about
Electrostatic basis for the unidirectionality of the primary proton transfer in cytochrome c oxidase.Quantum mechanical energy-based screening of combinatorially generated library of tautomers. TauTGen: a tautomer generator program.Structure and singly occupied molecular orbital analysis of anionic tautomers of guanine.Combinatorial-computational-chemoinformatics (C3) approach to finding and analyzing low-energy tautomers.Navigating molecular worms inside chemical labyrinthsCombinatorial × computational × cheminformatics (C3) approach to characterization of congeneric libraries of organic pollutants.Electron-driven acid-base chemistry: proton transfer from hydrogen chloride to ammonia.Bound anionic states of adenine.Accelerating QM/MM free energy calculations: representing the surroundings by an updated mean charge distribution.Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energiesAutomatic Structure Analysis in High-Throughput Characterization of Porous Materials.Discovery of Most Stable Structures of Neutral and Anionic Phenylalanine through Automated Scanning of Tautomeric and Conformational Spaces.Optimization-Based Design of Metal-Organic Framework Materials.Valence and dipole-bound anions of the most stable tautomers of guanine.Solvation free energies of molecules. The most stable anionic tautomers of uracil.The anionic (9-methyladenine)-(1-methylthymine) base pair solvated by formic acid. A computational and photoelectron spectroscopy study.On enumeration of congeners of common persistent organic pollutants.Modeling the overall persistence and environmental mobility of sulfur-containing polychlorinated organic compounds.Calculation of quantum-mechanical descriptors for QSPR at the DFT level: is it necessary?Chemical hieroglyphs: abstract depiction of complex void space topology of nanoporous materials.Toward a Materials Genome Approach for ionic liquids: synthesis guided by ab initio property maps.Addressing challenges of identifying geometrically diverse sets of crystalline porous materials.Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort.Optimizing nanoporous materials for gas storage.Predicting large CO2 adsorption in aluminosilicate zeolites for postcombustion carbon dioxide capture.How do the partitioning properties of polyhalogenated POPs change when chlorine is replaced with bromine?In silico design of porous polymer networks: high-throughput screening for methane storage materials.Electrostatic potential maps of damaged DNA studied by image analysis tools. 8-Oxoguanine and abasic site lesions.Large-scale computational screening of zeolites for ethane/ethene separation.High-Throughput Characterization of Porous Materials Using Graphics Processing Units.Communication: Remarkable electrophilicity of the oxalic acid monomer: an anion photoelectron spectroscopy and theoretical study.Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models.Effect of excess electron and one water molecule on relative stability of the canonical and zwitterionic tautomers of glycine.Finding adiabatically bound anions of guanine through a combinatorial computational approach.Structure and energetics of clustered damage sites.Stabilization of very rare tautomers of 1-methylcytosine by an excess electron.Photoelectron spectroscopy of adiabatically bound valence anions of rare tautomers of the nucleic acid bases.Characterization and comparison of pore landscapes in crystalline porous materials.Visualization of Molecular Orbitals and the Related Electron Densities.Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models.
P50
Q30369639-D46B0709-B65D-4631-9396-708CFBFC3B8EQ33279801-77184B2B-0314-425B-99AE-DD82E37943B2Q33312482-B2C48C1E-A32B-4897-9BA1-B9B2962957FAQ33548819-6061907E-4C40-4F64-A581-CFA7CF582965Q33564548-269698FC-F690-4383-B701-65BD4CB8D37BQ34433672-D989136B-7DEB-4A44-A967-4DAA43BEF941Q34750338-E17A1CB0-1DAB-4818-8DD9-A590EA6EEFC2Q35690942-9CFC955E-52A5-4D43-9A40-20CE0475457EQ37117919-5A3715F8-DAB1-49CF-8063-C947805F15D5Q37185158-B0E07FBD-C270-486E-9482-A41BC68EDD3CQ40263675-7EDE0E9F-6018-40F8-B41C-8FA1BB17DC82Q40295565-54EA2DBE-A03E-439D-960E-6A9D979955D4Q40303447-80D69B9C-6B95-4A5A-A3E4-3757B0F7162AQ40455244-9E111FE7-E78B-44E6-B950-356CA6100BC3Q42006663-7FC9CBD0-BE9C-469E-B29F-9F83E7B4A7BBQ42940734-E2EB2701-74DB-4807-BC3F-29AD58B64DD7Q42974710-FABCF006-2ACC-4181-AF74-5D26F01AAF52Q43236021-A37D4C0D-798A-4FC5-BD4C-01DDB0065726Q43657482-E46552B5-A75C-48FF-A2A1-E9C706C7D568Q44050145-8097D14F-619D-44BA-8658-57EBFB95D11CQ44449757-E21AFD30-DEFB-47FE-87F0-EA1EB65E14E7Q44598206-42EB8225-17B3-44FA-AB58-DF1395C941FAQ44762982-7A77EF6F-E62C-4F77-AE07-C39EB07DBD04Q44855781-400D2F9D-651B-417E-8C9E-CEDACDC7BEF5Q44986684-7DB07142-704B-4F6D-8A0C-768E225D6474Q45100320-1A49E59E-B341-46E5-B3D0-A0CF82390740Q46108622-92016D1E-B6B2-4DCA-A999-65FCDE12E55EQ46171465-E69A6CC8-51F4-4571-A4FC-AC17C0DF22CFQ46205351-D3FE547A-D1CE-48C8-B525-AE742896EC2DQ46277588-9B10A0F9-3368-42C1-8A53-C9061C6BE49AQ46379443-2E2C0CC8-C478-4C66-B5E5-537BB5308E4BQ46457808-EEC4A0FB-F40B-4992-AD3F-EDDA5D7E5397Q46673856-AA71ED65-5FF9-454D-AEB1-558875C325FBQ46704172-FBCE19DE-188C-465B-BFC5-5C2A9E9B526EQ46723541-BE7641DE-8989-432F-B825-073886804090Q46850806-8D34E8F3-2F7F-42FA-84D7-C429A8D176EEQ46906045-536A6766-0DEC-4C80-8C65-AD71D83D5DC5Q46931681-5D95F5A5-1930-4656-8260-439C163C6CC6Q47741428-8CE6CEC9-9AAF-4783-BF96-6EE8373E0516Q48270752-49FC82C0-A9D6-4CD7-B4A2-A71D9EC25366
P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Maciej Haranczyk
@ast
Maciej Haranczyk
@en
Maciej Haranczyk
@es
Maciej Haranczyk
@nl
Maciej Haranczyk
@sl
type
label
Maciej Haranczyk
@ast
Maciej Haranczyk
@en
Maciej Haranczyk
@es
Maciej Haranczyk
@nl
Maciej Haranczyk
@sl
prefLabel
Maciej Haranczyk
@ast
Maciej Haranczyk
@en
Maciej Haranczyk
@es
Maciej Haranczyk
@nl
Maciej Haranczyk
@sl
P1053
A-6380-2014
P106
P21
P2456
P31
P3829
P496
0000-0001-7146-9568