Published in J Phys Chem A on July 11, 2007
Functionalization of graphene: covalent and non-covalent approaches, derivatives and applications. Chem Rev (2012) 3.19
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs. Phys Chem Chem Phys (2006) 2.55
Accurate interaction energies of hydrogen-bonded nucleic acid base pairs. J Am Chem Soc (2004) 2.51
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures. J Chem Theory Comput (2011) 1.76
Nature and magnitude of aromatic stacking of nucleic acid bases. Phys Chem Chem Phys (2008) 1.56
Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories. Chem Rev (2010) 1.52
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations. J Comput Chem (2007) 1.46
Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps. Chemistry (2006) 1.46
Blue shifts vs red shifts in sigma-hole bonding. J Mol Model (2008) 1.43
Comment on "Electronic structures, vibrational and thermochemical properties of neutral and charged niobium clusters Nb(n), n = 7-12". J Phys Chem A (2011) 1.38
Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems. J Phys Chem A (2007) 1.38
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods. J Chem Theory Comput (2009) 1.30
Photochemical selectivity in guanine-cytosine base-pair structures. Proc Natl Acad Sci U S A (2004) 1.23
Unexpected structures of aluminum oxide clusters in the gas phase. Angew Chem Int Ed Engl (2007) 1.15
Molecular dynamics simulations and thermodynamics analysis of DNA-drug complexes. Minor groove binding between 4',6-diamidino-2-phenylindole and DNA duplexes in solution. J Am Chem Soc (2003) 1.14
Infrared spectroscopy and theoretical studies on gas-phase protonated leu-enkephalin and its fragments: direct experimental evidence for the mobile proton. J Am Chem Soc (2007) 1.13
CO oxidation as a prototypical reaction for heterogeneous processes. Angew Chem Int Ed Engl (2011) 1.12
Comparison of intrinsic stacking energies of ten unique dinucleotide steps in A-RNA and B-DNA duplexes. Can we determine correct order of stability by quantum-chemical calculations? J Phys Chem B (2010) 1.12
Manipulation and control of molecular beams. Chem Rev (2012) 1.10
Gas-phase spectroscopy of biomolecular building blocks. Annu Rev Phys Chem (2007) 1.08
Czech bibliometric system fosters mediocre research. Nature (2009) 1.08
Non-covalent interactions in biomacromolecules. Phys Chem Chem Phys (2007) 1.07
Infrared spectroscopy of the microhydrated nitrate ions NO(3)(-)(H2O)(1-6). J Phys Chem A (2009) 1.07
Critical effect of the N2 amino group on structure, dynamics, and elasticity of DNA polypurine tracts. Biophys J (2002) 1.07
Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field. Phys Chem Chem Phys (2008) 1.06
Structures of neutral Au7, Au19, and Au20 clusters in the gas phase. Science (2008) 1.04
Pairing of isolated nucleobases: double resonance laser spectroscopy of adenine-thymine. Chemphyschem (2003) 1.02
Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations. J Am Chem Soc (2005) 1.02
Vibrational spectroscopy of bare and solvated ionic complexes of biological relevance. Mass Spectrom Rev (2009) 1.02
Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions. Phys Chem Chem Phys (2010) 1.02
Spectroscopic and theoretical evidence for oxazolone ring formation in collision-induced dissociation of peptides. J Am Chem Soc (2005) 1.01
Catching proteins in liquid helium droplets. Phys Rev Lett (2010) 1.00
Infrared spectroscopy of phenylalanine Ag(I) and Zn(II) complexes in the gas phase. J Am Chem Soc (2006) 1.00
On the importance and origin of aromatic interactions in chemistry and biodisciplines. Acc Chem Res (2012) 0.99
Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study. Chemistry (2005) 0.99
Selector for structural isomers of neutral molecules. Phys Rev Lett (2008) 0.98
Evidence for the role of tetramethylethylenediamine in aqueous Negishi cross-coupling: synthesis of nonproteinogenic phenylalanine derivatives on water. J Org Chem (2011) 0.98
Quantum-state resolved bimolecular collisions of velocity-controlled OH with NO radicals. Science (2012) 0.98
Hydrogen bonding and cooperativity in isolated and hydrated sugars: mannose, galactose, glucose, and lactose. J Am Chem Soc (2005) 0.97
On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level. J Chem Phys (2005) 0.96
Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes. J Phys Chem A (2007) 0.96
Pure samples of individual conformers: the separation of stereoisomers of complex molecules using electric fields. Angew Chem Int Ed Engl (2009) 0.96
Laser-induced alignment and orientation of quantum-state-selected large molecules. Phys Rev Lett (2009) 0.96
Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranes. J Med Chem (2009) 0.96
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Part 4. Uracil and thymine. Phys Chem Chem Phys (2005) 0.96
Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic simulations. Chemistry (2005) 0.96
Another role of proline: stabilization interactions in proteins and protein complexes concerning proline and tryptophane. Phys Chem Chem Phys (2008) 0.96
Na+, Mg2+, and Zn2+ binding to all tautomers of adenine, cytosine, and thymine and the eight most stable keto/enol tautomers of guanine: a correlated ab initio quantum chemical study. J Phys Chem B (2006) 0.95
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases. Proc Natl Acad Sci U S A (2010) 0.95
Effect of peptide fragment size on the propensity of cyclization in collision-induced dissociation: oligoglycine b(2)-b(8). J Am Chem Soc (2009) 0.95
The accuracy of quantum chemical methods for large noncovalent complexes. J Chem Theory Comput (2013) 0.94
A reliable docking/scoring scheme based on the semiempirical quantum mechanical PM6-DH2 method accurately covering dispersion and H-bonding: HIV-1 protease with 22 ligands. J Phys Chem B (2010) 0.93
Reaction products in mass spectrometry elucidated with infrared spectroscopy. Phys Chem Chem Phys (2007) 0.93
Structure of 2,4-diaminopyrimidine-theobromine alternate base pairs. J Phys Chem A (2011) 0.92
Electron photodetachment dissociation of DNA polyanions in a quadrupole ion trap mass spectrometer. Anal Chem (2006) 0.92
Gas-phase deprotonation of p-hydroxybenzoic acid investigated by IR spectroscopy: solution-phase structure is retained upon ESI. J Am Chem Soc (2009) 0.91
Phase space manipulation of cold free radical OH molecules. Phys Rev Lett (2003) 0.91
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. guanine: surprising stabilization of rare tautomers in aqueous solution. J Am Chem Soc (2003) 0.91
Conformers of guanosines and their vibrations in the electronic ground and excited states, as revealed by double-resonance spectroscopy and ab initio calculations. Chemphyschem (2004) 0.91
Probing the glycosidic linkage: UV and IR ion-dip spectroscopy of a lactoside. J Am Chem Soc (2004) 0.90
Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations. Phys Chem Chem Phys (2010) 0.90
Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors. J Comput Aided Mol Des (2011) 0.90
IR spectroscopy of gas-phase C60-. Phys Chem Chem Phys (2008) 0.89
Photoexcitation of mass/charge selected hemin+, caught in helium nanodroplets. Phys Chem Chem Phys (2012) 0.89
State- and conformer-selected beams of aligned and oriented molecules for ultrafast diffraction studies. Phys Chem Chem Phys (2010) 0.89
Charge-state resolved mid-infrared spectroscopy of a gas-phase protein. Phys Chem Chem Phys (2005) 0.89
Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by dispersion energy: quantum chemical calculations and molecular mechanics simulations. Chemistry (2005) 0.89
C-H stretching vibrational shift of benzene dimer: consistency of experiment and calculation. Chemphyschem (2007) 0.89
Effects of alkaline earth metal ion complexation on amino acid zwitterion stability: results from infrared action spectroscopy. J Am Chem Soc (2008) 0.88
Quantum-state selection, alignment, and orientation of large molecules using static electric and laser fields. J Chem Phys (2009) 0.88
Structures of protonated dipeptides: the role of arginine in stabilizing salt bridges. J Am Chem Soc (2009) 0.88
Structure of isolated tryptophyl-glycine dipeptide and tryptophyl-glycyl-glycine tripeptide: ab initio SCC-DFTB-D molecular dynamics simulations and high-level correlated ab initio quantum chemical calculations. J Phys Chem B (2006) 0.88
Quantum reflection of He2 several nanometers above a grating surface. Science (2011) 0.88
Ethyl glucuronide, ethyl sulfate, and ethanol in urine after intensive exposure to high ethanol content mouthwash. J Anal Toxicol (2011) 0.88
Differentiation of isomers by wavelength-tunable infrared multiple-photon dissociation-mass spectrometry: application to glucose-containing disaccharides. Anal Chem (2006) 0.88
Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data. Chemphyschem (2009) 0.88
Stacking interactions. Phys Chem Chem Phys (2008) 0.88
Emergence of symmetry and chirality in crown ether complexes with alkali metal cations. J Phys Chem A (2010) 0.87
Distinguishing isobaric phosphated and sulfated carbohydrates by coupling of mass spectrometry with gas phase vibrational spectroscopy. Phys Chem Chem Phys (2014) 0.87
Amide-I and -II vibrations of the cyclic beta-sheet model peptide gramicidin S in the gas phase. J Am Chem Soc (2010) 0.87
Ethyl glucuronide, ethyl sulfate, and ethanol in urine after sustained exposure to an ethanol-based hand sanitizer. J Anal Toxicol (2011) 0.87
Interaction of carboranes with biomolecules: formation of dihydrogen bonds. Chemphyschem (2006) 0.87
The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations. J Chem Theory Comput (2011) 0.86
Hydration and stability of nucleic acid bases and base pairs. Phys Chem Chem Phys (2006) 0.86
Stepwise solvation of an amino acid: the appearance of zwitterionic structures. J Phys Chem A (2007) 0.86
Interaction energies for the purine inhibitor roscovitine with cyclin-dependent kinase 2: correlated ab initio quantum-chemical, DFT and empirical calculations. Chemistry (2006) 0.86
Loss of dispersion energy changes the stability and folding/unfolding equilibrium of the Trp-cage protein. J Phys Chem B (2009) 0.86
Quantification of the interaction forces between metals and graphene by quantum chemical calculations and dynamic force measurements under ambient conditions. ACS Nano (2013) 0.86