• Piri Keşif Aracı

1.  sayfa ve
1
5-Methylhydantoin: From isolated molecules in a low-temperature Aaon matrix to solid state polymorphs characterization
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
İstanbul Kültür Üniversitesi
Yıl :
2017
The Journal of Physical Chemistry A
Yayıncı Web Sitesi
Kaydet
The molecular structure, vibrational spectra and photochemistry of 5-methylhydantoin (C4H6N2O2; 5-MH) were studied by matrix isolation infrared spectroscopy and theoretical calculations at the DFT(B3LYP)/6-311++G(d,p) theory level. The natural bond orbital (NBO) analysis approach was used to study in detail the electronic structure of the minimum energy structure of 5-MH, namely the specific characteristics of the σ and π electronic systems of the molecule and the stabilizing orbital interactions. UV irradiation of 5-MH isolated in argon matrix resulted in its photofragmentation through a single photochemical pathway, yielding isocyanic acid, ethanimine, and carbon monoxide, thus following a pattern already observed before for the parent hydantoin and 1-methylhydantoin molecules. The investigation of the thermal properties of 5-MH was undertaken by differential scanning calorimetry (DSC), polarized light thermal microscopy (PLTM) and Raman spectroscopy. Four different polymorphs of 5-MH were identified. The crystal structure of one of the polymorphs, for which it was possible to grow up suitable crystals, was determined by X-ray diffraction (XRD). Two of the additional polymorphs were characterized by powder XRD, which confirmed the molecules pack in different crystallographic arrangements.
Anahtar Kelimeler : Article
Sınıflandırma :
2
Development of the reaxff reactive force field for inherent point defects in the si/silica system
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Nadire Nayir , Adri C. T. Van Duin , Şakir Erkoç
Yıl :
2019
The Journal of Physical Chemistry A
Yayıncı Web Sitesi
Kaydet
We redeveloped the ReaxFF force field parameters for Si/O/H interactions that enable molecular dynamics (MD) simulations of Si/SiO2 interfaces and O diffusion in bulk Si at high temperatures, in particular with respect to point defect stability and migration. Our calculations show that the new force field framework (ReaxFF(present)), which was guided by the extensive quantum mechanical-based training set, describes correctly the underlying mechanism of the O-migration in Si network, namely, the diffusion of O in bulk Si occurs by jumping between the neighboring bond-centered sites along a path in the (110) plane, and during the jumping, O goes through the asymmetric transition state at a saddle point. Additionally, the ReaxFF(present) predicts the diffusion barrier of O-interstitial in the bulk Si of 64.8 kcal/mol, showing a good agreement with the experimental and density functional theory values in the literature. The new force field description was further applied to MD simulations addressing O diffusion in bulk Si at different target temperatures ranging between 800 and 2400 K. According to our results, 0 diffusion initiates at the temperatures over 1400 K, and the atom diffuses only between the bond-centered sites even at high temperatures. In addition, the diffusion coefficient of O in Si matrix as a function of temperature is in overall good agreement with experimental results. As a further step of the force field validation, we also prepared amorphous SiO2 (a-SiO2) with a mass density of 2.21 gr/cm(3), which excellently agrees with the experimental value of 2.20 gr/cm(3), to model a-SiO2/Si system. After annealing the a-SiO2/Si system at high temperatures until below the computed melting point of bulk Si, the results show that ReaxFF(present) successfully reproduces the experimentally and theoretically defined diffusion mechanism in the system and succeeded in overcoming the diffusion problem observed with Reax(FFsiOH)(2010), which results in O diffusion in the Si substrate even at the low temperature such as 300 K.
Anahtar Kelimeler : article
Cilt: 123
Sayı: 19
ISSN: 1089-5639
Sınıflandırma :
3
His Arrows and His Targets: A Tribute to Vincenzo Aquilanti
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Piergiorgio Casavecchia , Franco Vecchiocattivi , Roger W. Anderson , Toshio Kasai
Konu :
Physical and Theoretical Chemistry
Yıl :
2009
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp909774c
ISSN: 1089-5639
Sayı: 52
Cilt: 113
Sayfa: 14181-14183
4
Time-Resolved Gas-Phase Kinetic, Quantum Chemical and RRKM Studies of Reactions of Silylene with Cyclic Ethers
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Rosa Becerra , J. Pat Cannady , Olivia Goulder , Robin Walsh
Konu :
Physical and Theoretical Chemistry
Yıl :
2010
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp908289h
ISSN: 1089-5639
Sayı: 2
Cilt: 114
Sayfa: 784-793
5
Comparison of G3 and G4 Theories for Radical Addition and Abstraction Reactions
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Ching Yeh Lin , Jennifer L. Hodgson , Mansoor Namazian , Michelle L. Coote
Konu :
Physical and Theoretical Chemistry
Yıl :
2009
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp900649j
ISSN: 1089-5639
Sayı: 15
Cilt: 113
Sayfa: 3690-3697
6
Study of Pentafluoroethane and its Thermal Decomposition Using UV Photoelectron Spectroscopy and Ab Initio Molecular Orbital Calculations
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
G. Copeland , E. P. F. Lee , J. M. Dyke , W. K. Chow , D. K. W. Mok , F. T. Chau
Konu :
Physical and Theoretical Chemistry
Yıl :
2010
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp909681s
ISSN: 1089-5639
Sayı: 4
Cilt: 114
Sayfa: 1816-1825
7
Spectroscopic Investigation of the Multiphoton Photolysis Reactions of Bromomethanes (CHBr3, CHBr2Cl, CHBrCl2, and CH2Br2) at Near-Ultraviolet Wavelengths†
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Shi-Xing Yang , Guang-Yi Hou , Jian-Hang Dai , Chih-Hsuan Chang , Bor-Chen Chang
Konu :
Physical and Theoretical Chemistry
Yıl :
2010
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp909875k
ISSN: 1089-5639
Sayı: 14
Cilt: 114
Sayfa: 4785-4790
8
Molecular Dynamics Simulations of Methane Hydrate Decomposition†
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Evgeniy M. Myshakin , Hao Jiang , Robert P. Warzinski , Kenneth D. Jordan
Yıl :
2009
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp807208z
ISSN: 1089-5639
Sayı: 10
Cilt: 113
Sayfa: 1913-1921
9
Proton Effects on Diazafluorene Derivatives with Sulfur-Rich Substituents, a Structural, Spectroscopic and Theoretical Study
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Lei Yu , Qin-Yu Zhu , Yong Zhang , Zhi-Xin Lei , Gai-Yan Niu , Jie Dai
Yıl :
2008
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp8073283
ISSN: 1089-5639
Sayı: 51
Cilt: 112
Sayfa: 13672-13678
10
Bond Paths and van der Waals Interactions in Orpiment, As2S3
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
G. V. Gibbs , A. F. Wallace , R. Zallen , R. T. Downs , N. L. Ross , D. F. Cox , K. M. Rosso
Yıl :
2010
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp102391a
ISSN: 1089-5639
Sayı: 23
Cilt: 114
Sayfa: 6550-6557
11
Vibrational Frequencies and Spectroscopic Constants for 13A′ HNC and 13A′ HOC+from High-Accuracy Quartic Force Fields
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Ryan C. Fortenberry , T. Daniel Crawford , Timothy J. Lee
Yıl :
2013
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp408750h
ISSN: 1089-5639
Sayı: 44
Cilt: 117
Sayfa: 11339-11345
12
Zero Kinetic Energy Photoelectron Spectroscopy of Pyrene†
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Jie Zhang , Fangyuan Han , Wei Kong
Konu :
Physical and Theoretical Chemistry
Yıl :
2010
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp1024813
ISSN: 1089-5639
Sayı: 42
Cilt: 114
Sayfa: 11117-11124
13
Influence of Microhydration on the Ionization Energy Thresholds of Thymine:  Comparisons of Theoretical Calculations with Experimental Values
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
David M. Close , Carlos E. Crespo-Hernández , Leonid Gorb , Jerzy Leszczynski
Konu :
Physical and Theoretical Chemistry
Yıl :
2006
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp061064k
ISSN: 1089-5639
Sayı: 23
Cilt: 110
Sayfa: 7485-7490
14
Dynamics of Two-Color Two-Photon Excited Fluorescence ofp-Terphenyl: Determination and Analysis of the Molecular Parameters†
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
S. Denicke , K.-H. Gericke , A. G. Smolin , P. S. Shternin , O. S. Vasyutinskii
Konu :
Physical and Theoretical Chemistry
Yıl :
2010
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp101403x
ISSN: 1089-5639
Sayı: 36
Cilt: 114
Sayfa: 9681-9692
15
Carbon−Carbon Coupling Reactions of Medium-Sized Nitrogen-Containing Dications
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Emilie-Laure Zins , Detlef Schröder
Yıl :
2010
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp100852q
ISSN: 1089-5639
Sayı: 19
Cilt: 114
Sayfa: 5989-5996
16
Exothermic Rate Restrictions in Long-Range Photoinduced Charge Separations
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Paulo J. S. Gomes , Carlos Serpa , Rui M. D. Nunes , Luis G. Arnaut , Sebastião J. Formosinho
Konu :
Physical and Theoretical Chemistry
Yıl :
2010
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp107180h
ISSN: 1089-5639
Sayı: 39
Cilt: 114
Sayfa: 10759-10760
17
High-Resolution Absorption Cross Sections of Formaldehyde in the 30285–32890 cm–1 (304–330 nm) Spectral Region
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Cheryl Tatum Ernest , Dieter Bauer , Anthony J. Hynes
Yıl :
2012
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp210008g
ISSN: 1089-5639
Sayı: 24
Cilt: 116
Sayfa: 5910-5922
18
Photophysics of Self-Assembled Monolayers of a π-Conjugated Quinquethiophene Derivative
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Fatemeh Gholamrezaie , Mindaugas Kirkus , Simon G. J. Mathijssen , Dago M. de Leeuw , Stefan C. J. Meskers
Yıl :
2012
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp3045127
ISSN: 1089-5639
Sayı: 29
Cilt: 116
Sayfa: 7645-7650
19
Rapid and Accurate Measurement of the Frequency–Frequency Correlation Function
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Derek G. Osborne , Kevin J. Kubarych
Yıl :
2012
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp307854f
ISSN: 1089-5639
Sayı: 29
Cilt: 117
Sayfa: 5891-5898
20
Atmospheric Oxidation of Peroxyacetic Acid
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Heather A. Rypkema , Joseph S. Francisco
Yıl :
2013
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp409773j
ISSN: 1089-5639
Sayı: 51
Cilt: 117
Sayfa: 14151-14162
21
Temporary Anion States of Three Herbicide Families
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
A. M. Scheer , K. Aflatooni , G. A. Gallup , P. D. Burrow
Yıl :
2013
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp409345m
ISSN: 1089-5639
Sayı: 35
Cilt: 118
Sayfa: 7242-7248
22
Ethyl Anomaly in the Nucleophilic Substitution at a Series of β-Methylated Alkyl RCH2Z and Carbonyl RCOZ Carbon Centers for R = Me, Et,i-Pr,t-Bu, and Z = LG.
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Dae Dong Sung , Ikchoon Lee
Konu :
Physical and Theoretical Chemistry
Yıl :
2011
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp201643d
ISSN: 1089-5639
Sayı: 15
Cilt: 115
Sayfa: 3386-3392
23
Chromium Aromatic Hydrocarbon Sandwich Molecules and the Eighteen-Electron Rule†
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Michael R. Philpott , Yoshiyuki Kawazoe
Konu :
Physical and Theoretical Chemistry
Yıl :
2008
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp076251c
ISSN: 1089-5639
Sayı: 10
Cilt: 112
Sayfa: 2034-2042
24
TD−DFT Investigation of Diarylethene Dyes with Cyclopentene, Dihydrothiophene, and Dihydropyrrole Bridges
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Eric A. Perpète , François Maurel , Denis Jacquemin
Konu :
Physical and Theoretical Chemistry
Yıl :
2007
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp071458r
ISSN: 1089-5639
Sayı: 25
Cilt: 111
Sayfa: 5528-5535
25
Bader's Electron Density Analysis of Hydrogen Bonding in Secondary Structural Elements of Protein
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
R. Parthasarathi , S. Sundar Raman , V. Subramanian , T. Ramasami
Konu :
Physical and Theoretical Chemistry
Yıl :
2007
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp071513w
ISSN: 1089-5639
Sayı: 30
Cilt: 111
Sayfa: 7141-7148
26
Unpaired and σ Bond Electrons as H, Cl, and Li Bond Acceptors:  An Anomalous One-Electron Blue-Shifting Chlorine Bond
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
B. Raghavendra , E. Arunan
Konu :
Physical and Theoretical Chemistry
Yıl :
2007
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp073667h
ISSN: 1089-5639
Sayı: 39
Cilt: 111
Sayfa: 9699-9706
27
Can Changes in One-bond Spin−spin Coupling Constants in Acids Be Related to Gas-Phase Proton Affinities of Bases?
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Janet E. Del Bene , José Elguero
Konu :
Physical and Theoretical Chemistry
Yıl :
2007
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp072145z
ISSN: 1089-5639
Sayı: 28
Cilt: 111
Sayfa: 6443-6448
28
Photochemistry of a Chiral Salen Aluminum Complex in Nonconventional Solvents:  Use of Imidazolium Ionic Liquids and Chiral Alcohols
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Séverine Marquis , Belén Ferrer , Mercedes Alvaro , Hermenegildo Garcia
Konu :
Physical and Theoretical Chemistry
Yıl :
2007
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp0721604
ISSN: 1089-5639
Sayı: 27
Cilt: 111
Sayfa: 6034-6038
29
Some Observations Concerning Detailed Balance in Association/Dissociation Reactions
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
James A. Miller , Stephen J. Klippenstein
Konu :
Physical and Theoretical Chemistry
Yıl :
2004
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp040287c
ISSN: 1089-5639
Sayı: 40
Cilt: 108
Sayfa: 8296-8306
30
Comparison among Four Different Ways to Condense the Fukui Function
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
W. Tiznado , E. Chamorro , R. Contreras , P. Fuentealba
Konu :
Physical and Theoretical Chemistry
Yıl :
2005
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp0450787
ISSN: 1089-5639
Sayı: 14
Cilt: 109
Sayfa: 3220-3224

Yayın Yılı

Sınırla

Doküman Türü
Tümü

Disiplin
Tümü

Disipline Göre İlgililik

Alt Disiplin
Tümü

Konu
Tümü

Dergi İsmi
Tümü

Veri Tabanı
Tümü

Lisan
Tümü

X
Filtreler