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exaly
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Department of Chemistry
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top-articles
Department of Chemistry
49
(top 2%)
papers
2.8K
(top 1%)
citations
25
(top 1%)
h
-index
50
(top 1%)
g
-index
55
all documents
3.2K
doc citations
410
citing journals
Top Articles
#
Title
Journal
Year
Citations
1
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
Chemical Science
2016
858
2
Using nature’s blueprint to expand catalysis with Earth-abundant metals
Science
2020
306
3
A porous, electrically conductive hexa-zirconium(
iv
) metal–organic framework
Chemical Science
2018
158
4
Standard Practices of Reticular Chemistry
ACS Central Science
2020
142
5
Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
Journal of Chemical Physics
2017
120
6
Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization
Journal of the American Chemical Society
2018
94
7
Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol
Nature Communications
2020
86
8
Synthetic Access to Atomically Dispersed Metals in Metal–Organic Frameworks via a Combined Atomic-Layer-Deposition-in-MOF and Metal-Exchange Approach
Chemistry of Materials
2016
85
9
Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal–Organic Frameworks
ACS Catalysis
2019
77
10
Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)
2
] by Gas Adsorption
Journal of the American Chemical Society
2019
77
11
Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires
Journal of the American Chemical Society
2017
74
12
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes
Chemical Science
2019
69
13
α–β–γ transformations in Mg2SiO4 in Earth's transition zone
Earth and Planetary Science Letters
2008
62
14
Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-Based Metal–Organic Frameworks
ACS Applied Materials & Interfaces
2018
62
15
On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory
Journal of Physical Chemistry A
2008
59
16
Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer?
Journal of the American Chemical Society
2019
55
17
Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U
2
O
7
Inorganic Chemistry
2016
50
18
Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis
Journal of Physical Chemistry C
2016
44
19
The DQ and DQΦ electronic structure diabatization methods: Validation for general applications
Journal of Chemical Physics
2016
42
20
Structural Characterization of Pristine and Defective [Zr
12
(μ
3
-O)
8
(μ
3
-OH)
8
(μ
2
-OH)
6
]
18+
Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin
Chemistry of Materials
2018
42
21
Bioinspired mechanically interlocking holey graphene@SiO
2
anode
2022
42
22
Analytic Gradients for Complete Active Space Pair-Density Functional Theory
Journal of Chemical Theory and Computation
2018
40
23
Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation
ACS Catalysis
2020
40
24
Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity
Chemistry of Materials
2020
34
25
Metal–Organic Frameworks with Metal–Catecholates for O
2
/N
2
Separation
Journal of Physical Chemistry C
2019
33
26
Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single- vs Double-Node Metal–Organic Frameworks for Sarin Decomposition
Journal of Physical Chemistry C
2019
31
27
Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer
Inorganic Chemistry
2017
27
28
Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C
60
Journal of Physical Chemistry C
2020
27
29
A quasiclassical trajectory study of the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction
Journal of Chemical Physics
2016
23
30
Superradiance and Directional Exciton Migration in Metal–Organic Frameworks
Journal of the American Chemical Society
2022
22
31
Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)
2
], An
III/IV
= U, Np, and Pu
Inorganic Chemistry
2020
21
32
Sulfur Vacancy Clustering and Its Impact on Electronic Properties in Pyrite FeS
2
Chemistry of Materials
2020
21
33
Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation
Journal of Physical Chemistry C
2017
20
34
Active Space Dependence in Multiconfiguration Pair-Density Functional Theory
Journal of Chemical Theory and Computation
2018
20
35
Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic Framework
Journal of Physical Chemistry C
2019
20
36
Bioinspired Nickel Complexes Supported by an Iron Metalloligand
Inorganic Chemistry
2020
20
37
Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4−
Journal of Chemical Physics
2018
18
38
Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory
Chemical Science
2022
18
39
Modeling the Mechanism of CO2/Cyclohexene Oxide Copolymerization Catalyzed by Chiral Zinc β-Diiminates: Factors Affecting Reactivity and Isotacticity
ACS Catalysis
2020
17
40
Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening
Journal of Physical Chemistry C
2018
16
41
Structural and Electronic Effects on the Properties of Fe
2
(dobdc) upon Oxidation with N
2
O
Inorganic Chemistry
2016
15
42
Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals
Journal of Physical Chemistry A
2019
11
43
Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman–Kwart Reactions
Journal of Organic Chemistry
2019
11
44
A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine
Journal of Physical Chemistry A
2019
9
45
Low-pressure clino- to high-pressure clinoenstatite phase transition: A phonon-related mechanism
American Mineralogist
2009
8
46
Density Functional Modeling of Ligand Effects on Electronic Structure and C–H Bond Activation Activity of Copper(III) Hydroxide Compounds
Inorganic Chemistry
2018
8
47
Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings
Molecules
2021
7
48
Supramolecular Recognition within a Nanosized “Buckytrap” That Exhibits Substantial Photoconductivity
Journal of the American Chemical Society
2023
3
49
Impact of dihydrogen bonding on lattice energies and sublimation enthalpies of crystalline [H
2
GaNH
2
]
3
, [H
2
BNH
2
]
3
and [H
2
GeCH
2
]
3
RSC Advances
2019
0
50
The role of cations in uranyl nanocluster association: a molecular dynamics study
Physical Chemistry Chemical Physics
2020
0
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