
39 | A smooth particle mesh Ewald method | Journal of Chemical Physics | 1995 | 18,266 |
40 | QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials | Journal of Physics Condensed Matter | 2009 | 18,183 |
41 | THE ADSORPTION OF GASES ON PLANE SURFACES OF GLASS, MICA AND PLATINUM. | Journal of the American Chemical Society | 1918 | 18,014 |
42 | Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium | Physical Review B | 1994 | 17,829 |
43 | Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells | Journal of the American Chemical Society | 2009 | 17,777 |
44 | Environmental Applications of Semiconductor Photocatalysis | Chemical Reviews | 1995 | 17,205 |
45 | A modified single solution method for the determination of phosphate in natural waters | Analytica Chimica Acta | 1962 | 16,980 |
46 | Density-functional approximation for the correlation energy of the inhomogeneous electron gas | Physical Review B | 1986 | 16,966 |
47 | AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility | Journal of Computational Chemistry | 2009 | 16,850 |
48 | Smoothing and Differentiation of Data by Simplified Least Squares Procedures. | Analytical Chemistry | 1964 | 16,793 |
49 | Optical Constants of the Noble Metals | Physical Review B | 1972 | 16,775 |
50 | Effect of the damping function in dispersion corrected density functional theory | Journal of Computational Chemistry | 2011 | 15,980 |
51 | Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint | Chemical Reviews | 1988 | 15,946 |
52 | Double-slit photoelectron interference in strong-field ionization of the neon dimer | Nature Communications | 2019 | 15,301 |
53 | Scalable molecular dynamics with NAMD | Journal of Computational Chemistry | 2005 | 15,208 |
54 | A climbing image nudged elastic band method for finding saddle points and minimum energy paths | Journal of Chemical Physics | 2000 | 15,067 |
55 | Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions | Journal of Chemical Physics | 1980 | 14,940 |
56 | Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals | Journal of Chemical Physics | 1985 | 14,629 |
57 | A unified formulation of the constant temperature molecular dynamics methods | Journal of Chemical Physics | 1984 | 14,484 |
58 | Efficient pseudopotentials for plane-wave calculations | Physical Review B | 1991 | 14,468 |
59 | Development and testing of a general amber force field | Journal of Computational Chemistry | 2004 | 14,342 |
60 | CHARMM: A program for macromolecular energy, minimization, and dynamics calculations | Journal of Computational Chemistry | 1983 | 14,316 |
61 | A new mixing of Hartree–Fock and local density‐functional theories | Journal of Chemical Physics | 1993 | 14,273 |
62 | Toward reliable density functional methods without adjustable parameters: The PBE0 model | Journal of Chemical Physics | 1999 | 14,178 |
63 | Quantum Mechanical Continuum Solvation Models | Chemical Reviews | 2005 | 14,149 |
64 | NMRPipe: A multidimensional spectral processing system based on UNIX pipes | Journal of Biomolecular NMR | 1995 | 14,090 |
65 | Materials for electrochemical capacitors | Nature Materials | 2008 | 14,090 |
66 | Hybrid functionals based on a screened Coulomb potential | Journal of Chemical Physics | 2003 | 14,063 |
67 | Dictionary of protein secondary structure: Pattern recognition of hydrogen-bonded and geometrical features | Biopolymers | 1983 | 13,990 |
68 | GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation | Journal of Chemical Theory and Computation | 2008 | 13,875 |
69 | Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules | Journal of Chemical Physics | 1972 | 13,735 |
70 | GROMACS: Fast, flexible, and free | Journal of Computational Chemistry | 2005 | 13,676 |
71 | LINCS: A linear constraint solver for molecular simulations | Journal of Computational Chemistry | 1997 | 13,446 |
72 | Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions | Journal of Chemical Physics | 1992 | 13,437 |
73 | Electronics and optoelectronics of two-dimensional transition metal dichalcogenides | Nature Nanotechnology | 2012 | 13,346 |
74 | Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model | Journal of the American Chemical Society | 1985 | 13,340 |
75 | Pseudo-second order model for sorption processes | Process Biochemistry | 1999 | 13,223 |
76 | Recent advances in magnetic structure determination by neutron powder diffraction | Physica B: Condensed Matter | 1993 | 13,003 |
77 | U1 snRNP regulates cancer cell migration and invasion in vitro | Nature Communications | 2020 | 12,921 |
78 | All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins† | Journal of Physical Chemistry B | 1998 | 12,915 |
79 | Controlled growth of monodisperse silica spheres in the micron size range | Journal of Colloid and Interface Science | 1968 | 12,913 |
80 | Structural absorption by barbule microstructures of super black bird of paradise feathers | Nature Communications | 2018 | 12,629 |
81 | Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg | Journal of Chemical Physics | 1985 | 12,620 |
82 | Single-layer MoS2 transistors | Nature Nanotechnology | 2011 | 12,612 |
83 | Possible highT c superconductivity in the Ba?La?Cu?O system | European Physical Journal B | 1986 | 12,605 |
84 | Synthesis of graphene-based nanosheets via chemical reduction of exfoliated graphite oxide | Carbon | 2007 | 12,577 |
85 | The MIQE Guidelines: Minimum Information for Publication of Quantitative Real-Time PCR Experiments | Clinical Chemistry | 2009 | 12,487 |
86 | Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions | Journal of Physical Chemistry B | 2009 | 12,475 |
87 | Interpretation of Raman spectra of disordered and amorphous carbon | Physical Review B | 2000 | 12,419 |
88 | Physisorption of gases, with special reference to the evaluation of surface area and pore size distribution (IUPAC Technical Report) | Pure and Applied Chemistry | 2015 | 12,159 |
89 | Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids | Journal of the American Chemical Society | 1996 | 12,123 |
90 | A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules | Journal of the American Chemical Society | 1995 | 12,116 |
91 | Gold Nanoparticles: Assembly, Supramolecular Chemistry, Quantum-Size-Related Properties, and Applications toward Biology, Catalysis, and Nanotechnology | Chemical Reviews | 2004 | 11,940 |
92 | Canonical sampling through velocity rescaling | Journal of Chemical Physics | 2007 | 11,867 |
93 | Superior Thermal Conductivity of Single-Layer Graphene | Nano Letters | 2008 | 11,726 |
94 | Palladium-Catalyzed Cross-Coupling Reactions of Organoboron Compounds | Chemical Reviews | 1995 | 11,707 |
95 | Room-Temperature Ionic Liquids. Solvents for Synthesis and Catalysis | Chemical Reviews | 1999 | 11,639 |
96 | The Determination of Enzyme Dissociation Constants | Journal of the American Chemical Society | 1934 | 11,587 |
97 | Click Chemistry: Diverse Chemical Function from a Few Good Reactions | Angewandte Chemie - International Edition | 2001 | 11,576 |
98 | A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) | Chemical Physics Letters | 2004 | 11,492 |
99 | Wettability of porous surfaces | Transactions of the Faraday Society | 1944 | 11,489 |
100 | Reaction Kinetics in Differential Thermal Analysis | Analytical Chemistry | 1957 | 11,421 |