First-Principles Study of Selective Co2 Activation to Methanol on Pdzn/Tio2: Unveiling Zn/Pd Ratio on Catalysis Performance

Advancing Ionic Liquid Research with pSCNN: A Novel Approach for Accurate Normal Melting Temperature Predictions

First-principles study of CO 2 hydrogenation to methanol on In-Ru alloys: Revealing the influence of surface In/Ru ratio on reaction mechanism and catalyst performance

Elucidating ligand effects in rhodium(III)-catalyzed arene-alkene coupling reactions

First-Principles Study of Co2 Hydrogenation to Methanol on In-Ru Alloys: Revealing the Influence of Surface In/Ru Ratio on Reaction Mechanism and Catalyst Performance

Tunable Emission of Low-Dimensional Organic Metal Halides by Stoichiometric Ratio and Metal Center

N-Indole-substituted N-heterocyclic carbene palladium precatalysts: Synthesis, characterization and catalytic cross-couplings

Electron donor-acceptor complex-catalyzed photoredox reactions mediated by DIPEA and inorganic carbonates

A statistical influence line identification method using Bayesian regularization and a polynomial interpolating function

Preparation of Two-Dimensional Pd@Ir Nanosheets and Application in Bacterial Infection Treatment by the Generation of Reactive Oxygen Species

Theoretical Study of the [5,5] Fullertube Chlorides with the Skew-Pentagonal-Pyramidal Addition Pattern

Insights into the Mechanism of Metal-Catalyzed Transformation of Oxime Esters: Metal-Bound Radical Pathway vs Free Radical Pathway

Mechanism Investigation on Direct Conversion of Methane over a Mononuclear Rh-ZSM-5 Catalyst: Multiple Roles of CO

Hollow and highly diastereoselective face-rotating polyhedra constructed through rationally engineered facial units

Insights into the mechanism of fatty acid photodecarboxylase: A theoretical investigation

Probing biased activation of mu-opioid receptor by the biased agonist PZM21 using all atom molecular dynamics simulation

Photocathodic Protection on Stainless Steel by Heterostructured NiO/TiO2 Nanotube Array Film with Charge Storage Capability

Synthesis and evaluation of indole-substituted N-heterocyclic carbene ligands

Synthesis of Amino Acids by Base-Enhanced Photoredox Decarboxylative Alkylation of Aldimines

Scandium Tetrahedron Supported by H Anion and CN Pentaanion inside Fullerene C-80

Chemoselectivity in Gold(I)-Catalyzed Propargyl Ester Reactions: Insights From DFT Calculations

Sulfur Moiety as a Double-Edged Sword for Realizing Ultrafine Supported Metal Nanoclusters with a Cationic Nature

Key heptagon-containing metallofullerene intermediates in the LaSc2N@D-5h(6)-C-80 formation pathway: A theoretical study

Metal-catalyzed alkyne oxidation/C?H functionalization: Effects of oxidant, temperature, and metal catalyst on chemoselectivity

Density Functional Theory Study on the Formation Mechanism of Isolated-Pentagon-Rule C-100(417)Cl-28

Structure and Electronic Properties of Single Walled Nanotubes from AlAs(111) Sheets: A DFT Study

Assembled molecular face-rotating polyhedra to transfer chirality from two to three dimensions

Composition-tunable synthesis of Pt-Cu octahedral alloy nanocrystals from PtCu to PtCu3via underpotential-deposition-like process and their electro-catalytic properties

Mechanism of Lewis-acid-catalyzed intramolecular coupling of sp(3) C-H bond and alkene: A theoretical investigation

Hydrogen bonding in microsolvation: photoelectron imaging and theoretical studies on Au-x(-)-(H2O)(n) and Au-x(-)-(CH3OH)(n) (x=1, 2; n=1, 2) complexes

A Theoretical Study of the Mechanism for Allylic Ether Isomerization

High-efficiently visible light-responsive photocatalysts: Ag3PO4 tetrahedral microcrystals with exposed {111} facets of high surface energy

A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO2 (101) Sheets

Adsorption of water on single-walled TiO2 nanotube: A DFT investigation

Theoretical study of medium-sized clusters of (Al2O3)(n) - From single cage to core-shell cage

Photoelectron Imaging and Theoretical Studies of Silver Monohalides AgX(-) (X = Cl, Br, I) and AuCl(-)

The Dinitrogen-Ligated Triaurum Cation, Aurodiazenylium, Auronitrenium, Auroammonia, and Auroammonium

Surface binding on II-VI semiconductor nanoparticles: A theoretical study

Planar quinary cluster inside a fullerene cage: Synthesis and structural characterizations of Sc3NC@C80-Ih

Geometric and Electronic Structures of Hexanuclear Binary Ta/Rh Mixed Clusters

NC unit trapped by fullerenes: a density functional theory study on Sc3NC@C-2n (2n=68, 78 and 80)

Russian-doll-type metal carbide endofullerene: Synthesis, isolation, and characterization of Sc4C2@C80

Hyperpolarizabilities of Chelidamic Acid Complexes M-m(C7H3O5N)(n) (M=Cu, Ag): Theoretical Analysis

A Density Functional Study of N-Doped TiO2 Anatase Cluster

Density Functional Study of the Structural and Electronic Properties of TiP10+/0/- Clusters

Density functional study of the structural and electronic properties of TiP10 +/0/- clusters

DFT studies on gas-phase reactions mechanism of (M2O5)(m=1,2)(+) (M = V, Nb, Ta) and C2H4

DFT studies on gas-phase reactions mechanism of (M2O5)m=1,2+ (M = V, Nb, Ta) and C2H4

THEORETICAL STUDY OF NITROGEN MONOXIDE ADSORPTION ON RHODIUM CLUSTERS AT DIFFERENT SITES

Theoretical Study on the Electronic Structures of Small TinNm (n + m=5, 6) Clusters

Structures and electronic properties of M2C2@C 78 (M = Ti, Zr, Hf): A density functional theory study

A theoretical exploration of the interaction of adsorptive molecules with the ZnS clusters

Synthesis of a Dy@C-82 derivative bearing a single phosphorus substituent via a zwitterion approach

Comparative spectroscopic and reactivity studies of Sc3-xy xN@C80 (x = 0-3)

CVD reactions of TiCl4 with ammonia: a quantum chemical study

Theoretical studies on third-order nonlinear optical property of (ZnS)6-12 clusters

Theoretical studies on third-order nonlinear optical property

Size effect of encaged clusters on the exohedral chemistry of endohedral fullerenes: A case study on the pyrrolidino reaction of ScxGd3-xN@C-80 (x=0-3)

Unprecedented μ4-C26- anion in Sc 4C2@C80

Geometric structures and magnetic analysis of manganese clusters Mn-5 and Mn-6

Electronic structure and redox properties of the open-shell metal-carbide endofullerene Sc3C2@C80: A density functional theory investigation

Density functional theory study of mixed transition-metal clusters Nb2Rh2

Density functional theory study of the clusters: TixNy

Reduction of nitric oxide over rutile-supported Cu surfaces: A quantum chemical study

Polyhedral molecular orbital theory to niobium clusters and metal complex

DFT study of inserted cluster modeling of rutile TiO2(110) surface

Niobium cluster structural stability and energetic: calculations and simulations

Density functional study of small (NiTi)x clusters with x=1-3

A density functional study of small (NiTi)(x) clusters with x=1-3

Ti2C80 is more likely a titanium carbide endohedral metallofullerene (Ti2C2)@C-78

Calculations of solvation free energies of NH2-, NH3 and NH4+ by using the discrete-continuum model

Electronie structure studies of transition metal clusters (TiNi)(x)

Geometry Structures and Bonding Rule for Nanoclusters NinZrn(n=3-5)

Interatomic potentials for NiZr alloys from experimental and Ab initio calculations

Copper cluster structural stablity and energetic - Calculations and simulations

A theoretical study on geometric structures and electronic properties of cluster ions TinPm+

Theoretical study on geometric structures and electronic properties of cluster ions TinPm+

A Theoretical Study on Geometric Structures and Electronic Properties of Cluster Ions TinP+m