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Recent chemistry articles citing
Characterization of the conformational ensemble from bioactive N-acylhydrazone derivatives
Characterization of the conformational ensemble from bioactive N-acylhydrazone derivatives
Pol-Fachin, L; Fraga, CAM; Barreiro, EJ; et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING 28 (5): 446-454 JAN 2010
A tentative quantitative structure-toxicity relationship study of benzodiazepine drugs
A tentative quantitative structure-toxicity relationship study of benzodiazepine drugs
Funar-Timofei, S; Ionescu, D; Suzuki, T
TOXICOLOGY IN VITRO 24 (1): 184-200 FEB 2010
X-ray guided H-1 NMR analysis of pinched cone calix[4]arenes
X-ray guided H-1 NMR analysis of pinched cone calix[4]arenes
Rashatasakhon, P; Jaiyu, A; Rojanathanes, R; et al.
JOURNAL OF MOLECULAR STRUCTURE 963 (1): 22-26 JAN 15 2010
Quantum Mechanical Methods for Drug Design
Quantum Mechanical Methods for Drug Design
Zhou, T; Huang, DZ; Caflisch, A
CURRENT TOPICS IN MEDICINAL CHEMISTRY 10 (1): 33-45 JAN 2010
How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models
How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models
Rinnan, A; Christensen, NJ; Engelsen, SB
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 24 (1): 17-22 JAN 2010
A Simple Calixarene Recognizes Post-translationally Methylated Lysine
A Simple Calixarene Recognizes Post-translationally Methylated Lysine
Beshara, CS; Jones, CE; Daze, KD; et al.
CHEMBIOCHEM 11 (1): 63-66 JAN 4 2010
Theoretical Study for DNA and RNA on Their Stability Difference
Theoretical Study for DNA and RNA on Their Stability Difference
Feng, F; Yu, JG; Fang, WH
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 30 (12): 2445-2451 DEC 10 2009
Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution
Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution
Anisimov, VM; Bugaenko, VL; Cavasotto, CN
CHEMPHYSCHEM 10 (18): 3194-3196 DEC 21 2009
Theoretical Study of Nonlinear Optical Properties of Oxocarbon Derivatives
Theoretical Study of Nonlinear Optical Properties of Oxocarbon Derivatives
Junqueira, GMA; Faria, MS; Da Silva, AM; et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 110 (3): 489-497 Sp. Iss. SI MAR 5 2010
An Improvement of Quantum Parametric Methods by Using SGSA Parameterization Technique and New Elementary Parametric Functionals
An Improvement of Quantum Parametric Methods by Using SGSA Parameterization Technique and New Elementary Parametric Functionals
Sanchez, M; Oldenhof, M; Freitez, JA; et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 110 (3): 755-764 Sp. Iss. SI MAR 5 2010
Toward the development of "Nano-QSARs": Advances and challenges
Author(s): Puzyn, T. , Leszczynska, D. , Leszczynski, J.
Publication year: 2009
Journal / Book title: Small
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Correlations between quantum chemical indices and the pKas of a diverse set of organic phenols
Author(s): Kreye, W.C. , Seybold, P.G.
Publication year: 2009
Journal / Book title: International Journal of Quantum Chemistry
Access all results for your search in Scopus
Toward mechanosynthesis of diamondoid structures: III. Quantum-chemical study of silylene molecule and silicon atom transfer mechanism from caped SWCNT STM tip to the reaction center on a hydrogenated Si(111) surface
Author(s): Herman, A.
Publication year: 2009
Journal / Book title: Journal of Computational and Theoretical Nanoscience
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Energy transfer, unfolding, and fragmentation dynamics in collisions of N-protonated octaglycine with an H-SAM surface
Author(s): Barnes, G.L. , Hase, W.L.
Publication year: 2009
Journal / Book title: Journal of the American Chemical Society
Access all results for your search in Scopus
Linear free energy relationships of half-wave reduction potentials of (E)-4-aryl-4-oxo-2-butenoic acids
Author(s): Pastor, F.T. , Drakulić, B.J.
Publication year: 2010
Journal / Book title: Tetrahedron Letters
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Reliability of bond dissociation enthalpy calculated by the PM6 method and experimental TEAC values in antiradical QSAR of flavonoids
Author(s): Amić, D. , Lučić, B.
Publication year: 2010
Journal / Book title: Bioorganic and Medicinal Chemistry
Access all results for your search in Scopus
X-ray guided 1H NMR analysis of pinched cone calix[4]arenes
Author(s): Rashatasakhon, P. , Jaiyu, A. , Rojanathanes, R. , Muangsin, N. , Chaichit, N. , ...
Publication year: 2010
Journal / Book title: Journal of Molecular Structure
Access all results for your search in Scopus
A tentative quantitative structure-toxicity relationship study of benzodiazepine drugs
Author(s): Funar-Timofei, S. , Ionescu, D. , Suzuki, T.
Publication year: 2010
Journal / Book title: Toxicology in Vitro
Access all results for your search in Scopus
Characterization of the conformational ensemble from bioactive N-acylhydrazone derivatives
Author(s): Pol-Fachin, L. , Fraga, C.A.M. , Barreiro, E.J. , Verli, H.
Publication year: 2010
Journal / Book title: Journal of Molecular Graphics and Modelling
Access all results for your search in Scopus
Linear free energy relationship based estimates for the congener specific relative reductive defluorination rates of perfluorinated alkyl compounds
Author(s): Rayne, S. , Forest, K. , Friesen, K.J.
Publication year: 2009
Journal / Book title: Journal of Environmental Science and Health - Part A Toxic/Hazardous Substances and Environmental Engineering
Cited by in Scopus: 2
Access all results for your search in Scopus
Supramolecular architecture in langmuir films of a luminescent ionic liquid crystal
Author(s): Giner, I. , Gascón, I. , Giménez, R. , Cea, P. , López, M.C. , ...
Publication year: 2009
Journal / Book title: Journal of Physical Chemistry C
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Effects of electron levels broadening and electron temperature in tunnel structures based on metal nanoclusters
Effects of electron levels broadening and electron temperature in tunnel structures based on metal nanoclusters
Babich, AV; Pogosov, VV
SURFACE SCIENCE 604 (2): 210-216 JAN 15 2010
Synthesis, spectral and computational studies of some N-acyl-t(3)-isopropyl-r(2),c(6)-bis-2 '-furylpiperidin-4-one oximes
Synthesis, spectral and computational studies of some N-acyl-t(3)-isopropyl-r(2),c(6)-bis-2 '-furylpiperidin-4-one oximes
Manimekalai, A; Sivakumar, S
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 75 (1): 113-120 JAN 2010
Solvatochromic, acid-base features and time effect of some azo dyes derived from 1,3-benzothiazol-2-ylacetonitrile: Experimental and semiempirical investigations
Solvatochromic, acid-base features and time effect of some azo dyes derived from 1,3-benzothiazol-2-ylacetonitrile: Experimental and semiempirical investigations
Ebead, YH; Selim, MA; Ibrahim, SA
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 75 (2): 760-768 FEB 2010
Correlation of the Photolysis Half-Lives of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans with Molecular Structure
Correlation of the Photolysis Half-Lives of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans with Molecular Structure
Katritzky, AR; Slavov, SH; Stoyanova-Slavova, IB; et al.
JOURNAL OF PHYSICAL CHEMISTRY A 114 (7): 2684-2688 FEB 25 2010
Photooxidative mineralization of microorganisms-produced glycolipid biosurfactants by a titania-mediated advanced oxidation process
Photooxidative mineralization of microorganisms-produced glycolipid biosurfactants by a titania-mediated advanced oxidation process
Ito, S; Worakitkanchanakul, W; Horikoshi, S; et al.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 209 (2-3): 147-152 JAN 25 2010
FT-IR and FT-Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometry, atomic charges and some molecular properties of the biomolecule 5-iodouracil
FT-IR and FT-Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometry, atomic charges and some molecular properties of the biomolecule 5-iodouracil
Rastogi, VK; Palafox, MA; Guerrero-Martinez, A; et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 940 (1-3): 29-44 JAN 30 2010
Relative stability of complexes of six-carbon-rings with variable numbers of double bonds: DFT and ab initio results
Relative stability of complexes of six-carbon-rings with variable numbers of double bonds: DFT and ab initio results
Van Sickle, K; Shroyer, MC; Cafiero, M
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 941 (1-3): 78-84 FEB 15 2010
The effective molarity (EM) puzzle in intramolecular ring-closing reactions
The effective molarity (EM) puzzle in intramolecular ring-closing reactions
Karaman, R
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 940 (1-3): 70-75 JAN 30 2010
Comparative semiempirical, ab initio, and density functional theory study on the thermodynamic properties of linear and branched perfluoroalkyl sulfonic acids/sulfonyl fluorides, perfluoroalkyl carboxylic acid/acyl fluorides, and perhydroalkyl sulfonic ac
Comparative semiempirical, ab initio, and density functional theory study on the thermodynamic properties of linear and branched perfluoroalkyl sulfonic acids/sulfonyl fluorides, perfluoroalkyl carboxylic acid/acyl fluorides, and perhydroalkyl sulfonic acids, alkanes, and alcohols
Rayne, S; Forest, K
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 941 (1-3): 107-118 FEB 15 2010
Cisplatin interaction with phosphatidylserine bilayer studied by solid-state NMR spectroscopy
Cisplatin interaction with phosphatidylserine bilayer studied by solid-state NMR spectroscopy
Jensen, M; Bjerring, M; Nielsen, NC; et al.
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY 15 (2): 213-223 FEB 2010
A homology model of the pore domain of a voltage-gated calcium channel is consistent with available SCAM data
A homology model of the pore domain of a voltage-gated calcium channel is consistent with available SCAM data
Bruhova, I; Zhorov, BS
JOURNAL OF GENERAL PHYSIOLOGY 135 (3): 261-274 MAR 2010
Hydride Addition of Methylhydridesiloxanes to Conjugated Cyclohexa-1,3-diene
Hydride Addition of Methylhydridesiloxanes to Conjugated Cyclohexa-1,3-diene
Mukbaniani, O; Tatrishvili, T; Koberidze, K; et al.
JOURNAL OF APPLIED POLYMER SCIENCE 116 (2): 1131-1137 APR 15 2010
Computational Estimation of Lanthanoid-Water Bond Lengths by Semiempirical Methods
Computational Estimation of Lanthanoid-Water Bond Lengths by Semiempirical Methods
Seitz, M; Alzakhem, N
JOURNAL OF CHEMICAL INFORMATION AND MODELING 50 (2): 217-220 FEB 2010
3D-QSAR studies on unsaturated 4-azasteroids as human 5 alpha-reductase inhibitors: A self organizing molecular field analysis approach
3D-QSAR studies on unsaturated 4-azasteroids as human 5 alpha-reductase inhibitors: A self organizing molecular field analysis approach
Aggarwal, S; Thareja, S; Bhardwaj, TR; et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 45 (2): 476-481 FEB 2010
Synthesis and antitumor evaluation of novel diarylsulfonylurea derivatives: Molecular modeling applications
Synthesis and antitumor evaluation of novel diarylsulfonylurea derivatives: Molecular modeling applications
El-Sherbeny, MA; Abdel-Aziz, AAM; Ahmed, MA
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 45 (2): 689-697 FEB 2010
Synthesis, Characterization and Theoretical Studies on a Thiocarbamide Derivative Containing Schiff Base Group
Synthesis, Characterization and Theoretical Studies on a Thiocarbamide Derivative Containing Schiff Base Group
Zhao, PS; Zhao, SS; Yi, W; et al.
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 29 (2): 314-322 2010
Quantitative Models for the Structure and Photodegradation of Polycyclic Aromatic Hydrocarbons
Quantitative Models for the Structure and Photodegradation of Polycyclic Aromatic Hydrocarbons
Zhou, ZM; Li, XL; Jing, GH
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 29 (2): 205-212 2010
Efficiently Tuning the Absorption and Fluorescence Spectroscopy of the Novel Branched p-Nitro-stilbene Derivatives with Chemical Strategy
Efficiently Tuning the Absorption and Fluorescence Spectroscopy of the Novel Branched p-Nitro-stilbene Derivatives with Chemical Strategy
Gao, F; Yang, LF; Yang, L; et al.
JOURNAL OF FLUORESCENCE 20 (1): 353-364 JAN 2010
Excited State Absorption Study in Hematoporphyrin IX
Excited State Absorption Study in Hematoporphyrin IX
De Boni, L; Toro, C; Hernandez, FE
JOURNAL OF FLUORESCENCE 20 (1): 197-202 JAN 2010
Synthesis, structure and function of pi-stacked polymers
Synthesis, structure and function of pi-stacked polymers
Nakano, T
POLYMER JOURNAL 42 (2): 103-123 FEB 2010
TWO POLYMORPHIC MODIFICATIONS OF 1-(N-MORPHOLINIOMETHYL)SPIROBI(3-OXO-2,5-DIOXA-1-SILACYCLOPENTAN)-ATE HYDRATE
TWO POLYMORPHIC MODIFICATIONS OF 1-(N-MORPHOLINIOMETHYL)SPIROBI(3-OXO-2,5-DIOXA-1-SILACYCLOPENTAN)-ATE HYDRATE
Erchak, N; Belyakov, S; Kalvinsh, I; et al.
CHEMISTRY OF HETEROCYCLIC COMPOUNDS 45 (9): 1137-1143 SEP 2009
Systematic conformational search analysis of the SRR and RRR epimers of 7-hydroxymatairesinol
Systematic conformational search analysis of the SRR and RRR epimers of 7-hydroxymatairesinol
Manni, GL; Barone, G; Duca, D; et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 23 (2): 141-147 FEB 2010
The effect of substrate structure on the direction of cyclization of ortho-alkynylbenzene diazonium salts
The effect of substrate structure on the direction of cyclization of ortho-alkynylbenzene diazonium salts
Fedenok, LG; Shvartsberg, MS; Bashurova, VS; et al.
TETRAHEDRON LETTERS 51 (1): 67-69 JAN 6 2010
Role of Benzyl Alcohol in Controlling the Growth of TiO2 on Carbon Nanotubes
Role of Benzyl Alcohol in Controlling the Growth of TiO2 on Carbon Nanotubes
Cooke, DJ; Eder, D; Elliott, JA
JOURNAL OF PHYSICAL CHEMISTRY C 114 (6): 2462-2470 FEB 18 2010
Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions
Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions
Acevedo, O; Jorgensen, WL
ACCOUNTS OF CHEMICAL RESEARCH 43 (1): 142-151 JAN 2010
Timolol Activates the Enzyme Activities of Human Carbonic Anhydrase I and II
Timolol Activates the Enzyme Activities of Human Carbonic Anhydrase I and II
Sugimoto, A; Ikeda, H; Tsukamoto, H; et al.
BIOLOGICAL & PHARMACEUTICAL BULLETIN 33 (2): 301-306 FEB 2010
The Gas-phase Structure of the Hexasilsesquioxane Si6O9(OSiMe3)(6)
The Gas-phase Structure of the Hexasilsesquioxane Si6O9(OSiMe3)(6)
Wann, DA; Reilly, AM; Rataboul, F; et al.
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES 64 (11-12): 1269-1275 NOV-DEC 2009
Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone Derivatives
Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone Derivatives
Bolboaca, SD; Jantschi, L
THESCIENTIFICWORLDJOURNAL 9: 1148-1166 2009
X-ray guided H-1 NMR analysis of pinched cone calix[4]arenes
X-ray guided H-1 NMR analysis of pinched cone calix[4]arenes
Rashatasakhon, P; Jaiyu, A; Rojanathanes, R; et al.
JOURNAL OF MOLECULAR STRUCTURE 963 (1): 22-26 JAN 15 2010
Self-association promoted conformational transition of (3R,4S,8R,9R)-9-[(3,5-bis(trifluoromethyl)phenyl))-thiourea](9-deoxy)-epi-cinchonine
Self-association promoted conformational transition of (3R,4S,8R,9R)-9-[(3,5-bis(trifluoromethyl)phenyl))-thiourea](9-deoxy)-epi-cinchonine
Kiraly, P; Soos, T; Varga, S; et al.
MAGNETIC RESONANCE IN CHEMISTRY 48 (1): 13-19 JAN 2010
QSAR modeling of photosynthesis-inhibiting nostoclide derivatives
QSAR modeling of photosynthesis-inhibiting nostoclide derivatives
Teixeira, RR; Pinheiro, PF; Barbosa, LCD; et al.
PEST MANAGEMENT SCIENCE 66 (2): 196-202 FEB 2010
Hydroxamic Acids Analogous Against Breast Cancer Cells: 2D-QSAR and 3D-QSAR Studies
Hydroxamic Acids Analogous Against Breast Cancer Cells: 2D-QSAR and 3D-QSAR Studies
Rajwade, RP; Pande, R; Mishra, KP; et al.
QSAR & COMBINATORIAL SCIENCE 28 (11-12): 1500-1508 DEC 2009
Molecular Modeling and Receptor-Dependent (RD) 3D-QSAR Approach to a Set of Antituberculosis Derivatives
Molecular Modeling and Receptor-Dependent (RD) 3D-QSAR Approach to a Set of Antituberculosis Derivatives
Pasqualoto, KFM; Ferreira, MMC
QSAR & COMBINATORIAL SCIENCE 28 (11-12): 1455-1464 DEC 2009
Three-Dimensional Quantitative Structure-Activity Relationship Study of Antitumor 2-Formylpyridine Thiosemicarbazones Derivatives as Inhibitors of Ribonucleotide Reductase
Three-Dimensional Quantitative Structure-Activity Relationship Study of Antitumor 2-Formylpyridine Thiosemicarbazones Derivatives as Inhibitors of Ribonucleotide Reductase
Ishiki, HM; do Amaral, AT
QSAR & COMBINATORIAL SCIENCE 28 (11-12): 1334-1345 DEC 2009
How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models
How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models
Rinnan, A; Christensen, NJ; Engelsen, SB
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 24 (1): 17-22 JAN 2010
Artificial Neural Network-Based Quantitative Structural Property Relationship for Predicting Boiling Points of Refrigerants
Artificial Neural Network-Based Quantitative Structural Property Relationship for Predicting Boiling Points of Refrigerants
Ghasemi, J; Saaidpour, S
QSAR & COMBINATORIAL SCIENCE 28 (11-12): 1245-1254 DEC 2009
Time-dependent density functional theory-assisted absolute configuration determination of cis-dihydrodiol metabolite produced from isoflavone by biphenyl dioxygenase
Time-dependent density functional theory-assisted absolute configuration determination of cis-dihydrodiol metabolite produced from isoflavone by biphenyl dioxygenase
Seo, J; Kang, SI; Kim, M; et al.
ANALYTICAL BIOCHEMISTRY 397 (1): 29-36 FEB 1 2010
Theoretical Investigation of the Sequential Reductive Dechlorination Pathways of Chlorobenzenes and Chloroanilines
Theoretical Investigation of the Sequential Reductive Dechlorination Pathways of Chlorobenzenes and Chloroanilines
Tas, DO; Prytula, MT; Mulholland, JA; et al.
BIOTECHNOLOGY AND BIOENGINEERING 105 (3): 574-587 FEB 15 2010
Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QM/MM
Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QM/MM
Alzate-Morales, J; Caballero, J
JOURNAL OF CHEMICAL INFORMATION AND MODELING 50 (1): 110-122 JAN 2010
Theoretical Analysis of Aggregation in Block-Copolymer Films: The Optical Signature
Theoretical Analysis of Aggregation in Block-Copolymer Films: The Optical Signature
Giro, R; Davila, LYA; Machado, AM; et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 110 (4): 885-892 MAR 15 2010
Dye-Sensitized Solar Cells Based on a Novel Fluorescent Dye with a Pyridine Ring and a Pyridinium Dye with the Pyridinium Ring Forming Strong Interactions with Nanocrystalline TiO2 Films
Dye-Sensitized Solar Cells Based on a Novel Fluorescent Dye with a Pyridine Ring and a Pyridinium Dye with the Pyridinium Ring Forming Strong Interactions with Nanocrystalline TiO2 Films
Ooyama, Y; Inoue, S; Asada, R; et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (1): 92-100 JAN 2010
Theoretical Study for DNA and RNA on Their Stability Difference
Theoretical Study for DNA and RNA on Their Stability Difference
Feng, F; Yu, JG; Fang, WH
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 30 (12): 2445-2451 DEC 10 2009
A DFT and CASSCF Study of Photocycloaddition Reactions of Biradicals from 6-Amino-2-(3-thienoyl)-1,4-benzoquinone
A DFT and CASSCF Study of Photocycloaddition Reactions of Biradicals from 6-Amino-2-(3-thienoyl)-1,4-benzoquinone
Sharma, G; Abraham, I; Pardasani, RT; et al.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 82 (12): 1477-1484 DEC 15 2009
QM/MM Study on the Catalytic Mechanism of Cellulose Hydrolysis Catalyzed by Cellulase Cel5A from Acidothermus cellulolyticus
QM/MM Study on the Catalytic Mechanism of Cellulose Hydrolysis Catalyzed by Cellulase Cel5A from Acidothermus cellulolyticus
Liu, JL; Wang, XM; Xu, DG
JOURNAL OF PHYSICAL CHEMISTRY B 114 (3): 1462-1470 JAN 28 2010
Electrostatically Self-Assembled Polyoxometalates on Molecular-Dye-Functionalized Diamond
Electrostatically Self-Assembled Polyoxometalates on Molecular-Dye-Functionalized Diamond
Zhong, YL; Ng, W; Yang, JX; et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131 (51): 18293-18298 DEC 30 2009
Organic dyes as small molecule protein-protein interaction inhibitors for the CD40-CD154 costimulatory interaction
Organic dyes as small molecule protein-protein interaction inhibitors for the CD40-CD154 costimulatory interaction
Buchwald, P; Margolles-Clark, E; Kenyon, NS; et al.
JOURNAL OF MOLECULAR RECOGNITION 23 (1): 65-73 JAN-FEB 2010
Calculation of Potential Energy in the Reaction of "F plus HCl -> HF plus Cl" and its Visualization
Calculation of Potential Energy in the Reaction of "F plus HCl -> HF plus Cl" and its Visualization
Ikuo, A; Nagashima, H; Yoshinaga, Y; et al.
CHEMISTRY EDUCATION IN THE ICT AGE : 301-309 2009
Meta-heuristics on quantitative structure-activity relationships: study on polychlorinated biphenyls
Meta-heuristics on quantitative structure-activity relationships: study on polychlorinated biphenyls
Jantschi, L; Bolboaca, SD; Sestras, RE
JOURNAL OF MOLECULAR MODELING 16 (2): 377-386 FEB 2010
Internal Proton Transfer in the External Pyridoxal 5 '-Phosphate Schiff Base in Dopa Decarboxylase
Internal Proton Transfer in the External Pyridoxal 5 '-Phosphate Schiff Base in Dopa Decarboxylase
Lin, YL; Gao, JL
BIOCHEMISTRY 49 (1): 84-94 JAN 12 2010
Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution
Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution
Anisimov, VM; Bugaenko, VL; Cavasotto, CN
CHEMPHYSCHEM 10 (18): 3194-3196 DEC 21 2009
Structure and properties of cobalt(III) porphyrinate molecular complexes
Structure and properties of cobalt(III) porphyrinate molecular complexes
Zaitseva, SV; Zdanovich, SA; Koifman, OI
RUSSIAN JOURNAL OF GENERAL CHEMISTRY 80 (1): 137-143 JAN 2010
Structural and electronic properties of new fullerene derivatives and their possible application as HIV-1 protease inhibitors
Structural and electronic properties of new fullerene derivatives and their possible application as HIV-1 protease inhibitors
Ibrahim, M; Saleh, NA; Hameed, AJ; et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 75 (2): 702-709 FEB 2010
Solvatochromic, acid-base features and time effect of some azo dyes derived from 1,3-benzothiazol-2-ylacetonitrile: Experimental and semiempirical investigations
Solvatochromic, acid-base features and time effect of some azo dyes derived from 1,3-benzothiazol-2-ylacetonitrile: Experimental and semiempirical investigations
Ebead, YH; Selim, MA; Ibrahim, SA
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 75 (2): 760-768 FEB 2010
Crystal Structure and Experimental and Theoretical Studies of the Second-Order Nonlinear Optical Properties of Salts of Triphenylguanidine with Carboxylic Acids
Crystal Structure and Experimental and Theoretical Studies of the Second-Order Nonlinear Optical Properties of Salts of Triphenylguanidine with Carboxylic Acids
Silva, PSP; Cardoso, C; Silva, MR; et al.
JOURNAL OF PHYSICAL CHEMISTRY A 114 (7): 2607-2617 FEB 25 2010
Relative stability of complexes of six-carbon-rings with variable numbers of double bonds: DFT and ab initio results
Relative stability of complexes of six-carbon-rings with variable numbers of double bonds: DFT and ab initio results
Van Sickle, K; Shroyer, MC; Cafiero, M
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 941 (1-3): 78-84 FEB 15 2010
Comparative semiempirical, ab initio, and density functional theory study on the thermodynamic properties of linear and branched perfluoroalkyl sulfonic acids/sulfonyl fluorides, perfluoroalkyl carboxylic acid/acyl fluorides, and perhydroalkyl sulfonic ac
Comparative semiempirical, ab initio, and density functional theory study on the thermodynamic properties of linear and branched perfluoroalkyl sulfonic acids/sulfonyl fluorides, perfluoroalkyl carboxylic acid/acyl fluorides, and perhydroalkyl sulfonic acids, alkanes, and alcohols
Rayne, S; Forest, K
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 941 (1-3): 107-118 FEB 15 2010
New Formulation and Implementation of Vibrational Self-Consistent Field Theory
New Formulation and Implementation of Vibrational Self-Consistent Field Theory
Hansen, MB; Sparta, M; Seidler, P; et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (1): 235-248 JAN 2010
Stability Index Based Quantitative Structure-Activity Relationship Study of beta-Carbolines
Stability Index Based Quantitative Structure-Activity Relationship Study of beta-Carbolines
Sahu, VK; Soni, AK; Singh, PP
ASIAN JOURNAL OF CHEMISTRY 22 (4): 3025-3035 APR 2010
Computational Estimation of Lanthanoid-Water Bond Lengths by Semiempirical Methods
Computational Estimation of Lanthanoid-Water Bond Lengths by Semiempirical Methods
Seitz, M; Alzakhem, N
JOURNAL OF CHEMICAL INFORMATION AND MODELING 50 (2): 217-220 FEB 2010
High multiplicity states in disordered carbon systems: Ab initio and semiempirical study
High multiplicity states in disordered carbon systems: Ab initio and semiempirical study
Khavryuchenko, VD; Khavryuchenko, OV; Lisnyak, VV
CHEMICAL PHYSICS 368 (1-2): 83-86 FEB 18 2010
A DFT Study on Benzotrifuroxan and its Isomers
A DFT Study on Benzotrifuroxan and its Isomers
Turker, L
POLYCYCLIC AROMATIC COMPOUNDS 30 (1): 44-60 2010
Catalytic Asymmetric Michael Additions of alpha-Cyanoacetates
Catalytic Asymmetric Michael Additions of alpha-Cyanoacetates
Jautze, S; Peters, R
SYNTHESIS-STUTTGART (3): 365-388 FEB 2010
Systematic conformational search analysis of the SRR and RRR epimers of 7-hydroxymatairesinol
Systematic conformational search analysis of the SRR and RRR epimers of 7-hydroxymatairesinol
Manni, GL; Barone, G; Duca, D; et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 23 (2): 141-147 FEB 2010
Implementation of redox gradients in hydrogen bonded complexes containing N,N-dimethylaniline, flavin and fullerene derivatives
Implementation of redox gradients in hydrogen bonded complexes containing N,N-dimethylaniline, flavin and fullerene derivatives
Murakami, M; Ohkubo, K; Hasobe, T; et al.
JOURNAL OF MATERIALS CHEMISTRY 20 (8): 1457-1466 2010
Quantum-Chemical Calculations of a Long Proton Wire. Application of a Harmonic Model to Analysis of the Structure of an Ionic Defect in a Water Chain with an Excess Proton
Quantum-Chemical Calculations of a Long Proton Wire. Application of a Harmonic Model to Analysis of the Structure of an Ionic Defect in a Water Chain with an Excess Proton
Isaev, AN
JOURNAL OF PHYSICAL CHEMISTRY A 114 (5): 2201-2212 FEB 11 2010
Effect of spin catalysis in H2S oxidation: A quantum chemical insight
Effect of spin catalysis in H2S oxidation: A quantum chemical insight
Khavryuchenko, VD; Khavryuchenko, OV; Lisnyak, VV
CATALYSIS COMMUNICATIONS 11 (5): 340-345 JAN 25 2010
Trends in the frequencies of nu(AsOxHx-1) [x=2-4] in selected As(V)-containing compounds investigated using quantum chemical calculations
Trends in the frequencies of nu(AsOxHx-1) [x=2-4] in selected As(V)-containing compounds investigated using quantum chemical calculations
Adamescu, A; Gray, H; Stewart, KME; et al.
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE 88 (1): 65-77 JAN 2010
Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions
Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions
Acevedo, O; Jorgensen, WL
ACCOUNTS OF CHEMICAL RESEARCH 43 (1): 142-151 JAN 2010
Quantum chemical investigation of nitrotyrosine (3-nitro-L-tyrosine) and 8-nitroguanine
Quantum chemical investigation of nitrotyrosine (3-nitro-L-tyrosine) and 8-nitroguanine
Erkoc, S; Erkoc, F; Sepici-Dincel, A
AMINO ACIDS 38 (1): 319-327 JAN 2010
Glutathione Transferase A1-1: Catalytic Importance of Arginine 15
Glutathione Transferase A1-1: Catalytic Importance of Arginine 15
Dourado, DFAR; Fernandes, PA; Mannervik, B; et al.
JOURNAL OF PHYSICAL CHEMISTRY B 114 (4): 1690-1697 FEB 4 2010
Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols
Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols
Wang, YN; Chen, JW; Li, XH; et al.
QSAR & COMBINATORIAL SCIENCE 28 (11-12): 1309-1316 DEC 2009
The Gas-phase Structure of the Hexasilsesquioxane Si6O9(OSiMe3)(6)
The Gas-phase Structure of the Hexasilsesquioxane Si6O9(OSiMe3)(6)
Wann, DA; Reilly, AM; Rataboul, F; et al.
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES 64 (11-12): 1269-1275 NOV-DEC 2009
How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models
How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models
Rinnan, A; Christensen, NJ; Engelsen, SB
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 24 (1): 17-22 JAN 2010
MODELING THE STRUCTURE AND SPECTRAL PROPERTIES OF SENSITIZING BLACK DYE FOR NANOCRYSTALLINE TiO2 SOLAR CELLS
MODELING THE STRUCTURE AND SPECTRAL PROPERTIES OF SENSITIZING BLACK DYE FOR NANOCRYSTALLINE TiO2 SOLAR CELLS
Minaev, BF; Khomenko, EM; Yashchuk, LB
JOURNAL OF APPLIED SPECTROSCOPY 76 (6): 772-776 NOV 2009
Theoretical Analysis of Aggregation in Block-Copolymer Films: The Optical Signature
Theoretical Analysis of Aggregation in Block-Copolymer Films: The Optical Signature
Giro, R; Davila, LYA; Machado, AM; et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 110 (4): 885-892 MAR 15 2010
Theoretical Study for DNA and RNA on Their Stability Difference
Theoretical Study for DNA and RNA on Their Stability Difference
Feng, F; Yu, JG; Fang, WH
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 30 (12): 2445-2451 DEC 10 2009
Dithioamide Derivative as an Efficient Inhibitor for Mild Steel in Hydrochloric Acid
Dithioamide Derivative as an Efficient Inhibitor for Mild Steel in Hydrochloric Acid
Deng, JY; Jiang, XH; Li, WH; et al.
ACTA PHYSICO-CHIMICA SINICA 26 (1): 34-38 JAN 2010
Comprehensive Density Functional Theory Study on the Mechanism of Activation of the Nonapeptide Hormone Oxytocin by Metal Ions
Comprehensive Density Functional Theory Study on the Mechanism of Activation of the Nonapeptide Hormone Oxytocin by Metal Ions
Xu, XE; Yu, WB; Huang, ZJ; et al.
JOURNAL OF PHYSICAL CHEMISTRY B 114 (3): 1417-1423 JAN 28 2010
QM/MM Study on the Catalytic Mechanism of Cellulose Hydrolysis Catalyzed by Cellulase Cel5A from Acidothermus cellulolyticus
QM/MM Study on the Catalytic Mechanism of Cellulose Hydrolysis Catalyzed by Cellulase Cel5A from Acidothermus cellulolyticus
Liu, JL; Wang, XM; Xu, DG
JOURNAL OF PHYSICAL CHEMISTRY B 114 (3): 1462-1470 JAN 28 2010
Novel Dimer Based Descriptors with Solvational Computation for QSAR Study of Oxadiazoylbenzoyl-ureas as Novel Insect-growth Regulators
Novel Dimer Based Descriptors with Solvational Computation for QSAR Study of Oxadiazoylbenzoyl-ureas as Novel Insect-growth Regulators
Fan, F; Cheng, JG; Li, Z; et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY 31 (3): 586-591 FEB 2010
Is the [9]Annulene Cation a Mobius Annulene?
Is the [9]Annulene Cation a Mobius Annulene?
Bucher, G; Grimme, S; Huenerbein, R; et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 48 (52): 9971-9974 2009
Calculation of Potential Energy in the Reaction of "F plus HCl -> HF plus Cl" and its Visualization
Calculation of Potential Energy in the Reaction of "F plus HCl -> HF plus Cl" and its Visualization
Ikuo, A; Nagashima, H; Yoshinaga, Y; et al.
CHEMISTRY EDUCATION IN THE ICT AGE : 301-309 2009
New Formulation and Implementation of Vibrational Self-Consistent Field Theory
New Formulation and Implementation of Vibrational Self-Consistent Field Theory
Hansen, MB; Sparta, M; Seidler, P; et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (1): 235-248 JAN 2010
Oxygen Adsorption on beta-Cristobalite Polymorph: Ab Initio Modeling and Semiclassical Time-Dependent Dynamics
Oxygen Adsorption on beta-Cristobalite Polymorph: Ab Initio Modeling and Semiclassical Time-Dependent Dynamics
Rutigliano, M; Zazza, C; Sanna, N; et al.
JOURNAL OF PHYSICAL CHEMISTRY A 113 (52): 15366-15375 DEC 31 2009
Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution
Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution
Anisimov, VM; Bugaenko, VL; Cavasotto, CN
CHEMPHYSCHEM 10 (18): 3194-3196 DEC 21 2009
CONFORMATIONAL ANALYSIS OF ALTERNATING COPOLYMERS AND THEIR ASSOCIATION INTO NANOARCHITECTURES
CONFORMATIONAL ANALYSIS OF ALTERNATING COPOLYMERS AND THEIR ASSOCIATION INTO NANOARCHITECTURES
Chan, ASW; Groves, M; Malardier-Jugroot, C
NANOTECH CONFERENCE & EXPO 2009, VOL 2, TECHNICAL PROCEEDINGS : 439-442 2009
Synthesis of spiro-1-pyrazolines by the reaction of exocyclic alpha,beta,gamma,delta-unsaturated ketones with diazomethane
Synthesis of spiro-1-pyrazolines by the reaction of exocyclic alpha,beta,gamma,delta-unsaturated ketones with diazomethane
Levai, A; Simon, A; Jenei, A; et al.
ARKIVOC : 161-172 Part 12 2009
SYNTHESIS AND CHARACTERIZATION OF POLYPYRROLE NANOWIRES USING ALTERNATING AMPHIPHILIC COPOLYMER NANOTUBES AS TEMPLATES
SYNTHESIS AND CHARACTERIZATION OF POLYPYRROLE NANOWIRES USING ALTERNATING AMPHIPHILIC COPOLYMER NANOTUBES AS TEMPLATES
Chan, ASW; Groves, M; Malardier-Jugroot, C
NANOTECH CONFERENCE & EXPO 2009, VOL 1, TECHNICAL PROCEEDINGS : 379-382 2009
Molecular model of CENS piperidine beta-CD inclusion complex: DFT study
Molecular model of CENS piperidine beta-CD inclusion complex: DFT study
Madi, F; Khatmi, D; Dhaoui, N; et al.
COMPTES RENDUS CHIMIE 12 (12): 1305-1312 DEC 2009
Conformational analyses and MO studies of fl52Al and its analogues as potent protein kinase inhibitors
Author(s): Ikemori-Kawada, M. , Kawai, T. , Goto, M. , Wang, Y.J. , Kawakami, Y.
Publication year: 2009
Journal / Book title: Journal of Chemical Information and Modeling
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Determination of the effective nuclear charge for free ions of transition metals from experimental spectra
Author(s): Babkin, R.Yu. , Lamonova, K.V. , Orel, S.M. , Pashkevich, Y.G.
Publication year: 2009
Journal / Book title: Optics and Spectroscopy (English translation of Optika i Spektroskopiya)
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Novel synthesis of 4H-quinolizine derivatives using sulfonyl ketene dithioacetals
Author(s): Hagimori, M. , Matsui, S. , Mizuyama, N. , Yokota, K. , Nagaoka, J. , ...
Publication year: 2009
Journal / Book title: European Journal of Organic Chemistry
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Mechanism-based categorization of aromatase inhibitors: A potential discovery and screening tool
Author(s): Petkov, P.I. , Temelkov, S. , Villeneuve, D.L. , Ankley, G.T. , Mekenyan, O.G.
Publication year: 2009
Journal / Book title: SAR and QSAR in Environmental Research
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Quantitative structure - Photodegradation relationships of polybrominated diphenyl ethers, phenoxyphenols and selected organochlorines
Author(s): Heimstad, E.S. , Bastos, P.M. , Eriksson, J. , Bergman, Å. , Harju, M.
Publication year: 2009
Journal / Book title: Chemosphere
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Computer simulation study of model nafion membrane in water/methanol solvent
Author(s): Chertovich, A. , Khalatur, P.G. , Khokhlov, A.R.
Publication year: 2009
Journal / Book title: Composite Interfaces
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Self organizing molecular field analysis on a series of human 5α-reductase inhibitors: Unsaturated 3-carboxysteroid
Author(s): Thareja, S. , Aggarwal, S. , Bhardwaj, T.R. , Kumar, M.
Publication year: 2009
Journal / Book title: European Journal of Medicinal Chemistry
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Conformational sampling and energetics of drug-like molecules
Author(s): Foloppe, N. , Chen, I.-J.
Publication year: 2009
Journal / Book title: Current Medicinal Chemistry
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Comparative semiempirical, ab initio, and density functional theory study on the thermodynamic properties of linear and branched perfluoroalkyl sulfonic acids/sulfonyl fluorides, perfluoroalkyl carboxylic acid/acyl fluorides, and perhydroalkyl sulfonic ac
Comparative semiempirical, ab initio, and density functional theory study on the thermodynamic properties of linear and branched perfluoroalkyl sulfonic acids/sulfonyl fluorides, perfluoroalkyl carboxylic acid/acyl fluorides, and perhydroalkyl sulfonic acids, alkanes, and alcohols
Rayne, S; Forest, K
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 941 (1-3): 107-118 FEB 15 2010
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
Korth, M; Pitonak, M; Rezac, J; et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (1): 344-352 JAN 2010
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals
Goerigk, L; Grimme, S
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (1): 107-126 JAN 2010
Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions
Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions
Acevedo, O; Jorgensen, WL
ACCOUNTS OF CHEMICAL RESEARCH 43 (1): 142-151 JAN 2010
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
Korth, M; Pitonak, M; Rezac, J; et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (1): 344-352 JAN 2010
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals
Goerigk, L; Grimme, S
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (1): 107-126 JAN 2010
An Improvement of Quantum Parametric Methods by Using SGSA Parameterization Technique and New Elementary Parametric Functionals
An Improvement of Quantum Parametric Methods by Using SGSA Parameterization Technique and New Elementary Parametric Functionals
Sanchez, M; Oldenhof, M; Freitez, JA; et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 110 (3): 755-764 Sp. Iss. SI MAR 5 2010
Improved hydrogen bonding at the NDDO-type semiempirical quantum mechanical/molecular mechanical interface
Author(s): Wang, Q. , Bryce, R.A.
Publication year: 2009
Journal / Book title: Journal of Chemical Theory and Computation
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Photoconversion of the fluorescent protein EosFP: A hybrid potential simulation study reveals intersystem crossings
Author(s): Lelimousin, M. , Adam, V. , Nienhaus, G.U. , Bourgeois, D. , Field, M.J.
Publication year: 2009
Journal / Book title: Journal of the American Chemical Society
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Steric and solvation effects in ionic SN2 reactions
Author(s): Chen, X. , Regan, C.K. , Craig, S.L. , Krenske, E.H. , Houk, K.N. , ...
Publication year: 2009
Journal / Book title: Journal of the American Chemical Society
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Role of water in the multifaceted catalytic antibody 4B2 for allylic isomerization and kemp elimination reactions
Author(s): Acevedo, O.
Publication year: 2009
Journal / Book title: Journal of Physical Chemistry B
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The hydrolysis activity of adenosine triphosphate in myosin: a theoretical analysis of anomeric effects and the nature of the transition state
Author(s): Yang, Y. , Cui, Q.
Publication year: 2009
Journal / Book title: Journal of Physical Chemistry A
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A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
Korth, M; Pitonak, M; Rezac, J; et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (1): 344-352 JAN 2010
Self-assembly of enantiopure domains: The case of indigo on Cu(111)
Self-assembly of enantiopure domains: The case of indigo on Cu(111)
Villagomez, CJ; Guillermet, O; Goudeau, S; et al.
JOURNAL OF CHEMICAL PHYSICS 132 (7): Art. No. 074705 FEB 21 2010
Comparative semiempirical, ab initio, and density functional theory study on the thermodynamic properties of linear and branched perfluoroalkyl sulfonic acids/sulfonyl fluorides, perfluoroalkyl carboxylic acid/acyl fluorides, and perhydroalkyl sulfonic ac
Comparative semiempirical, ab initio, and density functional theory study on the thermodynamic properties of linear and branched perfluoroalkyl sulfonic acids/sulfonyl fluorides, perfluoroalkyl carboxylic acid/acyl fluorides, and perhydroalkyl sulfonic acids, alkanes, and alcohols
Rayne, S; Forest, K
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 941 (1-3): 107-118 FEB 15 2010
Solvatochromic, acid-base features and time effect of some azo dyes derived from 1,3-benzothiazol-2-ylacetonitrile: Experimental and semiempirical investigations
Solvatochromic, acid-base features and time effect of some azo dyes derived from 1,3-benzothiazol-2-ylacetonitrile: Experimental and semiempirical investigations
Ebead, YH; Selim, MA; Ibrahim, SA
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 75 (2): 760-768 FEB 2010
Synthesis and conformational analysis of azacyclophanes from L-tyrosine
Synthesis and conformational analysis of azacyclophanes from L-tyrosine
Quevedo, R; Ortiz, I; Reyes, A
TETRAHEDRON LETTERS 51 (8): 1216-1219 FEB 24 2010
Crystal Structure and Experimental and Theoretical Studies of the Second-Order Nonlinear Optical Properties of Salts of Triphenylguanidine with Carboxylic Acids
Crystal Structure and Experimental and Theoretical Studies of the Second-Order Nonlinear Optical Properties of Salts of Triphenylguanidine with Carboxylic Acids
Silva, PSP; Cardoso, C; Silva, MR; et al.
JOURNAL OF PHYSICAL CHEMISTRY A 114 (7): 2607-2617 FEB 25 2010
Computational Estimation of Lanthanoid-Water Bond Lengths by Semiempirical Methods
Computational Estimation of Lanthanoid-Water Bond Lengths by Semiempirical Methods
Seitz, M; Alzakhem, N
JOURNAL OF CHEMICAL INFORMATION AND MODELING 50 (2): 217-220 FEB 2010
Stereoselectivity induced by support confinement effects. Aza-pyridinoxazolines: A new family of C-1-symmetric ligands for copper-catalyzed enantioselective cyclopropanation reactions
Stereoselectivity induced by support confinement effects. Aza-pyridinoxazolines: A new family of C-1-symmetric ligands for copper-catalyzed enantioselective cyclopropanation reactions
Garcia, JI; Jimenez-Oses, G; Lopez-Sanchez, B; et al.
DALTON TRANSACTIONS 39 (8): 2098-2107 2010
Heterogeneous Wide Range pH-sensing Materials Allowing Ratiometric Fluorescence Detection Based on Structurally Rigid Analogs of 2,6-distyrylpyridine
Heterogeneous Wide Range pH-sensing Materials Allowing Ratiometric Fluorescence Detection Based on Structurally Rigid Analogs of 2,6-distyrylpyridine
Grygorovych, OV; Moskalenko, SM; Marekha, BA; et al.
JOURNAL OF FLUORESCENCE 20 (1): 115-124 JAN 2010
Computational and Experimental Study of the Structure, Binding Preferences, and Spectroscopy of Nickel(II) and Vanadyl Porphyrins in Petroleum
Computational and Experimental Study of the Structure, Binding Preferences, and Spectroscopy of Nickel(II) and Vanadyl Porphyrins in Petroleum
Stoyanov, SR; Yin, CX; Gray, MR; et al.
JOURNAL OF PHYSICAL CHEMISTRY B 114 (6): 2180-2188 FEB 18 2010
Insight into the mechanism of action of plakortins, simple 1,2-dioxane antimalarials
Insight into the mechanism of action of plakortins, simple 1,2-dioxane antimalarials
Taglialatela-Scafati, O; Fattorusso, E; Romano, A; et al.
ORGANIC & BIOMOLECULAR CHEMISTRY 8 (4): 846-856 2010
4-Aryl-4-oxo-N-phenyl-2-aminylbutyramides as acetyl- and butyrylcholinesterase inhibitors. Preparation, anticholinesterase activity, docking study, and 3D structure-activity relationship based on molecular interaction fields
4-Aryl-4-oxo-N-phenyl-2-aminylbutyramides as acetyl- and butyrylcholinesterase inhibitors. Preparation, anticholinesterase activity, docking study, and 3D structure-activity relationship based on molecular interaction fields
Vitorovic-Todorovic, MD; Juranic, IO; Mandic, LM; et al.
BIOORGANIC & MEDICINAL CHEMISTRY 18 (3): 1181-1193 FEB 1 2010
Quantitative structure-activity relationship (QSAR) studies for predicting activation of the ryanodine receptor type 1 channel complex (RyR1) by polychlorinated biphenyl (PCB) congeners
Quantitative structure-activity relationship (QSAR) studies for predicting activation of the ryanodine receptor type 1 channel complex (RyR1) by polychlorinated biphenyl (PCB) congeners
Rayne, S; Forest, K
JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART A-TOXIC/HAZARDOUS SUBSTANCES & ENVIRONMENTAL ENGINEERING 45 (3): 355-362 2010
Characterization of the conformational ensemble from bioactive N-acylhydrazone derivatives
Characterization of the conformational ensemble from bioactive N-acylhydrazone derivatives
Pol-Fachin, L; Fraga, CAM; Barreiro, EJ; et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING 28 (5): 446-454 JAN 2010
Novel Intramolecular Energy Transfer Probe for the Detection of Benzo[a]pyrene Metabolites in a Homogeneous Competitive Fluorescence Immunoassay
Novel Intramolecular Energy Transfer Probe for the Detection of Benzo[a]pyrene Metabolites in a Homogeneous Competitive Fluorescence Immunoassay
Kupstat, A; Knopp, D; Niessner, R; et al.
JOURNAL OF PHYSICAL CHEMISTRY B 114 (4): 1666-1673 FEB 4 2010
A tentative quantitative structure-toxicity relationship study of benzodiazepine drugs
A tentative quantitative structure-toxicity relationship study of benzodiazepine drugs
Funar-Timofei, S; Ionescu, D; Suzuki, T
TOXICOLOGY IN VITRO 24 (1): 184-200 FEB 2010
Electrochemical kinetic study about cobalt electrodeposition onto GCE and HOPG substrates from sulfate sodium solutions
Electrochemical kinetic study about cobalt electrodeposition onto GCE and HOPG substrates from sulfate sodium solutions
Rios-Reyes, CH; Mendoza-Huizar, LH; Rivera, M
JOURNAL OF SOLID STATE ELECTROCHEMISTRY 14 (4): 659-668 APR 2010
The Gas-phase Structure of the Hexasilsesquioxane Si6O9(OSiMe3)(6)
The Gas-phase Structure of the Hexasilsesquioxane Si6O9(OSiMe3)(6)
Wann, DA; Reilly, AM; Rataboul, F; et al.
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES 64 (11-12): 1269-1275 NOV-DEC 2009
How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models
How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models
Rinnan, A; Christensen, NJ; Engelsen, SB
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 24 (1): 17-22 JAN 2010
The application of No Barrier Theory to the aldol addition reaction
The application of No Barrier Theory to the aldol addition reaction
Guthrie, JP; Bannister, AR; Peiris, S
FARADAY DISCUSSIONS 145: 315-325 2010
Quantum Mechanical Methods for Drug Design
Quantum Mechanical Methods for Drug Design
Zhou, T; Huang, DZ; Caflisch, A
CURRENT TOPICS IN MEDICINAL CHEMISTRY 10 (1): 33-45 JAN 2010
Modeling the overall persistence and environmental mobility of sulfur-containing polychlorinated organic compounds
Modeling the overall persistence and environmental mobility of sulfur-containing polychlorinated organic compounds
Mostrag, A; Puzyn, T; Haranczyk, M
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH 17 (2): 470-477 FEB 2010
Interfacial Impregnation Chemistry in the Synthesis of Cobalt Catalysts Supported on Titania
Interfacial Impregnation Chemistry in the Synthesis of Cobalt Catalysts Supported on Titania
Petsi, T; Panagiotou, GD; Garoufalis, CS; et al.
CHEMISTRY-A EUROPEAN JOURNAL 15 (47): 13090-13104 2009
Theoretical Study for DNA and RNA on Their Stability Difference
Theoretical Study for DNA and RNA on Their Stability Difference
Feng, F; Yu, JG; Fang, WH
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 30 (12): 2445-2451 DEC 10 2009
Calculation of Potential Energy in the Reaction of "F plus HCl -> HF plus Cl" and its Visualization
Calculation of Potential Energy in the Reaction of "F plus HCl -> HF plus Cl" and its Visualization
Ikuo, A; Nagashima, H; Yoshinaga, Y; et al.
CHEMISTRY EDUCATION IN THE ICT AGE : 301-309 2009
How Keggin-Type Polyoxometalates Self-Organize into Crystals
How Keggin-Type Polyoxometalates Self-Organize into Crystals
Mothe-Esteves, P; Pereira, MM; Arichi, J; et al.
CRYSTAL GROWTH & DESIGN 10 (1): 371-378 JAN 2010
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
Korth, M; Pitonak, M; Rezac, J; et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (1): 344-352 JAN 2010
On electronegativity and chemical hardness relationships with aromaticity
On electronegativity and chemical hardness relationships with aromaticity
Tarko, L; Putz, MV
JOURNAL OF MATHEMATICAL CHEMISTRY 47 (1): 487-495 JAN 2010
Monte Carlo method for identification of outlier molecules in QSAR studies
Monte Carlo method for identification of outlier molecules in QSAR studies
Laszlo, T
JOURNAL OF MATHEMATICAL CHEMISTRY 47 (1): 174-190 JAN 2010
A Comparison of (R,R)-Me-DUPHOS and (R,R)-DUPHOS-iPr Ligands in the Pd-0-Catalysed Asymmetric Allylic Alkylation Reaction: Stereochemical and Kinetic Considerations
A Comparison of (R,R)-Me-DUPHOS and (R,R)-DUPHOS-iPr Ligands in the Pd-0-Catalysed Asymmetric Allylic Alkylation Reaction: Stereochemical and Kinetic Considerations
Marinho, VR; Ramalho, JPP; Rodrigues, AI; et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (36): 6311-6317 DEC 2009
An Improvement of Quantum Parametric Methods by Using SGSA Parameterization Technique and New Elementary Parametric Functionals
An Improvement of Quantum Parametric Methods by Using SGSA Parameterization Technique and New Elementary Parametric Functionals
Sanchez, M; Oldenhof, M; Freitez, JA; et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 110 (3): 755-764 Sp. Iss. SI MAR 5 2010
Improved hydrogen bonding at the NDDO-type semiempirical quantum mechanical/molecular mechanical interface
Author(s): Wang, Q. , Bryce, R.A.
Publication year: 2009
Journal / Book title: Journal of Chemical Theory and Computation
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Toward the development of "Nano-QSARs": Advances and challenges
Author(s): Puzyn, T. , Leszczynska, D. , Leszczynski, J.
Publication year: 2009
Journal / Book title: Small
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Interfacial impregnation chemistry in the synthesis of cobalt catalysts supported on titania
Author(s): Petsi, T. , Panagiotou, G.D. , Garoufalis, C.S. , Kordulis, C. , Stathi, P. , ...
Publication year: 2009
Journal / Book title: Chemistry - A European Journal
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Monte Carlo method for identification of outlier molecules in QSAR studies
Author(s): Laszlo, T.
Publication year: 2009
Journal / Book title: Journal of Mathematical Chemistry
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Phosphorane intermediate vs. leaving group stabilization by intramolecular hydrogen bonding in the cleavage of trinucleoside monophosphates: Implications for understanding catalysis by the large ribozymes
Author(s): Lönnberg, T. , Laine, M.
Publication year: 2010
Journal / Book title: Organic and Biomolecular Chemistry
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On electronegativity and chemical hardness relationships with aromaticity
Author(s): Tarko, L. , Putz, M.V.
Publication year: 2009
Journal / Book title: Journal of Mathematical Chemistry
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Synthesis and physical properties of two chiral terpyridyl europium(III) complexes with distinct crystal polarity
Author(s): Li, D.-P. , Li, C.-H. , Wang, J. , Kang, L.-C. , Wu, T. , ...
Publication year: 2009
Journal / Book title: European Journal of Inorganic Chemistry
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Linear free energy relationships of half-wave reduction potentials of (E)-4-aryl-4-oxo-2-butenoic acids
Author(s): Pastor, F.T. , Drakulić, B.J.
Publication year: 2010
Journal / Book title: Tetrahedron Letters
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A tentative quantitative structure-toxicity relationship study of benzodiazepine drugs
Author(s): Funar-Timofei, S. , Ionescu, D. , Suzuki, T.
Publication year: 2010
Journal / Book title: Toxicology in Vitro
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The role of the ionic radius in the ethylene polymerization catalyzed by new group 3 and lanthanide scorpionate complexes
Author(s): Paolucci, G. , Bortoluzzi, M. , Napoli, M. , Longo, P. , Bertolasi, V.
Publication year: 2010
Journal / Book title: Journal of Molecular Catalysis A: Chemical
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Reliability of bond dissociation enthalpy calculated by the PM6 method and experimental TEAC values in antiradical QSAR of flavonoids
Author(s): Amić, D. , Lučić, B.
Publication year: 2010
Journal / Book title: Bioorganic and Medicinal Chemistry
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Global minima of transition metal clusters described by Finnis-Sinclair potentials: A comparison with semi-empirical molecular orbital theory
Author(s): Elliott, J.A. , Shibuta, Y. , Wales, D.J.
Publication year: 2009
Journal / Book title: Philosophical Magazine
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Characterization of the conformational ensemble from bioactive N-acylhydrazone derivatives
Author(s): Pol-Fachin, L. , Fraga, C.A.M. , Barreiro, E.J. , Verli, H.
Publication year: 2010
Journal / Book title: Journal of Molecular Graphics and Modelling
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A comparison of (R,R)-Me-DUPHOS and (R,R)-DUPHOS-iPr ligands in the Pd 0-catalysed asymmetric allylic alkylation reaction: Stereochemical and kinetic considerations
Author(s): Marinho, V.R. , Ramalho, J.P.P. , Rodrigues, A.I. , Burke, A.J.
Publication year: 2009
Journal / Book title: European Journal of Organic Chemistry
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AM1 parameters for cobalt and nickel
Author(s): Kayi, H. , Clark, T.
Publication year: 2010
Journal / Book title: Journal of Molecular Modeling
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Mechanistic study of sn electrodeposition on TiO2 nanotube layers: Thermodynamics, kinetics, nucleation, and growth modes
Author(s): Hanzu, I. , Djenizian, T. , Ortiz, G.F. , Knauth, P.
Publication year: 2009
Journal / Book title: Journal of Physical Chemistry C
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Quantum chemical characterization of Abraham solvation parameters for gas-liquid chromatographic stationary phases
Author(s): Hoffmann, E.A. , Rajkó, R. , Fekete, Z.A. , Körtvélyesi, T.
Publication year: 2009
Journal / Book title: Journal of Chromatography A
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A fullerene silirane derivative to improve the open circuit voltage in a polymer-fullerene solar cell: A theoretical study
Author(s): Morvillo, P. , Bobeico, E.
Publication year: 2008
Journal / Book title: Physica Status Solidi - Rapid Research Letters
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Linear free energy relationship based estimates for the congener specific relative reductive defluorination rates of perfluorinated alkyl compounds
Author(s): Rayne, S. , Forest, K. , Friesen, K.J.
Publication year: 2009
Journal / Book title: Journal of Environmental Science and Health - Part A Toxic/Hazardous Substances and Environmental Engineering
Cited by in Scopus: 2
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