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Stochastic search for isomers on a quantum mechanical surface
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inferred← citeshttps://doi.org/10.1021/acs.jpca.2c00540openalex-snapshot
Boron Silicon B2Si3qand B3Si2pClusters: The Smallest Aromatic Ribbons
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c03969openalex-snapshot
CB11S3+: A Triangular Boron-Based Cluster with One Planar Tetracoordinate Carbon at Its Edge
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c06944openalex-snapshot
Computational Prediction of One-Electron Oxidation Potentials for Cytosine and Uracil Epigenetic Derivatives
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b01474openalex-snapshot
Investigation of Properties of Mgn Clusters and Their Hydrogen Storage Mechanism: A Study Based on DFT and a Global Minimum Optimization Method
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c01459openalex-snapshot
Double Aromaticity and Inverse-Sandwich Structures in Double-Lanthanide-Doped Boron Clusters: Excitation from f-Electrons to d-Electrons
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c01601openalex-snapshot
Ternary CaBe2B7– Cluster: A Turning Nanoclock
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02881openalex-snapshot
Structural Evolution of Boron Clusters upon Copper Doping in CuBx– (x = 4–6)
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c05059openalex-snapshot
N -Chlorination of Sulfonamides: DFT Study of the Reaction Mechanism
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c05591openalex-snapshot
Zn 5 B 3 – : A Coaxial Double-Ring Molecular Rotor with Multifold Aromaticity
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c08177openalex-snapshot
Cl©K 4 I 4 – : A Star-Like Planar Tetracoordinate Chlorine Superhalogen Anion
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c08545openalex-snapshot
Soft Acid–Base Stabilization of a Planar Pentacoordinate Sulfur in the Dianion [S©Cd 5 S 5 ] 2–
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b03922openalex-snapshot
Density Functional Exploration of C4H3N Isomers
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b10555openalex-snapshot
Does Alkaline-Earth-Metal-Based Superalkali Exist?
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c00814openalex-snapshot
Orbital Localization-Driven Disruption of Peripheral Bonding in Valence-Isoelectronic B 12 – Clusters
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b11789openalex-snapshot
Star-Like CBe5Au5+ Cluster: Planar Pentacoordinate Carbon, Superalkali Cation, and Multifold (π and σ) Aromaticity
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b12479openalex-snapshot
Planar Tricyclic B8O8 and B8O8– Clusters: Boron Oxide Analogues of s-Indacene C12H8
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b08573openalex-snapshot
Planar Pentacoordinate versus Tetracoordinate Carbons in Ternary CBe4Li4 and CBe4Li42– Clusters
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b04078openalex-snapshot
Formation of the M 2 B 18 q Teetotum Boron Clusters with 4d and 5d Transition Metals M = Rh, Pd, Ir, and Pt
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b08052openalex-snapshot
Transformation between Hexagonal Prism and Antiprism of the Singly and Doubly Cr-Doped Ge12 Clusters
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b11917openalex-snapshot
Quasi-Chalcogen Characteristics of Al12Be: A New Member of the Three-Dimensional Periodic Table
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b03378openalex-snapshot
Ultimate Manipulation of Magnetic Moments in the Golden Tetrahedron Au20 with a Substitutional 3d Impurity
inferred← citeshttps://doi.org/10.1021/acs.organomet.6b00768openalex-snapshot
Structure and Bonding of Alkali-Metal Pentalenides
inferred← citeshttps://doi.org/10.1021/acsomega.5c09848openalex-snapshot
Structures and Chemical Bonding of B 5 O 7 +/0/– with a Hexagonal B 3 O 3 Ring†
inferred← citeshttps://doi.org/10.1021/acsomega.6c04129openalex-snapshot
Dual-Scandium-Capped Boron Cage: Structural and Electronic Properties of B 10 Sc 2
inferred← citeshttps://doi.org/10.1021/acsomega.6c06109openalex-snapshot
Mixed Localized and Delocalized Bonding in a Linear-B3-Centered B3Mg6– Cluster
inferred← citeshttps://doi.org/10.1021/acsomega.9b02869openalex-snapshot
CLiAl2E and CLi2AlE (E = P, As, Sb, Bi): Planar Tetracoordinate Carbon Clusters with 16 and 14 Valence Electrons
inferred← citeshttps://doi.org/10.1021/ct1006482openalex-snapshot
A Stochastic Search for the Structures of Small Germanium Clusters and Their Anions: Enhanced Stability by Spherical Aromaticity of the Ge 10 and Ge 12 2− Systems
inferred← citeshttps://doi.org/10.1021/ct600308bopenalex-snapshot
Stochastic Search for Isomers of the sec-Butyl Cation
inferred← citeshttps://doi.org/10.1021/ic060802gopenalex-snapshot
Planar Tetracoordinate Carbon Atoms Centered in Bare Four-membered Rings of Late Transition Metals
inferred← citeshttps://doi.org/10.1021/ic202675jopenalex-snapshot
Theoretical Study on Polynuclear Superalkali Cations with Various Functional Groups as the Central Core
inferred← citeshttps://doi.org/10.1021/ic3020095openalex-snapshot
Why Are SnN4(n= 1–4) Species “Missing”? Answers in a Broader Theoretical Context of Binary S–N Compounds
inferred← citeshttps://doi.org/10.1021/ja074956mopenalex-snapshot
Boron Rings Enclosing Planar Hypercoordinate Group 14 Elements
inferred← citeshttps://doi.org/10.1021/ja203251uopenalex-snapshot
Four-Electron Oxygen Reduction by Tetrathiafulvalene
inferred← citeshttps://doi.org/10.1021/ja307605topenalex-snapshot
B 22 – and B 23 – : All-Boron Analogues of Anthracene and Phenanthrene
inferred← citeshttps://doi.org/10.1021/ja411755topenalex-snapshot
Lower the Electron Affinity by Halogenation: An Unusual Strategy To Design Superalkali Cations
inferred← citeshttps://doi.org/10.1021/ja902980jopenalex-snapshot
Modeling Dinitrogen Activation by Lithium: A Mechanistic Investigation of the Cleavage of N2 by Stepwise Insertion into Small Lithium Clusters
inferred← citeshttps://doi.org/10.1021/jp1092543openalex-snapshot
H·(H2O)n Clusters: Microsolvation of the Hydrogen Atom via Molecular ab Initio Gradient Embedded Genetic Algorithm (GEGA)
inferred← citeshttps://doi.org/10.1021/jp110417zopenalex-snapshot
Ab Initio Investigation on a New Class of Binuclear Superalkali Cations M2Li2k+1+ (F2Li3+, O2Li5+, N2Li7+, and C2Li9+)
inferred← citeshttps://doi.org/10.1021/jp111324nopenalex-snapshot
Enhanced Stability by Three-Dimensional Aromaticity of Endohedrally Doped Clusters X10M0/– with X = Ge, Sn, Pb and M = Cu, Ag, Au
inferred← citeshttps://doi.org/10.1021/jp210993kopenalex-snapshot
Prereactive Complexes in Chlorination of Benzene, Triazine, and Tetrazine: A Quantum Chemical Study
inferred← citeshttps://doi.org/10.1021/jp402395vopenalex-snapshot
Structures and Transition States of Ge2CH2
inferred← citeshttps://doi.org/10.1021/jp405084ropenalex-snapshot
From the ZnO Hollow Cage Clusters to ZnO Nanoporous Phases: A First-Principles Bottom-Up Prediction
inferred← citeshttps://doi.org/10.1021/jp4099045openalex-snapshot
Potential Energy Surfaces of WC6 Clusters in Different Spin States
inferred← citeshttps://doi.org/10.1021/jp411400mopenalex-snapshot
Thermodynamic Stability versus Kinetic Stability: Is the Planar Hexacoordinate Carbon Species D3h CN3Mg3+ Viable?
inferred← citeshttps://doi.org/10.1021/jp412682fopenalex-snapshot
Electronic and Vibrational Properties of Stable Isomers of (SiO)n(0,±) (n = 2–7) Clusters
inferred← citeshttps://doi.org/10.1021/jp5012846openalex-snapshot
Chlorination ofN-Methylacetamide and Amide-Containing Pharmaceuticals. Quantum-Chemical Study of the Reaction Mechanism
inferred← citeshttps://doi.org/10.1021/jp711048copenalex-snapshot
Microsolvation of Glycine: A DFT Study
inferred← citeshttps://doi.org/10.1021/jp804925bopenalex-snapshot
Acido-Base Behavior of Hydroxamic Acids: Experimental and Ab Initio Studies on Hydroxyureas
inferred← citeshttps://doi.org/10.1021/jp8099187openalex-snapshot
Simplest Neutral Singlet C2E4(E = Al, Ga, In, and Tl) Global Minima with Double Planar Tetracoordinate Carbons: Equivalence of C2Moieties in C2E4to Carbon Centers in CAl42−and CAl5+
inferred← citeshttps://doi.org/10.1021/jp900950kopenalex-snapshot
Lithium-Doped Germanium Nanowire? Experimental and Theoretical Indication
inferred← citeshttps://doi.org/10.1038/nchem.534openalex-snapshot
A concentric planar doubly π-aromatic B19− cluster
inferred← citeshttps://doi.org/10.1038/s42004-021-00620-0openalex-snapshot
Prediction of heptagonal bipyramidal nonacoordination in highly viable [OB-M©B7O7-BO]− (M = Fe, Ru, Os) complexes
inferred← citeshttps://doi.org/10.1039/9781839169656-00382openalex-snapshot
Computational Insights of Dimensional Organic Materials
inferred← citeshttps://doi.org/10.1039/b901333dopenalex-snapshot
Evolution of the structures and stabilities of boron-doped lithium cluster cations: ab initio and DFT studies
inferred← citeshttps://doi.org/10.1039/c1cp20359bopenalex-snapshot
Molecular wheel to monocyclic ring transition in boron–carbon mixed clusters C2B6− and C3B5−
inferred← citeshttps://doi.org/10.1039/c1cp21927hopenalex-snapshot
Perfectly planar concentric π-aromatic B18H3−, B18H4, B18H5+, and B18H62+ with [10]annulene character
inferred← citeshttps://doi.org/10.1039/c1nr11053eopenalex-snapshot
Dopant-induced 2D–3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au–Ag nanoalloys
inferred← citeshttps://doi.org/10.1039/c1ob05077jopenalex-snapshot
Base-catalyzed reactions of environmentally relevant N-chloro-piperidines. A quantum-chemical study
inferred← citeshttps://doi.org/10.1039/c1ob06594gopenalex-snapshot
Computational study of radicals derived from hydroxyurea and its methylated analogues
inferred← citeshttps://doi.org/10.1039/c2cp40112fopenalex-snapshot
Probing the structural and electronic properties of small vanadium monoxide clusters
inferred← citeshttps://doi.org/10.1039/c2cp41822copenalex-snapshot
D3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes
inferred← citeshttps://doi.org/10.1039/c2cp42386copenalex-snapshot
Evolution of the structural and electronic properties of beryllium-doped aluminum clusters: comparison with neutral and cationic aluminum clusters
inferred← citeshttps://doi.org/10.1039/c2cp42877fopenalex-snapshot
Reliable predictions of unusual molecules
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