Neural network potential-energy surfaces for atomistic simulations
J Behler - Chemical Modelling: Applications and Theory, 2010 - books.google.com
Studying chemical reactions in computer simulations requires a reliable description of the
atomic interactions. While for systems of moderate size precise electronic structure …
atomic interactions. While for systems of moderate size precise electronic structure …
Optical and morphological properties of DCM thin films co-doped of Znq2 by PVD: Theoretical and experimental investigations
In this article, new experimental results of the morphological and optical properties of thin
films of 4-(dicyanomethylene)-2-methyl-6-(4-dimethylaminostyryl)-4H-pyran co-doped by 8 …
films of 4-(dicyanomethylene)-2-methyl-6-(4-dimethylaminostyryl)-4H-pyran co-doped by 8 …
Diagnostic and control of linear and nonlinear optical effects in selected self-assembled metallophthalocyanine chlorides nanostructures
In this paper we described a new self-assembly phenomenon of the metallophthalocyanine
chlorides nanostructures and its influence on the linear optical properties as well as the …
chlorides nanostructures and its influence on the linear optical properties as well as the …
DFT studies on thiophene acetylide Ru (II) complexes for nonlinear optics: Structure–function relationships and solvent effects
PJ Mendes, TJL Silva, AJP Carvalho… - Journal of Molecular …, 2010 - Elsevier
Density functional theory (DFT) calculations were employed to investigate the second-order
nonlinear optical (SONLO) properties of η5-monocyclopentadienylruthenium (II) thiophene …
nonlinear optical (SONLO) properties of η5-monocyclopentadienylruthenium (II) thiophene …
Experimental and Theoretical Investigations on Quadratic and Cubic Optical Nonlinearities of Cu (II), Co (II), Cd (II), Hg (II), Mn (II), and Zn (II) Transition Metal …
H Belahlou, A Karakas, K Waszkowska… - Crystal Growth & …, 2023 - ACS Publications
A series of Cu (II), Co (II), Cd (II), Hg (II), Mn (II), and Zn (II) complexes (1–6) of (1-methyl-1 H-
imidazol-2-yl)(phenyl) methanone ligand (L) have been prepared and structurally …
imidazol-2-yl)(phenyl) methanone ligand (L) have been prepared and structurally …
Interpreting the first-order electronic hyperpolarizability for a series of octupolar push–pull triarylamine molecules containing trifluoromethyl
In this present paper, we investigate the relationship between the dynamic first-order
hyperpolarizability (DFH, or βHRS) of a triarylamine core bearing two 3, 3′-bis …
hyperpolarizability (DFH, or βHRS) of a triarylamine core bearing two 3, 3′-bis …
Yüksek Lisans Tezi
IIMD İSLAMCILIK, İIM CEMİYETİ - 2008 - search.proquest.com
TC BALIKESİR ÜNİVERSİTESİ SOSYAL BİLİMLER ENSTİTÜSÜ TARİH ANABİLİM DALI II.
MEŞRUTİYET DÖNEMİNDE İSLAMCILIK Page 1 TC BALIKESİR ÜNİVERSİTESİ SOSYAL …
MEŞRUTİYET DÖNEMİNDE İSLAMCILIK Page 1 TC BALIKESİR ÜNİVERSİTESİ SOSYAL …
N, N-Dimethylaniline and 1-(trifluoromethyl) benzene-functionalized tetrakis (ethynyl) pyrenes: synthesis, photophysical, electrochemical and computational studies
We have synthesized a series of tetrakis (ethynyl) pyrenes functionalized with N, N-
dimethyaniline and 1-(trifluoromethyl) benzene as a peripheral electron-donor and electron …
dimethyaniline and 1-(trifluoromethyl) benzene as a peripheral electron-donor and electron …
Switchable Nonlinear Optical Properties of η5-Monocyclopentadienylmetal Complexes: A DFT Approach
PJ Mendes, TJL Silva, MH Garcia… - Journal of chemical …, 2012 - ACS Publications
Density functional theory (DFT) calculations have been carried out to investigate the
switching of the second-order nonlinear optical (NLO) properties of η5 …
switching of the second-order nonlinear optical (NLO) properties of η5 …
Synthesis, spectroscopic studies and quadratic nonlinear optical characterisation of methoxy and aldehyde-substituted calix [4] arene
5, 17-Di-tert-butyl-11, 23-diformyl-26, 28-dimethoxycalix [4] arene-25, 27-diol (1) has been
synthesised, and then characterised via elemental analysis, X-ray diffraction and MALDI …
synthesised, and then characterised via elemental analysis, X-ray diffraction and MALDI …