Citation Impact
Citing Papers
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems
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On the charge distribution in ethanes and disilanes and correlations with equilibrium bond lengths; an ab initio study
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Multiwfn: A multifunctional wavefunction analyzer
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Molecular Single‐Bond Covalent Radii for Elements 1–118
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Unique homonuclear multiple bonding in main group compounds
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Density functional theory for transition metals and transition metal chemistry
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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Relativistic effects in homogeneous gold catalysis
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Dynamics of the base of ribosomal A-site finger revealed by molecular dynamics simulations and Cryo-EM
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Iron Catalysis in Organic Synthesis
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Pseudopotential study on rare earth dihalides and trihalides
1991
Energy-adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide
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Mechanism of Methanol Synthesis on Cu through CO2and CO Hydrogenation
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Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers
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Design and evaluation of learning algorithms for dynamic resource management in virtual networks
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Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes
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Information theory, atoms in molecules, and molecular similarity
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The ORCA program system
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A review on machinery diagnostics and prognostics implementing condition-based maintenance
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Hydroamination: Direct Addition of Amines to Alkenes and Alkynes
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Thermal Decomposition of the Non-Interstitial Hydrides for the Storage and Production of Hydrogen
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Electronic structure and chemical bonding of the dimer of bis(η5‐cyclopentadienyl)ytterbium methyl
1986
Normal (decoupled) representation of electronegativity equalization equations in a molecule
1992
Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects
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Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine
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The Reincarnation of the Hieber Anion [Fe(CO)3(NO)]– – a New Venue in Nucleophilic Metal Catalysis
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Ab initio energy-adjusted pseudopotentials for elements of groups 13–17
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Rolling element bearing diagnostics—A tutorial
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Atoms-in-molecules partitioning of a molecular density
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ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD
2012
Challenges for Density Functional Theory
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Modeling the charge dependence of total energy and its relevance to electrophilicity
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Conceptual Density Functional Theory
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Electrophilicity Index
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Ligand Effects in Homogeneous Au Catalysis
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Gradients for two-component quasirelativistic methods. Application to dihalogenides of element 116
2007
N-Heterocyclic Carbenes in Late Transition Metal Catalysis
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Application of the wavelet transform in machine condition monitoring and fault diagnostics: a review with bibliography
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Theoretical chemistry of gold. II
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Microwave-Assisted Chemistry: a Closer Look at Heating Efficiency
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Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule
2000
A Combined Charge and Energy Decomposition Scheme for Bond Analysis
2009 Standout
Normal (decoupled) representation of electronegativity equalization equations in a molecule
1991
In Situ Studies of the Active Sites for the Water Gas Shift Reaction over Cu−CeO2 Catalysts: Complex Interaction between Metallic Copper and Oxygen Vacancies of Ceria
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Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
2008 Standout
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
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A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)
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High-Quality Sodium Rare-Earth Fluoride Nanocrystals: Controlled Synthesis and Optical Properties
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Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
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Energy-adjusted pseudopotentials for the rare earth elements
1989
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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Maximally localized Wannier functions: Theory and applications
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Electronic excitations: density-functional versus many-body Green’s-function approaches
2002 Standout
Alternative Synthetic Methods through New Developments in Catalysis by Gold
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Spectroscopic constants of gold and eka-gold (element 111) diatomic compounds: The importance of spin–orbit coupling
1999
Superoxide Ion: Generation and Chemical Implications
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A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
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On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor
2013
Aromatic Trifluoromethylation with Metal Complexes
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Network Function Virtualization: State-of-the-Art and Research Challenges
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π-Bonding and the Lone Pair Effect in Multiple Bonds Involving Heavier Main Group Elements: Developments in the New Millennium
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Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations
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Fundamentals and Catalytic Applications of CeO2-Based Materials
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On Multi-Access Edge Computing: A Survey of the Emerging 5G Network Edge Cloud Architecture and Orchestration
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Characterization of the Reaction Products of Laser-Ablated Lanthanide Metal Atoms with Molecular Hydrogen. Infrared Spectra of LnH, LnH2, LnH3, and LnH4Molecules in Solid Argon
2000
Single-Source Precursor Route for the Synthesis of EuS Nanocrystals
2005
Spin–orbit density functional theory calculations for heavy metal monohydrides
2003
Spectroscopic and Theoretical Studies of Transition Metal Oxides and Dioxygen Complexes
2009
Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
2018 StandoutScience
Generation and Detection of Reactive Oxygen Species in Photocatalysis
2017 Standout
An intermediate neglect of differential overlap (INDO) technique for lanthanide complexes: studies on lanthanide halides
1987
Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules
2005
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
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Virtual Network Embedding: A Survey
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Effective core potential methods for the lanthanides
1993 Standout
On the transferability of relativistic pseudopotentials in density-functional calculations: AuH, AuCl, and Au2
2000
Atoms in molecules, an axiomatic approach. I. Maximum transferability
2000
Works of Lemin Li being referenced
Analysis of the Effect of Spin−Orbit Coupling on the Electronic Structure and Excitation Spectrum of the Bi22- Anion in (K-crypt)2Bi2 on the Basis of Relativistic Electronic Structure Calculations
2005
Analytical energy gradient evaluation in relativistic and nonrelativistic density functional calculations
2002
Parallelization of MRCI based on hole‐particle symmetry
2004
Atomic orbitals in molecules: general electronegativity and improvement of Mulliken population analysis
2005
Numerical examination of performance of some exchange‐correlation functionals for molecules containing heavy elements
2004
Cost efficient virtual infrastructure mapping using subgraph isomorphism
2010
Cost efficient virtual infrastructure mapping using subgraph isomorphism
2010
Exploring online virtual networks mapping with stochastic bandwidth demand in multi-datacenter
2011
An efficient method for constructing nonorthogonal localized molecular orbitals
2004
A density functional theory study on boundary of “superreduced” transition metal carbonyl anions [M(CO)n]z−(M=Cr, n=5, 4, 3, z=2, 4, 6; M=Mn, n=5, 4, 3, z=1, 3, 5; M=Fe, n=4, 3, 2, z=2, 4, 6; M=Co, n=4, 3, 2, z=1, 3, 5)
1998
Scalar-relativistic density functional and ab initio pseudopotential study of zero-valentd andf metal bis-?6-benzene sandwich complexes M(C6H6)2 (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U)
2000
Optimal provisioning for virtual network request in cloud-based data centers
2012
The atom in a molecule: A density matrix approach
1986
1983
A simplified scheme for relativistic density functional computation in the zeroth-order regular approximation
2000
A cost efficient framework and algorithm for embedding dynamic virtual network requests
2012
Efficient Online Virtual Network Mapping Using Resource Evaluation
2012
Fully relativistic density functional calculations of the ground and excited states of Yb, YbH, YbF, and YbO
1998
The Framework and Algorithms for the Survivable Mapping of Virtual Network onto a Substrate Network
2011
The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS
1997
Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective
2008
An approach to study the relativistic effects of large systems with some parts containing heavy elements
2004
Description of ligand field splitting in terms of density functional theory: Split levels of the lowest-lying subterms of the 4fn−16s2 (n=3–14) configurations in lanthanide monofluorides LnF (Ln=Pr–Yb)
1998
Signal extraction and power spectrum estimation using wavelet transform scale space filtering and Bayes shrinkage
2000
A method for population and bonding analyses in calculations with extended basis sets
1997
Density functional study on zerovalent lanthanide bis(arene)-sandwich complexes
1999
The Beijing Density Functional (BDF) Program Package: Methodologies and Applications
2003
Spectroscopic constants of MH and M2 (M=Tl, E113, Bi, E115): Direct comparisons of four- and two-component approaches in the framework of relativistic density functional theory
2002
Description of ligand field splitting in terms of density functional theory: Calculations of the split levels of the 2F5/2 and 2F7/2 subterms in CeO and CeF under the weak field coupling scheme
1998
A comparison of scalar-relativistic ZORA and DKH density functional schemes: monohydrides, monooxides and monofluorides of La, Lu, Ac and Lr
2001