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1. Full Text A DFT investigation on interactions between asymmetric derivatives of cisplatin and nucleobase guanine
by Tai, Truong Ba and Nhat, Pham Vu
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
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2. Full Text Dimer formation by symbiotic donor–acceptor interaction between two molecules of a specially designed dioxomolybdenum(VI) complex containing both donor and acceptor centers – A structural, spectroscopic and DFT study
by Sinha, Sathi and Chakraborty, Manashi and Pramanik, Nikhil Ranjan and Raychaudhuri, Tapas Kumar and Mondal, Tapan Kumar and Sarkar, Deblina and Drew, Michael G.B and Ghosh, Saktiprosad and Mandal, Sudhanshu Sekhar
Polyhedron, ISSN 0277-5387, 05/2013, Volume 55, pp. 192 - 200
This work presents a model study for the formation of a dimeric dioxomolybdenum(VI) complex [MoO L] , generated by simultaneous satisfaction of acceptor and... 
Combined donor–acceptor character | Oxomolybdenum(VI) complexes | Dimerization | X-ray structures | DFT calculations | Dimerization Oxomolybdenum(VI) complexes Combined donor-acceptor character X-ray structures DFT calculations | CIS-DIOXOMOLYBDENUM(VI) COMPLEXES | CATALYSIS | EFFECTIVE CORE POTENTIALS | CRYSTAL-STRUCTURE | CRYSTALLOGRAPHY | CHEMISTRY, INORGANIC & NUCLEAR | MOLYBDENUM(IV) OXO COMPLEXES | TRIDENTATE | EXCITATION-ENERGIES | Combined donor-acceptor character | CHEMISTRY | DENSITY-FUNCTIONAL THEORY | SCHIFF-BASE LIGANDS | Analysis | Restaurants
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3. Full Text DFT investigation of Ni(II) adsorption onto MA-DTPA/PVDF chelating membrane in the presence of coexistent cations and organic acids
by Song, Laizhou and Zhao, Xiaodan and Fu, Jie and Wang, Xiuli and Sheng, Yiping and Liu, Xiaowei
Journal of Hazardous Materials, ISSN 0304-3894, 2012, Volume 199, pp. 433 - 439
► The MA-DTPA/PVDF chelating membrane was used to remove Ni(II). ► Effect of coexistent cations and organic acids on its adsorption was elucidated. ► Geometry,... 
Density functional theory | Chelating membrane | Adsorption | Organic acid | Coexistent cation | NICKEL-PLATING OPERATION | HEAVY-METALS REMOVAL | IONS | RECLAMATION | COMBINED RINSE | DENSITY-FUNCTIONAL COMPLEXATION | RECOVERY | ENVIRONMENTAL SCIENCES | LIGANDS | ENGINEERING, ENVIRONMENTAL | POLY(CARBOXYLIC ACID) | WASTE-WATER | Membranes, Artificial | Cations | Nickel - chemistry | Acids - chemistry | Chelating Agents - chemistry | Polyvinylidene fluoride | Analysis | Investigations | Organic acids | Complexation | Chelating | Membranes | Nickel plating | Polyvinylidene fluorides
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4. Full Text Validation of Relativistic DFT Approaches to the Calculation of NMR Chemical Shifts in Square-Planar Pt2+ and Au3+ Complexes
by Pawlak, Tomasz and Munzarová, Markéta L and Pazderski, Leszek and Marek, Radek
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2011, Volume 7, Issue 12, pp. 3909 - 3923
Recently implemented hybrid density functional methods of calculating nuclear magnetic shielding using the two-component zeroth-order regular approximation... 
Quantum Electronic Structure | ORDER REGULAR APPROXIMATION | EFFECTIVE CORE POTENTIALS | NUCLEAR-MAGNETIC-RESONANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | N-15 NMR | PLATINUM(II) COMPLEX | DENSITY-FUNCTIONAL THEORY | COMBINED MOLECULAR-DYNAMICS | BASIS-SET | EXCHANGE-CORRELATION FUNCTIONALS | SHOWING HIGH CYTOTOXICITY
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5. Full Text Complexes of DNA bases and Watson-Crick base pairs interaction with neutral silver Ag-n (n=8, 10, 12) clusters: a DFT and TDDFT study
by Srivastava, R
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, ISSN 0739-1102, 2018, Volume 36, Issue 4, pp. 1050 - 1062
We study the binding of the neutral Ag-n (n=8, 10, 12) to the DNA base-adenine (A), guanine (G) and Watson-Crick -adenine-thymine, guanine-cytosine pairs.... 
COMBINED QM | BIOCHEMISTRY & MOLECULAR BIOLOGY | PROPENE | DPT TAUTOMERIZATION | ADSORPTION | NANOCLUSTERS | DFT | GOLD CLUSTERS | BIOPHYSICS | FLUORESCENCE | DNA | GLOBAL OPTIMIZATION | Watson-Crick pairs | silver clusters | OPTICAL-ABSORPTION | ADENINE | TDDFT | DNA - genetics | Thermodynamics | Thymine - chemistry | DNA - chemistry | Hydrogen Bonding | Base Pairing - genetics | Silver - chemistry | Models, Molecular | Guanine - chemistry | Cytosine - chemistry | Adenine - chemistry
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6. Full Text Intramolecular hydrogen bonds in conformers of quinine and quinidine: An HF, MP2 and DFT study
by Bilonda, Mireille K and Mammino, Liliana and Scheiner, Steve
Molecules, ISSN 1420-3049, 02/2017, Volume 22, Issue 2, pp. 245 - 245
Quinine is an alkaloid with powerful antimalarial activity, isolated from the bark of Peru's cinchona trees. Quinidine is an erythro diastereoisomer of quinine... 
Antimalarials | Alkaloids | Intramolecular hydrogen bonding | Conformers' stabilising factors | Quinine | Quinidine | POLARIZABLE CONTINUUM MODEL | MOLECULAR-SURFACES | quinidine | GEPOL | alkaloids | antimalarials | conformers' stabilising factors | CHEMISTRY, ORGANIC | COMBINED NMR | CINCHONA ALKALOIDS | ACYLPHLOROGLUCINOLS | quinine | intramolecular hydrogen bonding | CONFORMATIONAL-ANALYSIS | ENERGIES | Quinidine - chemistry | Quantum Theory | Hydrogen Bonding | Drug Stability | Molecular Conformation | Antimalarials - chemistry | Models, Molecular | Quinine - chemistry | Antimalarial activity | Hydrogen bonds | Energy | Antimalarial agents | Bark | Hydrogen bonding | Hydrogen ion concentration | conformers’ stabilising factors
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7. Full Text A highly selective fluorescence turn-on chemosensor for Zn2+, and its application in live cell imaging, and as a colorimetric sensor for Co2+: experimental and TD-DFT calculations
by Sohrabi, Marzieh and Amirnasr, Mehdi and Meghdadi, Soraia and Lutz, Martin and Bikhof Torbati, Maryam and Farrokhpour, Hossein
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... 
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8. Full Text A highly selective fluorescence turn-on chemosensor for Zn2+, and its application in live cell imaging, and as a colorimetric sensor for Co2+: Experimental and TD-DFT calculations
by Sohrabi, Marzieh and Amirnasr, Mehdi and Meghdadi, Soraia and Lutz, Martin and Bikhof Torbati, Maryam and Farrokhpour, Hossein
New Journal of Chemistry, ISSN 1144-0546, 2018, Volume 42, Issue 15, pp. 12595 - 12606
A small fluorogenic molecule Hbpq, N-(quinoLine-8-yppyridine-2-carboxamide, for monitoring Zn(II) ions in vitro has been synthesized. Hbpq, prepared by a... 
COMBINED IONOPHORE/FLUOROPHORE MOIETIES | PRECONCENTRATION | RHODAMINE-BASED FLUORESCENT | ZINC IONS | LIGANDS | ZN(II) | COMPLEXES | CHEMISTRY, MULTIDISCIPLINARY | LIVING CELLS | COBALT | PROBES | Binding | Chemical sensors | Toxicity | Fluorescence | Cytotoxicity | Colorimetry | Cobalt | Molecular chains | Zinc compounds | Single crystals | Mathematical analysis | Acetonitrile | Cells (biology) | Quinoline | Titration | Chemical synthesis | Chemoreceptors | Monitoring | Crystal structure
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9. Full Text DFT/TDDFT insights into effects of dissociation and metal complexation on photochemical behavior of enrofloxacin in water
by Wang, Se and Wang, Zhuang and Hao, Ce and Peijnenburg, Willie J. G. M
Environmental Science and Pollution Research, ISSN 0944-1344, 10/2018, Volume 25, Issue 30, pp. 30609 - 30616
Elucidation of the mechanisms underlying the effects of different dissociated forms and metal ion complexation on the photochemical behavior of antibiotics in... 
Dissociated species | DFT | Combined pollution | Photochemical behavior | Enrofloxacin | ANTIBIOTICS | LIGHT CONDITIONS | AQUATIC ENVIRONMENT | ENVIRONMENTAL SCIENCES | PHOTOCATALYTIC DEGRADATION | PHOTOLYSIS MECHANISMS | KINETICS | FLUOROQUINOLONES | PHOTODEGRADATION | QUANTUM-CHEMICAL CALCULATIONS | ENVIRONMENTAL WATERS | Magnesium - chemistry | Photolysis | Anti-Bacterial Agents - chemistry | Water - chemistry | Water Pollutants, Chemical - chemistry | Enrofloxacin - chemistry | Kinetics | Coordination Complexes - chemistry | Density functionals | Animal behavior | Analysis | Complexation | Photochemicals | Defluorination | Information systems | Time dependence | Absorbance | Wavelengths | Pathways | Cyclopropane | Antibiotics | Mathematical analysis | Piperazine | Risk assessment | Density functional theory | Magnesium | Metal ions
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10. Full Text Optical properties of pyridine and methyl-pyridinium in water using DFT/MM
by Nielsen, Christian Benedikt Orea and Mikkelsen, Kurt Valentin
Molecular Physics, ISSN 0026-8976, 11/2015, Volume 113, Issue 21, pp. 3253 - 3263
Molecular properties such as excitation energies, polarisabilities and two-photon absorption cross-sections of pyridine and N-methyl-pyridinium embedded in a... 
pyridine | N-methyl-pyridinium | solvent effects | QM/MM | DFT/MM | Pyridine | Solvent effects | INHOMOGENEOUS SOLVATION ENVIRONMENT | COMBINED QM/MM METHODS | 2-PHOTON ABSORPTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FREE-ENERGIES | STILBAZOLIUM MEROCYANINE | DFT | AQUEOUS SOLVATION | RESPONSE THEORY FORMALISM | AB-INITIO APPROACH | SINGLET OXYGEN | MOLECULAR-PROPERTIES | Solvents | Optical properties | Quantum theory | Pyridines | Mathematical analysis | Density functional theory | Benchmarking | Spectra | Excitation | Convergence
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11. Full Text The Lewis acidity of bismuth(III) halides: a DFT analysis
by Sanderson, Jennifer and Bayse, Craig A
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
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12. Full Text Adsorption of cinchonidine on platinum: a DFT insight in the mechanism of enantioselective hydrogenation of activated ketones
by Vargas, Angelo and Bürgi, Thomas and Baiker, Alfons
Journal of Catalysis, ISSN 0021-9517, 2004, Volume 226, Issue 1, pp. 69 - 82
The adsorption of cinchonidine on platinum has been calculated with relativistically corrected density-functional theory, by first studying the interaction of... 
Activated ketones | Cinchonidine | DFT | Adsorption | Platinum | Mechanism | Enantioselective hydrogenation | adsorption | ALPHA-KETOESTERS | enantioselective hydrogenation | CHIRAL MODIFIERS | cinchonidine | SITU ATR-IR | CHEMISTRY, PHYSICAL | ALKALOID-MODIFIED PLATINUM | HETEROGENEOUS CATALYSIS | COMBINED NMR | METHYL PYRUVATE | ENGINEERING, CHEMICAL | platinum | ETHYL PYRUVATE | ASYMMETRIC HYDROGENATION | mechanism | activated ketones | ENANTIO-SELECTIVE HYDROGENATION
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13. Full Text Investigating Hydrogen-Bonded Phosphonic Acids with Proton Ultrafast MAS NMR and DFT Calculations
by Blanchard, John W and Groy, Thomas L and Yarger, Jeffery L and Holland, Gregory P
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
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14. Full Text A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases
by Gao, Ting and Li, Hongzhi and Li, Wenze and Li, Lin and Fang, Chao and Li, Hui and Hu, LiHong and Lu, Yinghua and Su, Zhong-Min
Journal of Cheminformatics, ISSN 1758-2946, 12/2016, Volume 8, Issue 1, pp. 1 - 17
Non-covalent interactions (NCIs) play critical roles in supramolecular chemistries; however, they are difficult to measure. Currently, reliable computational... 
Computational Biology/Bioinformatics | Theoretical and Computational Chemistry | Chemistry | Feature selection | Documentation and Information in Chemistry | Density functional theory | Machine learning correction | Computational accuracy | Non-covalent interactions | Computer Applications in Chemistry | REGRESSION | INTERACTION ENERGIES | COMPLEXES | VALIDATION | COMPUTER SCIENCE, INFORMATION SYSTEMS | MODEL | CHEMISTRY, MULTIDISCIPLINARY | PREDICTION | MOLECULES | ACCURACY | DENSITY FUNCTIONALS | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | COMBINED 1ST-PRINCIPLES CALCULATION
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15. Full Text Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD)
by Zhang, Xin and Zhao, Yuan and Yan, Honggao and Cao, Zexing and Mo, Yirong
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
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16. Full Text Determining hydrogen-bond interactions in spider silk with H-1-C-13 HETCOR fast MAS solid-state NMR and DFT proton chemical shift calculations
by Holland, GP and Mou, QS and Yarger, JL
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
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17. Full Text A combined semiempirical‐DFT study of oligomers within the finite‐chain approximation, evolution from oligomers to polymers
by Derosa, Pedro A
Journal of Computational Chemistry, ISSN 0192-8651, 06/2009, Volume 30, Issue 8, pp. 1220 - 1228
A computationally cheap approach combining time‐independent density functional theory (TIDFT) and semiempirical methods with an appropriate extrapolation... 
combined DFT/semiempirical | DFT | trans‐polyacetylene | B3PW91 | oligomer to polymer | Conductive polymers | HOMO‐LUMO gap | absorption gap | TDDFT | MEH‐PPV | Trans-polyacetylene | MEH-PPV | HOMO-LUMO gap | Absorption gap | Combined DFT/semiempirical | Oligomer to polymer | POLYACETYLENE | OPTICAL-PROPERTIES | BAND-GAPS | COPOLYMERS | absorption cap | CHEMISTRY, MULTIDISCIPLINARY | GENERALIZED GRADIENT APPROXIMATION | EXCITATION-ENERGIES | HALOGEN-DERIVATIVES | trans-polyacetylene | CONJUGATED POLYMERS | EXCHANGE | ELECTRONIC-STRUCTURE | Quantum Theory | Vinyl Compounds - chemistry | Models, Chemical | Time Factors | Computer Simulation | Polyacetylenes - chemistry | Polymers - chemistry
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18. Full Text DFT and ATR-IR insight into the conformational flexibility of cinchonidine adsorbed on platinum: Proton exchange with metal
by Vargas, Angelo and Ferri, Davide and Baiker, Alfons
Journal of Catalysis, ISSN 0021-9517, 2005, Volume 236, Issue 1, pp. 1 - 8
The adsorption mode of cinchonidine on platinum is discussed in the light of new computational studies in which the alkaloid is adsorbed on a large metal... 
Cinchonidine | DFT | Adsorption | Platinum | In situ | ATR-IR spectroscopy | Proton exchange | Enantioselective hydrogenation | HETEROGENEOUS ENANTIOSELECTIVE HYDROGENATION | adsorption | RELATIVISTIC CALCULATIONS | enantioselective hydrogenation | cinchonidine | ADSORPTION GEOMETRY | CHEMISTRY, PHYSICAL | proton exchange | COMBINED NMR | in situ | ENGINEERING, CHEMICAL | ALKALOID MODIFIED PLATINUM | platinum | ACTIVATED KETONES | ORDER REGULAR APPROXIMATION | 2-COMPONENT HAMILTONIANS | ETHYL PYRUVATE | ASYMMETRIC HYDROGENATION | Alkaloids | Enantiomers | Hydrogenation | Analysis
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