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#TitleJournalYearCitations
1Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale FactorsThe Journal of Physical Chemistry19966,586
2Advances in molecular quantum chemistry contained in the Q-Chem 4 program packageMolecular Physics20152,561
3The Nose–Hoover thermostatJournal of Chemical Physics19852,106
4The α/β hydrolase foldProtein Engineering, Design and Selection19921,887
5An algorithm for the location of transition statesJournal of Computational Chemistry19861,399
6Extension of Gaussian‐2 theory to molecules containing third‐row atoms Ga–KrJournal of Chemical Physics1995958
7Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and CaJournal of Chemical Physics1997807
8Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero‐Point Energies from HF/6–31G* and MP2/6–31G* Harmonic FrequenciesIsrael Journal of Chemistry1993791
9Electron-pinned defect-dipoles for high-performance colossal permittivity materialsNature Materials2013784
10Experimental Demonstration of Violations of the Second Law of Thermodynamics for Small Systems and Short Time ScalesPhysical Review Letters2002729
11Regio- and stereo-selectivity of alkenyl radical ring closure: A theoretical studyTetrahedron1985686
1216. (η6 -Hexamethylbenzene)Ruthenium ComplexesInorganic Syntheses2007665
13Factors Controlling the Addition of Carbon-Centered Radicals to Alkenes—An Experimental and Theoretical PerspectiveAngewandte Chemie - International Edition2001640
14Surface strategies for catalytic CO2reduction: from two-dimensional materials to nanoclusters to single atomsChemical Society Reviews2019607
15The SARS-CoV-2 main protease as drug targetBioorganic and Medicinal Chemistry Letters2020550
16Extension of Gaussian‐1 (G1) theory to bromine‐containing moleculesJournal of Chemical Physics1991518
17Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 packageJournal of Chemical Physics2021518
18Macromolecular modeling and design in Rosetta: recent methods and frameworksNature Methods2020513
19Synthesis and properties of crosslinked recombinant pro-resilinNature2005496
20Extension of Gaussian‐2 (G2) theory to bromine‐ and iodine‐containing molecules: Use of effective core potentialsJournal of Chemical Physics1995481
21Cobalt phosphide nanorods as an efficient electrocatalyst for the hydrogen evolution reactionNano Energy2014478
22Molecular potential energy surfaces by interpolationJournal of Chemical Physics1994438
23Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)Journal of Physical Chemistry A2008435
24Mechanism and kinetics of dithiobenzoate-mediated RAFT polymerization. I. The current situationJournal of Polymer Science Part A2006429
25Computational electrochemistry: prediction of liquid-phase reduction potentialsPhysical Chemistry Chemical Physics2014407
26Computer ‘‘experiment’’ for nonlinear thermodynamics of Couette flowJournal of Chemical Physics1983397
27A hydrothermal route to water-stable luminescent carbon dots as nanosensors for pH and temperatureCarbon2015382
28Interface passivation using ultrathin polymer–fullerene films for high-efficiency perovskite solar cells with negligible hysteresisEnergy and Environmental Science2017381
29Molecular potential-energy surfaces for chemical reaction dynamicsTheoretical Chemistry Accounts2002370
30ELONGATED UPPERMOST INTERNODE Encodes a Cytochrome P450 Monooxygenase That Epoxidizes Gibberellins in a Novel Deactivation Reaction in RicePlant Cell2006340
31Antiferroelectrics for Energy Storage Applications: a ReviewAdvanced Materials Technologies2018334
32Nonlinear-response theory for steady planar Couette flowPhysical Review A1984321
33Regioselective synthesis of β-ketoesters from lithium enolates and methyl cyanoformateTetrahedron Letters1983315
34Photocatalytic oxidation of methane over silver decorated zinc oxide nanocatalystsNature Communications2016306
35Reversibility of light-induced excited spin state trapping in the Fe(ptz)6(BF4)2, and the Zn1−xFex(ptz)6(BF4)2 spin-crossover systemsChemical Physics Letters1986303
36The crystal chemistry underlying ferroelectricity in Bi4Ti3O12, Bi3TiNbO9, and Bi2WO6Journal of Solid State Chemistry1991303
37Quadruplex structures in nucleic acidsBiopolymers2000300
38Direct observation of a local structural mechanism for dynamic arrestNature Materials2008300
39Quantum theory of chemical valence conceptsMolecular Physics1974298
40Design of organic metals and superconductorsNature1975291
41Q‐Chem: an engine for innovationWiley Interdisciplinary Reviews: Computational Molecular Science2013287
42G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistryJournal of Chemical Physics2003276
43NMR Structure Determination of Protein−Ligand Complexes by Lanthanide LabelingAccounts of Chemical Research2007267
44Bond Dissociation Energies and Radical Stabilization Energies Associated with Substituted Methyl RadicalsJournal of Physical Chemistry A2001265
453D printing of photopolymersPolymer Chemistry2018260
46Constrained molecular dynamics: Simulations of liquid alkanes with a new algorithmJournal of Chemical Physics1986256
47The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complexChemical Physics Letters2006256
48Approximateab initioenergies by systematic molecular fragmentationJournal of Chemical Physics2005255
49Magneto-chiral birefringence and dichroismMolecular Physics1984254
50Self-consistent-field calculations of core excited statesJournal of Chemical Physics2009254