# | Title | Journal | Year | Citations |
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1 | Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors | The Journal of Physical Chemistry | 1996 | 6,586 |
2 | Advances in molecular quantum chemistry contained in the Q-Chem 4 program package | Molecular Physics | 2015 | 2,561 |
3 | The Nose–Hoover thermostat | Journal of Chemical Physics | 1985 | 2,106 |
4 | The α/β hydrolase fold | Protein Engineering, Design and Selection | 1992 | 1,887 |
5 | An algorithm for the location of transition states | Journal of Computational Chemistry | 1986 | 1,399 |
6 | Extension of Gaussian‐2 theory to molecules containing third‐row atoms Ga–Kr | Journal of Chemical Physics | 1995 | 958 |
7 | Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca | Journal of Chemical Physics | 1997 | 807 |
8 | Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero‐Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies | Israel Journal of Chemistry | 1993 | 791 |
9 | Electron-pinned defect-dipoles for high-performance colossal permittivity materials | Nature Materials | 2013 | 784 |
10 | Experimental Demonstration of Violations of the Second Law of Thermodynamics for Small Systems and Short Time Scales | Physical Review Letters | 2002 | 729 |
11 | Regio- and stereo-selectivity of alkenyl radical ring closure: A theoretical study | Tetrahedron | 1985 | 686 |
12 | 16. (η6 -Hexamethylbenzene)Ruthenium Complexes | Inorganic Syntheses | 2007 | 665 |
13 | Factors Controlling the Addition of Carbon-Centered Radicals to Alkenes—An Experimental and Theoretical Perspective | Angewandte Chemie - International Edition | 2001 | 640 |
14 | Surface strategies for catalytic CO2reduction: from two-dimensional materials to nanoclusters to single atoms | Chemical Society Reviews | 2019 | 607 |
15 | The SARS-CoV-2 main protease as drug target | Bioorganic and Medicinal Chemistry Letters | 2020 | 550 |
16 | Extension of Gaussian‐1 (G1) theory to bromine‐containing molecules | Journal of Chemical Physics | 1991 | 518 |
17 | Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package | Journal of Chemical Physics | 2021 | 518 |
18 | Macromolecular modeling and design in Rosetta: recent methods and frameworks | Nature Methods | 2020 | 513 |
19 | Synthesis and properties of crosslinked recombinant pro-resilin | Nature | 2005 | 496 |
20 | Extension of Gaussian‐2 (G2) theory to bromine‐ and iodine‐containing molecules: Use of effective core potentials | Journal of Chemical Physics | 1995 | 481 |
21 | Cobalt phosphide nanorods as an efficient electrocatalyst for the hydrogen evolution reaction | Nano Energy | 2014 | 478 |
22 | Molecular potential energy surfaces by interpolation | Journal of Chemical Physics | 1994 | 438 |
23 | Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) | Journal of Physical Chemistry A | 2008 | 435 |
24 | Mechanism and kinetics of dithiobenzoate-mediated RAFT polymerization. I. The current situation | Journal of Polymer Science Part A | 2006 | 429 |
25 | Computational electrochemistry: prediction of liquid-phase reduction potentials | Physical Chemistry Chemical Physics | 2014 | 407 |
26 | Computer ‘‘experiment’’ for nonlinear thermodynamics of Couette flow | Journal of Chemical Physics | 1983 | 397 |
27 | A hydrothermal route to water-stable luminescent carbon dots as nanosensors for pH and temperature | Carbon | 2015 | 382 |
28 | Interface passivation using ultrathin polymer–fullerene films for high-efficiency perovskite solar cells with negligible hysteresis | Energy and Environmental Science | 2017 | 381 |
29 | Molecular potential-energy surfaces for chemical reaction dynamics | Theoretical Chemistry Accounts | 2002 | 370 |
30 | ELONGATED UPPERMOST INTERNODE Encodes a Cytochrome P450 Monooxygenase That Epoxidizes Gibberellins in a Novel Deactivation Reaction in Rice | Plant Cell | 2006 | 340 |
31 | Antiferroelectrics for Energy Storage Applications: a Review | Advanced Materials Technologies | 2018 | 334 |
32 | Nonlinear-response theory for steady planar Couette flow | Physical Review A | 1984 | 321 |
33 | Regioselective synthesis of β-ketoesters from lithium enolates and methyl cyanoformate | Tetrahedron Letters | 1983 | 315 |
34 | Photocatalytic oxidation of methane over silver decorated zinc oxide nanocatalysts | Nature Communications | 2016 | 306 |
35 | Reversibility of light-induced excited spin state trapping in the Fe(ptz)6(BF4)2, and the Zn1−xFex(ptz)6(BF4)2 spin-crossover systems | Chemical Physics Letters | 1986 | 303 |
36 | The crystal chemistry underlying ferroelectricity in Bi4Ti3O12, Bi3TiNbO9, and Bi2WO6 | Journal of Solid State Chemistry | 1991 | 303 |
37 | Quadruplex structures in nucleic acids | Biopolymers | 2000 | 300 |
38 | Direct observation of a local structural mechanism for dynamic arrest | Nature Materials | 2008 | 300 |
39 | Quantum theory of chemical valence concepts | Molecular Physics | 1974 | 298 |
40 | Design of organic metals and superconductors | Nature | 1975 | 291 |
41 | Q‐Chem: an engine for innovation | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2013 | 287 |
42 | G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry | Journal of Chemical Physics | 2003 | 276 |
43 | NMR Structure Determination of Protein−Ligand Complexes by Lanthanide Labeling | Accounts of Chemical Research | 2007 | 267 |
44 | Bond Dissociation Energies and Radical Stabilization Energies Associated with Substituted Methyl Radicals | Journal of Physical Chemistry A | 2001 | 265 |
45 | 3D printing of photopolymers | Polymer Chemistry | 2018 | 260 |
46 | Constrained molecular dynamics: Simulations of liquid alkanes with a new algorithm | Journal of Chemical Physics | 1986 | 256 |
47 | The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex | Chemical Physics Letters | 2006 | 256 |
48 | Approximateab initioenergies by systematic molecular fragmentation | Journal of Chemical Physics | 2005 | 255 |
49 | Magneto-chiral birefringence and dichroism | Molecular Physics | 1984 | 254 |
50 | Self-consistent-field calculations of core excited states | Journal of Chemical Physics | 2009 | 254 |