Quantum chemical benchmark energy and geometry database for molecular clusters and complex molecular systems (www. begdb. com): a users manual and …
Our previous benchmark CCSD (T)/complete basis set limit calculations were collected into
a database named begdb-Benchmark Energy and Geometry DataBase. Web-based …
a database named begdb-Benchmark Energy and Geometry DataBase. Web-based …
Ultrafast time-resolved broadband fluorescence studies of the benzene-tetracyanoethylene complex: solvation, vibrational relaxation, and charge recombination …
CC Chiu, CC Hung, CL Chen… - The Journal of Physical …, 2013 - ACS Publications
The charge-transfer (CT) state relaxation dynamics of the benzene-tetracyanoethylene (BZ–
TCNE) complex was studied with broadband ultrafast time-resolved fluorescence …
TCNE) complex was studied with broadband ultrafast time-resolved fluorescence …
A DFT study of H-isomerisation in alkoxy-, alkylperoxy-and alkyl radicals: Some implications for radical chain reactions in polymer systems
Intramolecular 1-n H-shift (n= 2, 3… 7) reactions in alkoxy, alkyl and peroxy radicals were
studied by density functional theory (DFT) at the B3LYP/6-311+ G∗∗ level and compared …
studied by density functional theory (DFT) at the B3LYP/6-311+ G∗∗ level and compared …
MP2 and DFT study of IR spectra of TCNE‐methylsubstituted benzene complexes: Is charge transfer important?
O Kysel, Š Budzák, P Mach… - International Journal of …, 2010 - Wiley Online Library
The second-order Møller–Plesset (MP2) and density functional theory (DFT; B3LYP, B3LYP-
D) approaches show that the CN (and also CAC) stretching IR vibrations are relatively small …
D) approaches show that the CN (and also CAC) stretching IR vibrations are relatively small …
Theoretical analysis of charge-transfer electronic spectra of methylated benzenes—TCNE complexes including solvent effects: approaching experiment
The paper brings new accurate theoretical description of charge-transfer (CT) electronic
spectra of a complete series of methylated benzenes–tetracyanoethylene (N MB-TCNE) …
spectra of a complete series of methylated benzenes–tetracyanoethylene (N MB-TCNE) …
Ultrafast Charge Recombination Dynamics in Ternary Electron Donor–Acceptor Complexes: (Benzene)2-Tetracyanoethylene Complexes
CC Chiu, CC Hung, PY Cheng - The Journal of Physical Chemistry …, 2016 - ACS Publications
The charge-transfer (CT) state relaxation dynamics of the binary (1: 1) and ternary (2: 1)
benzene/tetracyanoethylene (BZ/TCNE) complexes are reported. Steady-state and ultrafast …
benzene/tetracyanoethylene (BZ/TCNE) complexes are reported. Steady-state and ultrafast …
Theoretical study (CC2, DFT and PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions
A set of representative DFT and wavefunction based theoretical approaches have been
used to study ionization potentials and, predominantly, electronic charge transfer transitions …
used to study ionization potentials and, predominantly, electronic charge transfer transitions …
Theoretical study of electronic absorptions in aminopyridines–TCNE CT complexes by quantum chemical methods, including solvent
P Mach, G Juhász, O Kyseľ - Journal of molecular modeling, 2013 - Springer
The geometric and electronic structure of donor-acceptor complexes of TCNE with aniline, o-
, m-and p-aminopyridines and pyridine has been studied in gas phase and in solution using …
, m-and p-aminopyridines and pyridine has been studied in gas phase and in solution using …
Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation
Š Budzák, P Mach, G Juhasz - Computational and Theoretical Chemistry, 2015 - Elsevier
Thermodynamic characteristics of charge transfer complexes formed between both mono
and bicyclic thioamides as donors and tetracyanoethylene have been studied by selected …
and bicyclic thioamides as donors and tetracyanoethylene have been studied by selected …
A computational study of the succinimide derivative surfactant
K Kovalchuk, M Landman… - Journal of dispersion …, 2013 - Taylor & Francis
Density functional theory of calculations was used to optimize the molecular structures of a
succinimide surfactant at B3LYP/6-311 level. The interaction of the surfactant with water …
succinimide surfactant at B3LYP/6-311 level. The interaction of the surfactant with water …