| Item Type | Name |
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Academic Article
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Dependence of deformability of geometries and characteristics of intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides on DNA conformations.
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Academic Article
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Homonuclear versus heteronuclear resonance-assisted hydrogen bonds: tautomerism, aromaticity, and intramolecular hydrogen bonding in heterocyclic systems with different exocyclic proton donor/acceptor.
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Academic Article
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Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues.
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Academic Article
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Formation and hydrogen release of hydrazine bisborane: transfer vs. attachment of a borane.
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Academic Article
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Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach.
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Academic Article
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Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs.
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Academic Article
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Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study.
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Academic Article
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Toward robust computational electrochemical predicting the environmental fate of organic pollutants.
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Academic Article
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Hydrazine bisalane is a potential compound for chemical hydrogen storage. A theoretical study.
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Academic Article
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Aromatic Base Stacking in DNA: From ab initio Calculations to Molecular Dynamics Simulations.
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Academic Article
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Computational study on C-H...p interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene.
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Academic Article
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Theoretical study of the decomposition of formamide in the presence of water molecules.
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Academic Article
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Theoretical studies on interactions between low energy electrons and protein-DNA fragments: valence anions of AT-amino acids side chain complexes.
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Academic Article
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Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be).
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Academic Article
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Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form.
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Academic Article
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DFT M06-2X investigation of alkaline hydrolysis of nitroaromatic compounds.
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Academic Article
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The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines.
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Academic Article
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From formamide to purine: an energetically viable mechanistic reaction pathway.
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Academic Article
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B-DNA characteristics are preserved in double stranded d(A)3?d(T)3 and d(G)3?d(C)3 mini-helixes: conclusions from DFT/M06-2X study.
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Academic Article
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Homodimers of cytosine and 1-methylcytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents.
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Academic Article
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Encapsulation and selectivity of sulfate with a furan-based hexaazamacrocyclic receptor in water.
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Academic Article
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Modeling the intermolecular interactions: molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide.
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Academic Article
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Structural waters in the minor and major grooves of DNA--a major factor governing structural adjustments of the A-T mini-helix.
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Academic Article
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Experimental and theoretical studies on halide binding with a p-xylyl-based azamacrocycle.
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Academic Article
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Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation.
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Academic Article
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Electron interaction with a DNA duplex: dCpdC:dGpdG.
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Academic Article
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In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation.
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Academic Article
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Exploring Relative Thermodynamic Stabilities of Formic Acid and Formamide Dimers - Role of Low-Frequency Hydrogen-Bond Vibrations.
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Academic Article
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Synthesis and anion binding studies of tris(3-aminopropyl)amine-based tripodal urea and thiourea receptors: Proton transfer-induced selectivity for hydrogen sulfate over sulfate.
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Academic Article
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Remarkable hexafunctional anion receptor with operational urea-based inner cleft and thiourea-based outer cleft: Novel design with high-efficiency for sulfate binding.
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Academic Article
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d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics.
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Academic Article
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Theoretical investigation of the molecular structure of the pi kappa DNA base pair.
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Academic Article
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Understanding the influence of low-frequency vibrations on the hydrogen bonds of acetic acid and acetamide dimers.
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Academic Article
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Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies.
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Academic Article
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Base stacking and hydrogen bonding in protonated cytosine dimer: the role of molecular ion-dipole and induction interactions.
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Academic Article
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Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: ab initio quantum-chemical and empirical potential study.
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Academic Article
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Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study.
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Academic Article
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Conformational analysis of canonical 2-deoxyribonucleotides. 2. Purine nucleotides.
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Academic Article
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Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases.
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Academic Article
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Unique tertiary and neighbor interactions determine conservation patterns of Cis Watson-Crick A/G base-pairs.
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Academic Article
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Theoretical Ab initio study of the effects of methylation on the nature of hydrogen bonding in A:T base pair.
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Academic Article
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Conformational analysis of canonical 2-deoxyribonucleotides. 1. Pyrimidine nucleotides.
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Academic Article
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Charges of phosphate groups. A role in stabilization of 2'-deoxyribonucleotides. A DFT investigation.
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Academic Article
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Spectroscopic characteristics of the micro-environmentally induced H-bond transformation in anil-type species: experimental and theoretical study.
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Academic Article
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Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine.
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Academic Article
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Cooperativity in hydrogen-bonded interactions: ab initio and "atoms in molecules" analyses.
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Academic Article
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Solvation of H3O+ by phenol: hydrogen bonding vs pi complexation.
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Academic Article
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Findings on the electron-attachment-induced abasic site in a DNA double helix.
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Academic Article
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H-bonding patterns in the platinated guanine-cytosine base pair and guanine-cytosine-guanine-cytosine base tetrad: an electron density deformation analysis and AIM study.
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Academic Article
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Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study.
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Academic Article
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Heteronuclear intermolecular resonance-assisted hydrogen bonds. The structure of pyrrole-2-carboxamide (PyCa).
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Academic Article
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The possible covalent nature of N-H...O hydrogen bonds in formamide dimer and related systems: an ab initio study.
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Academic Article
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Phosphonylation mechanisms of sarin and acetylcholinesterase: a model DFT study.
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Academic Article
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Molecular basis of the recognition process: hydrogen-bonding patterns in the guanine primary recognition site of ribonuclease T1.
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Academic Article
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How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions.
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Academic Article
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Non-Watson-Crick base pairing in RNA. quantum chemical analysis of the cis Watson-Crick/sugar edge base pair family.
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Academic Article
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Principles of RNA base pairing: structures and energies of the trans Watson-Crick/sugar edge base pairs.
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Academic Article
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Hydrogen-bonding interactions in the binding of loop 1 of fasciculin 2 to Torpedo californica acetylcholinesterase: a density functional theory study.
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Academic Article
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Thermodynamics and kinetics of intramolecular proton transfer in Guanine. Post Hartree-Fock study.
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Academic Article
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Effect of hydration on the lowest singlet PiPi* excited-state geometry of guanine: a theoretical study.
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Academic Article
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Aromaticity-controlled tautomerism and resonance-assisted hydrogen bonding in heterocyclic enaminone-iminoenol systems.
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Academic Article
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Theoretical studies on the mechanism of C-P bond cleavage of a model alpha-aminophosphonate in acidic condition.
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Academic Article
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Tautomeric equilibrium, stability, and hydrogen bonding in 2'-deoxyguanosine monophosphate complexed with Mg2+.
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Academic Article
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Nonplanar DNA base pairs.
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Academic Article
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Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study.
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Academic Article
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CL-20 photodecomposition: ab initio foundations for identification of products.
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Academic Article
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Valence anions of 9-methylguanine-1-methylcytosine complexes. Computational and photoelectron spectroscopy studies.
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Academic Article
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Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine.
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Academic Article
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Effect of a pH change on the conformational stability of the modified nucleotide queuosine monophosphate.
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Academic Article
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Intriguing relations of interaction energy components in stacked nucleic acids.
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Concept
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Hydrogen Cyanide
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Concept
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Hydrogen
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Concept
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Hydrogen Bonding
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Concept
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Hydrogen-Ion Concentration
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Academic Article
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Computational and Theoretical Chemistry
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Academic Article
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Effect of Microenvironment on the Geometrical Structure of d(A)5 d(T)5 and d(G)5 d(C)5 DNA Mini-Helixes and the Dickerson Dodecamer: A Density Functional Theory Study.
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Academic Article
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Decomposition of 2,4,6-trinitrotoluene (TNT) and 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) by Fe13O13 nanoparticle: density functional theory study.
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