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Chemical Physics Letters, ISSN 0009-2614, 07/2017, Volume 680, pp. 44 - 50
The platinum-guanine complexes are stabilized by formation of hydrogen bonds between the H-atoms of NH /NH groups and the O-atom of guanine. The aqua – guanine... 
Density functional theory | Anticancer | Hydrogen bonding | Cisplatin | Guanine | ANALOGS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | HYDROLYSIS | CHEMISTRY, PHYSICAL | MECHANISMS | ANTITUMOR-ACTIVITY | COMBINED IRMPD | DNA | ADENINE | BINDING | Antimitotic agents | Antineoplastic agents | Hydrogen | Investigations | Cells | Hydrolysis | Bonds | Density functionals
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2011, Volume 7, Issue 12, pp. 3909 - 3923
Journal Article
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, ISSN 0739-1102, 2018, Volume 36, Issue 4, pp. 1050 - 1062
Journal Article
New Journal of Chemistry, ISSN 1144-0546, 2018, Volume 42, Issue 15, pp. 12595 - 12606
A small fluorogenic molecule Hbpq, N-(quinoline-8-yl)pyridine-2-carboxamide, for monitoring Zn(ii) ions in vitro has been synthesized. Hbpq, prepared by a... 
Journal Article
Tetrahedron, ISSN 0040-4020, 2008, Volume 64, Issue 33, pp. 7685 - 7689
The Lewis acidity of BiX (X=Cl, Br, I) is explored using density-functional theory (DFT) studies of simple complexes with various alcohol and carbonyl... 
Lewis acids | Bismuth(III) halides | Alcohol conversion | DFT | S Ni mechanism | i mechanism | FIRST-ROW ATOMS | ORGANIC-SYNTHESIS | bismuth(III) halides | MOLECULAR-STRUCTURE | AB-INITIO | CHEMISTRY, ORGANIC | COMBINED ELECTRON-DIFFRACTION | ATOMIC BASIS SETS | S(N)i mechanism | DISSOCIATION ENERGY | LONE-PAIR | EFFICIENT | alcohol conversion | GAUSSIAN BASIS FUNCTIONS
Journal Article
Journal of Catalysis, ISSN 0021-9517, 2004, Volume 226, Issue 1, pp. 69 - 82
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 09/2012, Volume 116, Issue 35, pp. 18824 - 18830
Hydrogen-bonding plays a key role in the structure and dynamics of a wide range of materials from small molecules to complex biomolecules. 1H NMR has emerged... 
ANGLE-SPINNING FREQUENCIES | H-1-NMR SPECTROSCOPY | ORGANIC-MOLECULES | MOLECULAR-ORBITAL METHODS | MATERIALS SCIENCE, MULTIDISCIPLINARY | NUCLEAR-MAGNETIC-RESONANCE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | COMBINED ROTATION | CHEMICAL-SHIFT TENSORS | BASIS-SETS | MULTIPLE-PULSE SPECTROSCOPY | SOLID-STATE-NMR
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2016, Volume 37, Issue 13, pp. 1163 - 1174
Extensive combined quantum mechanical (B3LYP/6‐31G*) and molecular mechanical (QM/MM) molecular dynamics simulations have been performed to elucidate the... 
DFT | cytosine | molecular dynamics | combined QM/MM | enzymatic catalysis | AB-INITIO | COLON-CANCER MODEL | ENZYME-REACTIONS | CYTIDINE DEAMINASE | CHEMISTRY, MULTIDISCIPLINARY | SUICIDE GENE-THERAPY | HISTOGRAM ANALYSIS METHOD | FREE-ENERGY CALCULATIONS | BIOMOLECULAR SYSTEMS | QM/MM METHODS | CATALYTIC MECHANISM | Molecular dynamics | Pyrimidines | Chemical properties
Journal Article
CHEMICAL COMMUNICATIONS, ISSN 1359-7345, 2013, Volume 49, Issue 59, pp. 6680 - 6682
Two-dimensional (2D) H-1-C-13 heteronuclear correlation (HETCOR) solid-state NMR spectra collected with fast magic angle spinning (MAS) are used in conjunction... 
FIBERS | CLAVIPES DRAGLINE SILK | H-1-NMR SPECTROSCOPY | H-1 COMBINED ROTATION | BETA-SHEET | NUCLEAR-MAGNETIC-RESONANCE | X-RAY-DIFFRACTION | SECONDARY STRUCTURE | MULTIPLE-PULSE SPECTROSCOPY | MECHANICAL-PROPERTIES | CHEMISTRY, MULTIDISCIPLINARY
Journal Article