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Physical review. B, Condensed matter and materials physics, ISSN 1098-0121, 06/2013, Volume 87, Issue 24
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2010, Volume 132, Issue 16, pp. 164104 - 164104-5
Structure and properties (energies, electronic, and thermodynamic properties) of complexes pyridine-XY (X, Y = F , Cl, Br... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
Journal Article
Numerical algorithms, ISSN 1017-1398, 7/2018, Volume 78, Issue 3, pp. 673 - 700
In this paper, extended explicit pseudo two-step Runge-Kutta-Nyström (EEPTSRKN) methods for the numerical integration of oscillatory system y ″ + M y = f(y... 
Algorithms | Algebra | Runge-Kutta-Nyström methods | Explicit methods | Numerical Analysis | Computer Science | Numeric Computing | Parallel methods | Order conditions | Theory of Computation | Multi-frequency oscillatory systems | Physical Sciences | Mathematics | Mathematics, Applied | Science & Technology
Journal Article
Journal of molecular modeling, ISSN 1610-2940, 3/2013, Volume 19, Issue 3, pp. 1069 - 1077
The character of the cooperativity between the HOX···OH/SH halogen bond (XB) and the Y―H···(H)OX hydrogen bond (HB) in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes has been investigated by means of second-order... 
Theoretical and Computational Chemistry | Chemistry | Molecular electrostatic potentials | Halogen bond | Characterization and Evaluation of Materials | Molecular Medicine | Cooperativity | QTAIM | Computer Applications in Chemistry | Computer Appl. in Life Sciences | Hydrogen bond
Journal Article
ISSN 1463-9076, 3/2016, Volume 18, Issue 11, pp. 815 - 826
... = He, Ne, Ar, Kr, Xe, Rn; Y = F, Cl, Br, I) to gain quantitative insight into the resonance bonding of these hypervalent molecules... 
Journal Article
Journal of molecular modeling, ISSN 0948-5023, 06/2010, Volume 17, Issue 4, pp. 757 - 767
Journal Article
Physical review. B, ISSN 2469-9950, 06/2013, Volume 87, Issue 24
First-principles calculations are used to explore the geometry, bonding, and electronic properties of MoS2/Ti2C and MoS2/Ti2CY2 (Y = F and OH... 
Physical Sciences | Materials Science | Technology | Materials Science, Multidisciplinary | Physics, Condensed Matter | Physics | Science & Technology | Physics, Applied
Journal Article
Computational and theoretical chemistry, ISSN 2210-271X, 09/2020, Volume 1185, p. 112873
... of the three series isomers, XBEY, BEXY, and XYBE (E = N, P, and As, and X, Y = F and Cl), have been examined in detail using high-accuracy quantum chemical calculations, in which the corresponding values are obtained at the M06-2X, MP2, and QCISD... 
Substituent effect | Quantum chemical method | Boron-containing molecule | Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology
Journal Article
Chemphyschem, ISSN 1439-4235, 10/2008, Volume 9, Issue 15, pp. 2265 - 2269
Journal Article
Computational and theoretical chemistry, ISSN 2210-271X, 11/2019, Volume 1168, p. 112605
[Display omitted] •There is a double bond between Xe and Mo atoms and a 3c/4e bond between Mo and Y atoms in the X2XeMoY2 (X = F, Cl, Br; Y = F, Cl, Br) species... 
Xenon atom | The electronegativity of halogen atoms | Multiple bonds | Noble gas compound | Theoretical computation | Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology
Journal Article
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, ISSN 1089-5639, 12/2013, Volume 117, Issue 48, pp. 12959 - 12968
...) and noncovalent interaction (NCI) studies were carried out on a series of X···N halogen bonds between substituted haloperfluoroarenes C6F4XY (X = Cl, Br, I; Y = F, CN, NO2... 
Ions - chemistry | Quantum Theory | Lithium - chemistry | Sodium - chemistry | Cyanides - chemistry | Nitrogen Dioxide - chemistry | Halogens - chemistry | Electrons | Index Medicus
Journal Article
Journal of computational chemistry, ISSN 0192-8651, 07/2015, Volume 36, Issue 18, pp. 1349 - 1358
.... In this work, the complexes NCY⋯OPH3⋯NCX and OPH3⋯NCX⋯NCY (X, YF, Cl, Br) were designed to investigate the enhancing effects of Y⋯O and X... 
halogen bond | molecular electrostatic potentials | density difference | polarizable interaction | σ‐hole interaction | Quantum Theory | Phosphines - chemistry | Nitrogen - chemistry | Oxygen - chemistry | Halogens - chemistry | Static Electricity | Carbon - chemistry | Index Medicus
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 07/2007, Volume 102, Issue 2, pp. 023504 - 023504-6
A transparent Si O 2 - Al 2 O 3 - Li F - Y F 3 glass ceramic doped with Nd 3 + was fabricated by melt quenching and subsequent heating... 
Journal Article
Ionics, ISSN 0947-7047, 4/2009, Volume 15, Issue 2, pp. 177 - 182
LiAl x Mn2 − x O4 and LiAl0.05Mn1.95O4 − y F y spinel have been successfully synthesized by citric acid-assisted sol–gel method... 
LiAl 0.05 Mn 1.95 O 4 −  y F y | Lithium ion battery | Chemistry | Renewable and Green Energy | Optical and Electronic Materials | Electrochemistry | Cathode material | Condensed Matter | LiAl x Mn 2 −  x O 4 | Physicochemical properties
Journal Article
Chemphyschem, ISSN 1439-4235, 10/2008, Volume 9, Issue 15, pp. 2265 - 2269
Ab initio calculations are used to provide information on H3N center dot center dot center dot XY center dot center dot center dot HF triads (X, Y=F Cl, Br... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2016, Volume 18, Issue 11, pp. 8015 - 8026
... = He, Ne, Ar, Kr, Xe, Rn; Y = F, Cl, Br, I) to gain quantitative insight into the resonance bonding of these hypervalent molecules... 
Journal Article