Thermally accessible triplet state of π-nucleophiles does exist. Evidence from first principles study of ethylene interaction with copper species

Transition Metal-Mediated Direct CH Arylation of Heteroarenes Involving Aryl Radicals

(2014) Hélène Bonin et al.   ADVANCED SYNTHESIS & CATALYSIS

The singlet–triplet energy splitting of π-nucleophiles as a measure of their reaction rate with electrophilic partners

(2014) Sergey V. Bondarchuk et al.   CHEMICAL PHYSICS LETTERS

On the physical meaning of the activation energy of a chemical reaction

(2014) K. K. Kalninsh et al.   DOKLADY CHEMISTRY

Twisted Triplet Ethylene: Anharmonic Frequencies and Spectroscopic Parameters for C2H4, C2D4, and 13C2H4

(2014) Xiao Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

State-Dependent Global and Local Electrophilicity of the Aryl Cations

(2014) Sergey V. Bondarchuk et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Study of Relationships between Structural, Optical, Energetic, and Magnetic Properties and Reactivity Parameters of Benzidine and Its Oxidized Forms

(2014) Sergey V. Bondarchuk et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic descriptors for analytical use of the benzidine-based compounds and the mechanism of oxidative coupling of anilines

(2014) Sergey V. Bondarchuk et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

DFT Prediction of Oxygen Reduction Reaction on Palladium–Copper Alloy Surfaces

(2014) Yao Sha et al.   ACS Catalysis

The Photocatalyzed Meerwein Arylation: Classic Reaction of Aryl Diazonium Salts in a New Light

(2013) Durga Prasad Hari et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical study of the triplet state aryl cations recombination: A possible route to unusually stable doubly charged biphenyl cations

(2013) Sergey V. Bondarchuk et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ab Initiomolecular dynamics study of ethylene adsorption onto Si(001) surface: Short-time fourier transform analysis of structural coordinate autocorrelation function

(2013) Yung Ting Lee et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

(2013) Tian Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Insights into Propranolol Adsorption on TiO2: Spectroscopic and Molecular Modeling Study

(2013) Cong Ye et al.   Journal of Physical Chemistry C

C═C, C≡C, and C═O Bond Activation by Coinage Metal Cations in ZSM-5 Zeolites: Quantitative Charge Transfer Resolution

(2013) Paweł Kozyra et al.   Journal of Physical Chemistry C

Principles of phosphorescent organic light emitting devices

(2013) Boris Minaev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DFT studies of structural and some spectral parameters of copper(II) complexes with N,N,N′,N″-tetrakis (2-hydroxyethyl/propyl) ethylenediamine and tris(2-hydroxyethyl)amine

(2013) Rakesh Kumar et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Density functional theory study of ethylene adsorption on clean anatase TiO2 (001) surface

(2013) Ganes Shukri et al.   SURFACE SCIENCE

Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn)

(2013) Stephen J. Geier et al.   Chemical Science

Recent Applications of Organic Dyes as Photoredox Catalysts in Organic Synthesis

(2013) David A. Nicewicz et al.   ACS Catalysis

Adsorption dynamics of ethylene on Si(001)

(2012) M. A. Lipponer et al.   JOURNAL OF CHEMICAL PHYSICS

Singlet/triplet phenyl cations and benzyne from the photodehalogenation of some silylated and stannylated phenyl halides

(2012) Stefano Protti et al.   Chemical Science

Density functional study of ortho-substituted phenyl cations in polar medium and in the gas phase

(2011) Sergey V. Bondarchuk et al.   CHEMICAL PHYSICS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Infrared Spectra of Rh Atom Reaction Products with C2H2: The HRhCCH, RhCCH, RhCCH2, and Rh-η2-C2H2Molecules

(2011) Xuefeng Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ethylene adsorption on regularly stepped copper surface: C2H4 on Cu(210)

(2011) Daichi Yamazaki et al.   SURFACE SCIENCE

A study of Cu(I)-ethylene complexation for olefin-paraffin separation

(2010) Joseph Chen et al.   AICHE JOURNAL

On the Dewar-Chatt-Duncanson Model for Catalytic Gold(I) Complexes

(2010) Nicola Salvi et al.   CHEMISTRY-A EUROPEAN JOURNAL

Vibrational characterization of ethylene adsorption and its thermal evolution on Si(001)-(2×1): Identification of majority and minority species

(2010) Krassimir L. Kostov et al.   JOURNAL OF CHEMICAL PHYSICS

About possibility of the triplet mechanism of the Meerwein reaction

(2010) Sergey V. Bondarchuk et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Infrared Spectra of HC≡C−MH and M-η2-(C2H2) Produced in Reactions of Laser-Ablated Group 5 Transition-Metal Atoms with Acetylene

(2010) Han-Gook Cho et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adsorption of Ethylene on Neutral, Anionic, and Cationic Gold Clusters

(2010) Andrey Lyalin et al.   Journal of Physical Chemistry C

Structure and spectral properties of phenyldiazonium tetrachlorocuprate (II)

(2010) B. F. Minaev et al.   RUSSIAN JOURNAL OF APPLIED CHEMISTRY

DFT study of electronic properties, structure and spectra of aryl diazonium cations

(2009) Boris F. Minaev et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets

(2009) Sammer M. Tekarli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ethylene adsorption on cationic surfactant modified zeolite NaY

(2009) Nopbhasinthu Patdhanagul et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Atomic energy in the 'Atoms in Molecules' theory and its use for solving chemical problems

(2009) I S Bushmarinov et al.   RUSSIAN CHEMICAL REVIEWS

Role of triplet states of aryldiazonium cations in the Meerwein reaction

(2009) B. F. Minaev et al.   RUSSIAN JOURNAL OF APPLIED CHEMISTRY

Infrared Spectra of HCC-MH and M−η2-(C2H2) from Reactions of Laser-Ablated Group- 4 Transition-Metal Atoms with Acetylene

(2008) Han-Gook Cho et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Heats of Formation of Triplet Ethylene, Ethylidene, and Acetylene†

(2007) Minh Tho Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A