☆ 4.6 Article

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

MOLECULES (2021)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Review Chemistry, Multidisciplinary

Carbo[n]helicenes Restricted to Enantiomerize: An Insight into the Design Process of Configurationally Stable Functional Chiral PAHs

Prince Ravat

Summary: The interconversion of enantiomers is a key stereodynamic feature of carbo[n]helicenes, with the Gibbs activation energy determining their configurational stability. This minireview provides an overview of the mechanism, recent developments, and factors affecting the enantiomerization of [n]helicenes, aiming to accelerate the design process of configurationally stable functional chiral molecules based on helicene substructures. Additionally, misconceptions and irregularities in the recent literature on terms such as racemization and enantiomerization, as well as the calculation of activation parameters for [n]helicenes and related compounds, are addressed.

CHEMISTRY-A EUROPEAN JOURNAL (2021)

添加到收藏夹

Article Chemistry, Physical

Exploration of Free Energy Surface and Thermal Effects on Relative Population and Infrared Spectrum of the Be6B11- Fluxional Cluster

Carlos Emiliano Buelna-Garcia et al.

Summary: The study investigates the distribution of entropy-driven isomers on Be6B11- clusters and the impact of temperature on their spectroscopy and relative populations. By using genetic algorithms and density functional theory, researchers locate the global minimum and explore low-energy structures, while considering thermodynamic properties and Boltzmann factors for determining temperature-dependent relative populations. The methodology shows that entropy and temperature play essential roles in determining the global minimum and the composition of infrared spectra at finite temperature.

MATERIALS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be4B8 Cluster at Different Temperatures

Carlos Emiliano Buelna-Garcia et al.

Summary: The study reveals the energetic ordering of structures and the transition state structures as a function of temperature indicate a change from endergonic to exergonic reaction type at 739 K.

MOLECULES (2021)

添加到收藏夹

Review Biotechnology & Applied Microbiology

A critical review of copper nanoclusters for monitoring of water quality

Yu-Syuan Lin et al.

Summary: Copper nanoclusters with core size smaller than 2 nm have unique fluorescence characteristics, making them attractive for sensor development. Despite their advantages, issues such as low quantum yield and oxidation remain challenges. Strategies to overcome these challenges and integrate copper nanoclusters with portable microsystems are suggested for broader sensing applications.

SENSORS AND ACTUATORS REPORTS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Calculation of absolute molecular entropies and heat capacities made simple

Philipp Pracht et al.

Summary: The study proposes a fully automated composite scheme for accurate calculation of molecular entropies, utilizing a combination of density-functional theory, semi-empirical methods, and force-field approximations. Extensive testing reveals unprecedented accuracy and reliability of the scheme, with potential applications in calculating free energy differences in chemical reactions.

CHEMICAL SCIENCE (2021)

添加到收藏夹

Article Chemistry, Physical

Systematic cluster growth: a structure search method for transition metal clusters

Peter L. Rodriguez-Kessler et al.

Summary: The systematic cluster growth (SCG) method is a biased structure search strategy for investigating the structural evolution and growth pattern of transition metal clusters. It requires a relatively low number of evaluations for global minima localization on the potential energy surface, making it suitable for first-principles calculations.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Photoresponsive Propeller-like Chiral AIE Copper(I) Clusters

Yu-Jin Kong et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

1H NMR of paramagnetic Dy3+ complex with DTPA-amide p-xylylenecyclophane; possible probing action toward D-histidine and histamine

Rosa Elena Navarro et al.

POLYHEDRON (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Theoretical study of (TM)FeO3 (TM=3d transition metals) molecular clusters

Abdul Majid et al.

JOURNAL OF NANOPARTICLE RESEARCH (2020)

添加到收藏夹

Article Chemistry, Physical

Thermochemical behavior of sorghum procyanidin trimers with C4-C8 and C4-C6 interflavan bonds in the reaction with superoxide anion radical and H2O2-forming NADH-oxidase flavoenzyme

Ana Maria Mendoza-Wilson et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2020)

添加到收藏夹

Article Nanoscience & Nanotechnology

First-Principles Design of Cu12shellFecore Core-Shell Clusters Assembled with K3O into Hexameric Rings: Implications for Gas-Storage Materials

Keisuke Takahashi

ACS APPLIED NANO MATERIALS (2020)

添加到收藏夹

Article Chemistry, Physical

Eyringpy: A program for computing rate constants in the gas phase and in solution

Eugenia Dzib et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2019)

添加到收藏夹

Article Chemistry, Physical

Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13

Takeshi Iwasa et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Li2B24: the simplest combination for a three-ring boron tube

Xue Dong et al.

NANOSCALE (2019)

添加到收藏夹

Proceedings Paper Computer Science, Interdisciplinary Applications

Ab initio density-functional studies of 13-atom Cu and Ag clusters

Dil K. Limbu et al.

RECENT DEVELOPMENTS IN COMPUTER SIMULATION STUDIES IN CONDENSED MATTER PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Temperature and isomeric effects in nanoclusters

Valeri G. Grigoryan et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Li2B12 and Li3B12: Prediction of the Smallest Tubular and Cage-like Boron Structures

Xue Dong et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Revisiting the racemization mechanism of helicenes

Jorge Barroso et al.

CHEMICAL COMMUNICATIONS (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Structure and Bonding in CE5- (E=Al-Tl) Clusters: Planar Tetracoordinate Carbon versus Pentacoordinate Carbon

Estefania Ravell et al.

CHEMISTRY-AN ASIAN JOURNAL (2018)

添加到收藏夹

Article Multidisciplinary Sciences

Assigning the absolute configuration of single aliphatic molecules by visual inspection

Daniel Ebeling et al.

NATURE COMMUNICATIONS (2018)

添加到收藏夹

Article Materials Science, Multidisciplinary

Probing the activity of Ni13, Cu13, and Ni12Cu clusters towards the ammonia decomposition reaction by density functional theory

Shuangjing Chen et al.

JOURNAL OF MATERIALS SCIENCE (2017)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Structure and Bonding of Alkali-Metal Pentalenides

Jorge Barroso et al.

ORGANOMETALLICS (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Chiral Peropyrene: Synthesis, Structure, and Properties

Wenlong Yang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

添加到收藏夹

Article Chemistry, Physical

Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n=2-15): a density functional theory investigation

Anderson S. Chaves et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Physics, Multidisciplinary

A theoretical study of the lowest-energy PtPd co-doped silicon clusters: Chirality and fluxional transformation

Peng Lv et al.

PHYSICS LETTERS A (2017)

添加到收藏夹

Review Chemistry, Physical

Synthesis, optical properties and applications of light-emitting copper nanoclusters

Zhenguang Wang et al.

NANOSCALE HORIZONS (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

E3M3 + ( E = C-Pb, M = Li-Cs) Clusters: The Smallest Molecular Stars

Maryel Contreras et al.

CHEMISTRY-A EUROPEAN JOURNAL (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Coaxial Triple-Layered versus Helical Be6B11- Clusters: Dual Structural Fluxionality and Multifold Aromaticity

Jin-Chang Guo et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

添加到收藏夹

Article Chemistry, Physical

Insight into size dependence of C2 oxygenate synthesis from syngas on Cu cluster: The effect of cluster size on the selectivity

Riguang Zhang et al.

APPLIED SURFACE SCIENCE (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Cu and Cu-Based Nanoparticles: Synthesis and Applications in Review Catalysis

Manoj B. Gawande et al.

CHEMICAL REVIEWS (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

How Many Water Molecules Does it Take to Dissociate HCl?

Alba Vargas-Caamal et al.

CHEMISTRY-A EUROPEAN JOURNAL (2016)

添加到收藏夹

Article Chemistry, Physical

Molecular structures, charge distributions, and vibrational analyses of the tetracoordinate Cu(II), Zn(II), Cd(II), and Hg(II) bromide complexes of p-toluidine investigated by density functional theory in comparison with experiments

Tayyibe Bardakci et al.

JOURNAL OF MOLECULAR STRUCTURE (2016)

添加到收藏夹

Article Chemistry, Physical

How strong are the metallocene-metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene

Alba Vargas-Caamal et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Trends in the Reactivity of Molecular O2 with Copper Clusters: Influence of Size and Shape

Estefania Fernandez et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

添加到收藏夹

Article Chemistry, Physical

Planar tetracoordinate carbons with a double bond in CAl3E clusters

Zhong-hua Cui et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

The rich and complex potential energy surface of the ethanol dimer

Alba Vargas-Caamal et al.

THEORETICAL CHEMISTRY ACCOUNTS (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

[B30]-: A Quasiplanar Chiral Boron Cluster

Wei-Li Li et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

Structural Evolution of Small Gold Clusters Doped by One and Two Boron Atoms

Rafael Grande-Aztatzi et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)

添加到收藏夹

Article Chemistry, Physical

In Quest of Strong Be-Ng Bonds among the Neutral Ng-Be Complexes

Sudip Pan et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

添加到收藏夹

Article Chemistry, Physical

Potential Energy Surfaces of WC6 Clusters in Different Spin States

C. Z. Hadad et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

Nanothermodynamics of metal nanoparticles

Zhen Hua Li et al.

CHEMICAL SCIENCE (2014)

添加到收藏夹

Review Chemistry, Physical

Global optimization of clusters using electronic structure methods

Sven Heiles et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)

添加到收藏夹

Article Chemistry, Physical

Optical and magnetic properties of Cu-doped 13-atom Ag nanoclusters

Yi Rao et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2013)

添加到收藏夹

Article Physics, Condensed Matter

Ab initio random structure search for 13-atom clusters of fcc elements

J. P. Chou et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2013)

添加到收藏夹

Review Chemistry, Multidisciplinary

Challenges for Density Functional Theory

Aron J. Cohen et al.

CHEMICAL REVIEWS (2012)

添加到收藏夹

Review Chemistry, Multidisciplinary

Sub-nanometre sized metal clusters: from synthetic challenges to the unique property discoveries

Yizhong Lu et al.

CHEMICAL SOCIETY REVIEWS (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

Stefan Grimme

CHEMISTRY-A EUROPEAN JOURNAL (2012)

添加到收藏夹

Article Chemistry, Physical

Icosahedral to double-icosahedral shape transition of copper clusters

Minglong Jiang et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

Alloy tetrahexahedral Pd-Pt catalysts: enhancing significantly the catalytic activity by synergy effect of high-index facets and electronic structure

Yu-Jia Deng et al.

CHEMICAL SCIENCE (2012)

添加到收藏夹

Article Chemistry, Physical

Assessment of B3LYP combined with various ECP basis sets for systems containing Pd, Sn, and Pb

Piotr Matczak

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2012)

添加到收藏夹

Article Chemistry, Physical

Optical absorption of small copper clusters in neon: Cun, (n=1-9)

S. Lecoultre et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Optics

Interplay between geometrical and electronic stability of neutral and anionic Cu13 clusters: a first-principles study

Q. Zeng et al.

EUROPEAN PHYSICAL JOURNAL D (2010)

添加到收藏夹

Article Chemistry, Physical

Probing the structural evolution of CuN-, N=9-20, through a comparison of computed electron removal energies and experimental photoelectron spectra

M. Yang et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Symmetry Numbers for Rigid, Flexible, and Fluxional Molecules: Theory and Applications

Michael K. Gilson et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

添加到收藏夹

Article Chemistry, Physical

Silver Nanoclusters: Single-Stage Scaleable Synthesis of Monodisperse Species and Their Chirooptical Properties

Nicole Cathcart et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

One Step Synthesis of the Smallest Photo luminescent and Paramagnetic PVP-Protected Gold Atomic Clusters

Beatriz Santiago Gonzalez et al.

NANO LETTERS (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

Oxygen Electroreduction Catalyzed by Gold Nanoclusters: Strong Core Size Effects

Wei Chen et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)

添加到收藏夹

Article Chemistry, Physical

Density functional study on cage and noncage (Fe2O3)n clusters

Xun-Lei Ding et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Chemistry, Physical

Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2 ≤ N ≤ 75

Masahiro Itoh et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Review Chemistry, Physical

Developing paradigms of chemical bonding: adaptive natural density partitioning

Dmitry Yu. Zubarev et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Multidisciplinary

Structures, rugged energetic landscapes, and nanothermodynamics of Aln (2 ≤ n ≤ 65) particles

Zhen Hua Li et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)

添加到收藏夹

Article Chemistry, Physical

Symmetry numbers and chemical reaction rates

Antonio Fernandez-Ramos et al.

THEORETICAL CHEMISTRY ACCOUNTS (2007)

添加到收藏夹

Article Chemistry, Physical

Density functional study of the structure and properties of Cu9 and Cu9-

Patrizia Calaminici et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

添加到收藏夹

Article Chemistry, Physical

Density functional theory optimized basis sets for gradient corrected functionals:: 3d transition metal systems

Patrizia Calaminici et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Materials Science, Multidisciplinary

Structures of 13-atom clusters of fcc transition metals by ab initio and semiempirical calculations

R. C. Longo et al.

PHYSICAL REVIEW B (2006)

添加到收藏夹

Article Chemistry, Physical

Molecular structure and bonding of copper cluster monocarbonyls CunCO (n=1-9)

A Poater et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

添加到收藏夹

Article Materials Science, Multidisciplinary

First principles studies on the growth of small Cu clusters and the dissociative chemisorption of H2 -: art. no. 155436

GH Guvelioglu et al.

PHYSICAL REVIEW B (2006)

添加到收藏夹

Article Chemistry, Physical

Nearly monodisperse Cu2O and CuO nanospheres:: Preparation and applications for sensitive gas sensors

JT Zhang et al.

CHEMISTRY OF MATERIALS (2006)

添加到收藏夹

Article Chemistry, Physical

Structure and shape variations in intermediate-size copper clusters

ML Yang et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Physics, Applied

Growth behaviors and electronic structures of Na and Cu nanoclusters:: The role of sp-d hybridization

M Itoh et al.

INTERNATIONAL JOURNAL OF MODERN PHYSICS B (2005)

添加到收藏夹

Article Chemistry, Physical

Search for the Lin0/+1/-1 (n=5-7) lowest-energy structures using the ab initio Gradient Embedded Genetic Algorithm (GEGA).: Elucidation of the chemical bonding in the lithium clusters

AN Alexandrova et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

添加到收藏夹

Review Physics, Multidisciplinary

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

F Baletto et al.

REVIEWS OF MODERN PHYSICS (2005)

添加到收藏夹

Article Physics, Multidisciplinary

Evolution of small copper clusters and dissociative chemisorption of hydrogen

GH Guvelioglu et al.

PHYSICAL REVIEW LETTERS (2005)

添加到收藏夹

Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Optics

Copper clusters: electronic effect dominates over geometric effect

M Kabir et al.

EUROPEAN PHYSICAL JOURNAL D (2004)

添加到收藏夹

Article Physics, Multidisciplinary

Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids

JM Tao et al.

PHYSICAL REVIEW LETTERS (2003)

添加到收藏夹

Review Multidisciplinary Sciences

Surface plasmon subwavelength optics

WL Barnes et al.

NATURE (2003)

添加到收藏夹

Article Chemistry, Physical

Characterization of copper clusters through the use of density functional theory reactivity descriptors

P Jaque et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

Structure and stability of small copper clusters

K Jug et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

Theoretical study of Cu-Au nanoalloy clusters using a genetic algorithm

S Darby et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.