PubRank

Pavel Hobza

Author PubWeight™ 109.13‹?›

Top papers

Rank Title Journal Year PubWeight™‹?›
1 Functionalization of graphene: covalent and non-covalent approaches, derivatives and applications. Chem Rev 2012 3.19
2 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
3 Accurate interaction energies of hydrogen-bonded nucleic acid base pairs. J Am Chem Soc 2004 2.51
4 S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures. J Chem Theory Comput 2011 1.76
5 Nature and magnitude of aromatic stacking of nucleic acid bases. Phys Chem Chem Phys 2008 1.56
6 Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories. Chem Rev 2010 1.52
7 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
8 Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps. Chemistry 2006 1.46
9 Blue shifts vs red shifts in sigma-hole bonding. J Mol Model 2008 1.43
10 True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment. J Am Chem Soc 2003 1.40
11 Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems. J Phys Chem A 2007 1.38
12 A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods. J Chem Theory Comput 2009 1.30
13 Photochemical selectivity in guanine-cytosine base-pair structures. Proc Natl Acad Sci U S A 2004 1.23
14 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
15 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
16 Intercalators. 1. Nature of stacking interactions between intercalators (ethidium, daunomycin, ellipticine, and 4',6-diaminide-2-phenylindole) and DNA base pairs. Ab initio quantum chemical, density functional theory, and empirical potential study. J Am Chem Soc 2002 1.11
17 Gas-phase spectroscopy of biomolecular building blocks. Annu Rev Phys Chem 2007 1.08
18 Czech bibliometric system fosters mediocre research. Nature 2009 1.08
19 Non-covalent interactions in biomacromolecules. Phys Chem Chem Phys 2007 1.07
20 Critical effect of the N2 amino group on structure, dynamics, and elasticity of DNA polypurine tracts. Biophys J 2002 1.07
21 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
22 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
23 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
24 On the importance and origin of aromatic interactions in chemistry and biodisciplines. Acc Chem Res 2012 0.99
25 Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study. Chemistry 2005 0.99
26 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
27 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
28 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
29 Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranes. J Med Chem 2009 0.96
30 Another role of proline: stabilization interactions in proteins and protein complexes concerning proline and tryptophane. Phys Chem Chem Phys 2008 0.96
31 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
32 Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases. Proc Natl Acad Sci U S A 2010 0.95
33 The accuracy of quantum chemical methods for large noncovalent complexes. J Chem Theory Comput 2013 0.94
34 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
35 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
36 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
37 Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2 and CCSD(T) levels. J Phys Chem A 2005 0.90
38 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
39 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
40 C-H stretching vibrational shift of benzene dimer: consistency of experiment and calculation. Chemphyschem 2007 0.89
41 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
42 Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data. Chemphyschem 2009 0.88
43 Stacking interactions. Phys Chem Chem Phys 2008 0.88
44 Interaction of carboranes with biomolecules: formation of dihydrogen bonds. Chemphyschem 2006 0.87
45 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
46 Hydration and stability of nucleic acid bases and base pairs. Phys Chem Chem Phys 2006 0.86
47 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
48 Loss of dispersion energy changes the stability and folding/unfolding equilibrium of the Trp-cage protein. J Phys Chem B 2009 0.86
49 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
50 The charge-transfer states in a stacked nucleobase dimer complex: a benchmark study. J Comput Chem 2010 0.86
51 DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo. Chemistry 2007 0.85
52 Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer. Chemphyschem 2008 0.85
53 Dispersion interactions govern the strong thermal stability of a protein. Chemistry 2007 0.85
54 Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine. Phys Chem Chem Phys 2010 0.85
55 The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking. Phys Chem Chem Phys 2005 0.85
56 Origin of the X-Hal (Hal = Cl, Br) bond-length change in the halogen-bonded complexes. J Phys Chem A 2008 0.85
57 On the origin of red and blue shifts of X-H and C-H stretching vibrations in formic acid (formate ion) and proton donor complexes. Chemphyschem 2007 0.85
58 Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings. J Phys Chem A 2005 0.85
59 Theoretical study on the complexes of benzene with isoelectronic nitrogen-containing heterocycles. Chemphyschem 2008 0.84
60 Plugging the explicit σ-holes in molecular docking. Chem Commun (Camb) 2012 0.84
61 Modulation of aldose reductase inhibition by halogen bond tuning. ACS Chem Biol 2013 0.84
62 Potential-energy and free-energy surfaces of glycyl-phenylalanyl-alanine (GFA) tripeptide: experiment and theory. Chemistry 2008 0.84
63 New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid bases. J Comput Chem 2003 0.84
64 Nonadiabatic dynamics of uracil: population split among different decay mechanisms. J Phys Chem A 2011 0.83
65 Guanine-aspartic acid interactions probed with IR-UV resonance spectroscopy. Phys Chem Chem Phys 2010 0.83
66 Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides. J Phys Chem A 2007 0.82
67 Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry. J Chem Phys 2007 0.82
68 Ferrocene-modified purines as potential electrochemical markers: synthesis, crystal structures, electrochemistry and cytostatic activity of (ferrocenylethynyl)- and (ferrocenylethyl)purines. Chemistry 2004 0.82
69 Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems. J Phys Chem A 2007 0.82
70 Stability of nucleic acid base pairs in organic solvents: molecular dynamics, molecular dynamics/quenching, and correlated ab initio study. J Phys Chem B 2007 0.81
71 Stretched DNA investigated using molecular-dynamics and quantum-mechanical calculations. Biophys J 2010 0.81
72 Identifying stabilizing key residues in proteins using interresidue interaction energy matrix. Proteins 2008 0.81
73 Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions. J Phys Chem A 2012 0.81
74 On the nature of the stabilization of benzene···dihalogen and benzene···dinitrogen complexes: CCSD(T)/CBS and DFT-SAPT calculations. Chemphyschem 2011 0.81
75 Microhydration of guanine...cytosine base pairs, a theoretical Study on the role of water in stability, structure and tautomeric equilibrium. Phys Chem Chem Phys 2009 0.81
76 The relative roles of electrostatics and dispersion in the stabilization of halogen bonds. Phys Chem Chem Phys 2013 0.81
77 Halogen bonded complexes between volatile anaesthetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study. Phys Chem Chem Phys 2011 0.80
78 Theoretical calculation of the NMR spin-spin coupling constants and the NMR shifts allow distinguishability between the specific direct and the water-mediated binding of a divalent metal cation to guanine. J Am Chem Soc 2004 0.80
79 Does stacking restrain the photodynamics of individual nucleobases? J Am Chem Soc 2010 0.80
80 On the nature of DNA-duplex stability. Chemistry 2007 0.80
81 On the reliability of the AMBER force field and its empirical dispersion contribution for the description of noncovalent complexes. Chemphyschem 2010 0.80
82 Semiempirical quantum mechanical method PM6-DH2X describes the geometry and energetics of CK2-inhibitor complexes involving halogen bonds well, while the empirical potential fails. J Phys Chem B 2011 0.80
83 How the stabilization of INK4 tumor suppressor 3D structure evaluated by quantum chemical and molecular mechanics calculations corresponds well with experimental results: interplay of association enthalpy, entropy, and solvation effects. J Phys Chem B 2006 0.80
84 On the nature of stabilization in weak, medium, and strong charge-transfer complexes: CCSD(T)/CBS and SAPT calculations. J Phys Chem A 2011 0.80
85 The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole. Phys Chem Chem Phys 2014 0.80
86 Non-standard base pairing and stacked structures in methyl xanthine clusters. Phys Chem Chem Phys 2008 0.80
87 The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine. J Phys Chem B 2008 0.79
88 Adenine ribbon stabilized by Watson-Crick and Hoogsteen hydrogen bonds: WFT and DFT study. Phys Chem Chem Phys 2010 0.79
89 MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration. Chemphyschem 2013 0.79
90 Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches. J Phys Chem B 2013 0.79
91 How the shape of the NH2 group depends on the substituent effect and H-bond formation in derivatives of aniline. J Phys Chem A 2007 0.78
92 Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide. J Comput Chem 2008 0.78
93 Exceptional thermodynamic stability of DNA duplexes modified by nonpolar base analogues is due to increased stacking interactions and favorable solvation: Correlated ab initio calculations and molecular dynamics simulations. Chemistry 2006 0.78
94 Hydrogen-bonded complexes of phenylacetylene with water, methanol, ammonia, and methylamine. The origin of methyl group-induced hydrogen bond switching. J Phys Chem A 2009 0.78
95 Quantum mechanics-based scoring rationalizes the irreversible inactivation of parasitic Schistosoma mansoni cysteine peptidase by vinyl sulfone inhibitors. J Phys Chem B 2013 0.78
96 Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions. Phys Chem Chem Phys 2010 0.78
97 Model of peptide bond-aromatic ring interaction: correlated ab initio quantum chemical study. J Phys Chem B 2007 0.78
98 QM/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II. J Phys Chem B 2013 0.78
99 Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study. Phys Chem Chem Phys 2014 0.78
100 Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest. Phys Chem Chem Phys 2007 0.77
101 The structure and vibrational dynamics of the pyrrole dimer. Phys Chem Chem Phys 2009 0.77
102 Analysis of energy stabilization inside the hydrophobic core of rubredoxin. Chemphyschem 2009 0.77
103 Quantum mechanical scoring: structural and energetic insights into cyclin-dependent kinase 2 inhibition by pyrazolo[1,5-a]pyrimidines. Curr Comput Aided Drug Des 2013 0.77
104 Study of the nature of improper blue-shifting hydrogen bonding and standard hydrogen bonding in the X3CH...OH2 and XH...OH2 complexes (X = F, Cl, Br, I): A correlated Ab initio study. Chemphyschem 2002 0.77
105 Energy barriers between H-bonded and stacked structures of 9-methyladenine...1-methylthymine and 9-methylguanine...1-methylcytosine complexes. Chem Commun (Camb) 2009 0.77
106 Ligand conformational and solvation/desolvation free energy in protein-ligand complex formation. J Phys Chem B 2011 0.77
107 On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations. J Chem Theory Comput 2011 0.77
108 Interaction of heteroboranes with biomolecules. Part 2. The effect of various metal vertices and exo-substitutions. Phys Chem Chem Phys 2007 0.77
109 On the importance of electron correlation effects for the intramolecular stacking geometry of a bis-thiophene derivative. J Phys Chem A 2008 0.77
110 DNA adduct formation from quaternary benzo[c]phenanthridine alkaloids sanguinarine and chelerythrine as revealed by the 32P-postlabeling technique. Chem Biol Interact 2002 0.77
111 Double-helical --> ladder structural transition in the B-DNA is induced by a loss of dispersion energy. J Am Chem Soc 2008 0.77
112 Characteristics of a σ-Hole and the Nature of a Halogen Bond. Top Curr Chem 2015 0.77
113 The dominant role of chalcogen bonding in the crystal packing of 2D/3D aromatics. Angew Chem Int Ed Engl 2014 0.77
114 A comparison of ab initio quantum-mechanical and experimental D0 binding energies of eleven H-bonded and eleven dispersion-bound complexes. Phys Chem Chem Phys 2015 0.77
115 Chalcogen and pnicogen bonds in complexes of neutral icosahedral and bicapped square-antiprismatic heteroboranes. J Phys Chem A 2015 0.76
116 On the nature of the surprisingly small (red) shift in the halothane...acetone complex. Chemphyschem 2007 0.76
117 On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acid···I2 and DABCO···I2 complexes. Phys Chem Chem Phys 2014 0.76
118 Electronic coupling in the excited electronic state of stacked DNA base homodimers. Phys Chem Chem Phys 2007 0.76
119 Interactions of boranes and carboranes with aromatic systems: CCSD(T) complete basis set calculations and DFT-SAPT analysis of energy components. J Phys Chem A 2010 0.76
120 MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets. Phys Chem Chem Phys 2011 0.76
121 The effect of C5 substitution on the photochemistry of uracil. Phys Chem Chem Phys 2010 0.76
122 Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies. Phys Chem Chem Phys 2007 0.76
123 Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes. J Comput Chem 2011 0.76
124 The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies. Phys Chem Chem Phys 2009 0.76
125 Large-Scale Quantitative Assessment of Binding Preferences in Protein-Nucleic Acid Complexes. J Chem Theory Comput 2015 0.76
126 Isolated gramicidin peptides probed by IR spectroscopy. Chemphyschem 2011 0.76
127 Hydrogen-bonded nucleic acid base pairs containing unusual base tautomers: complete basis set calculations at the MP2 and CCSD(T) levels. J Phys Chem B 2007 0.76
128 Nature of bonding in nine planar hydrogen-bonded adenine...thymine base pairs. J Phys Chem B 2009 0.76
129 Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers. J Mol Model 2013 0.76
130 Sequence-dependent configurational entropy change of DNA upon intercalation. J Phys Chem B 2010 0.76
131 The mid-IR spectra of 9-ethyl guanine, guanosine, and 2-deoxyguanosine. J Phys Chem A 2007 0.76
132 On the nature of the stabilisation of the Eπ pnicogen bond in the SbCl3toluene complex. Chem Commun (Camb) 2016 0.76
133 Theoretical investigations into the blue-shifting hydrogen bond in benzene complexes. Chemphyschem 2006 0.76
134 Binding energies of the π-stacked anisole dimer: new molecular beam-laser spectroscopy experiments and CCSD(T) calculations. Chemistry 2015 0.76
135 Statistical analysis of σ-holes: a novel complementary view on halogen bonding. Phys Chem Chem Phys 2014 0.75
136 On the role of London dispersion forces in biomolecular structure determination. J Phys Chem B 2011 0.75
137 Theoretical study of the stability of the DNA duplexes modified by a series of hydrophobic base analogues. Chemistry 2009 0.75
138 Electronic splitting in the excited states of DNA base homodimers and -trimers: an evaluation of short-range and Coulombic interactions. Phys Chem Chem Phys 2008 0.75
139 Structure and energetics of the anisole-Ar(n) (n = 1, 2, 3) complexes: high-resolution resonant two-photon and threshold ionization experiments, and quantum chemical calculations. Phys Chem Chem Phys 2015 0.75
140 Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: molecular mechanics and correlated ab initio study. J Phys Chem B 2005 0.75
141 The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes. Phys Chem Chem Phys 2012 0.75
142 B-Hπ: a nonclassical hydrogen bond or dispersion contact? Phys Chem Chem Phys 2017 0.75
143 Competition between stacking and hydrogen bonding: theoretical study of the phenol...Ar cation and neutral complex and comparison to experiment. Phys Chem Chem Phys 2008 0.75
144 Experimental and theoretical investigation of the aromatic-aromatic interaction in isolated capped dipeptides. J Phys Chem A 2010 0.75
145 Infrared-optical double resonance spectroscopic measurements and high level ab initio calculations on a binary complex between phenylacetylene and borane-trimethylamine. Understanding the role of C-H...pi interactions. Phys Chem Chem Phys 2009 0.75
146 Interpretation of protein/ligand crystal structure using QM/MM calculations: case of HIV-1 protease/metallacarborane complex. J Phys Chem B 2008 0.75
147 Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy. Phys Chem Chem Phys 2014 0.75
148 On the nature of unusual intensity changes in the infrared spectra of the enflurane···acetone complexes. Phys Chem Chem Phys 2013 0.75
149 The properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bonding. Phys Chem Chem Phys 2015 0.75
150 A π-stacked phenylacetylene dimer. Phys Chem Chem Phys 2011 0.75
151 Differences in the sublimation energy of benzene and hexahalogenbenzenes are caused by dispersion energy. J Phys Chem A 2013 0.75
152 State of the art theoretical study and comparison to experiment for the phenol...argon complex. J Chem Phys 2008 0.75
153 A DFT-D investigation of the mechanisms for activation of the wild-type and S810L mutated mineralocorticoid receptor by steroid hormones. J Phys Chem B 2008 0.75
154 Polar isomer of formic acid dimers formed in helium nanodroplets. J Chem Phys 2004 0.75
155 Mutagenic properties of 5-halogenuracils: correlated quantum chemical ab initio study. Biochemistry 2005 0.75
156 Theoretical study of the ground and excited states of 7-methyl guanine and 9-methyl guanine: comparison with experiment. Phys Chem Chem Phys 2006 0.75
157 Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes. Phys Chem Chem Phys 2014 0.75
158 Extensions and applications of the A24 data set of accurate interaction energies. Phys Chem Chem Phys 2015 0.75
159 Potential energy surfaces of the microhydrated guanine...cytosine base pair and its methylated analogue. Chemphyschem 2006 0.75
160 The nature of bonding and electronic properties of graphene and benzene with iridium adatoms. Phys Chem Chem Phys 2014 0.75
161 Adsorption of aromatic hydrocarbons and ozone at environmental aqueous surfaces. J Phys Chem A 2008 0.75
162 Assigning the NH stretches of the guanine tautomers using adiabatic separation: CCSD(T) benchmark calculations. J Phys Chem A 2008 0.75
163 Glycine in an electronically excited state: ab initio electronic structure and dynamical calculations. J Phys Chem A 2007 0.75
164 Theoretical study of photoacidity of HCN: the effect of complexation with water. Phys Chem Chem Phys 2006 0.75
165 Influence of hydrophobic residues on the binding of CB[7] toward diammonium ions of common ammonium···ammonium distance. Org Biomol Chem 2015 0.75
166 On differences between hydrogen bonding and improper blue-shifting hydrogen bonding. Chemphyschem 2005 0.75
167 IR-UV double resonance spectroscopy of guanine-H2O clusters. Phys Chem Chem Phys 2005 0.75
168 Accurate theoretical determination of the structure of aromatic complexes is complicated: the phenol dimer and phenol...methanol cases. J Phys Chem A 2007 0.75
169 Stabilisation energy of C(6)H(6)...C(6)X(6) (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels. Phys Chem Chem Phys 2006 0.75
170 Correction: The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole. Phys Chem Chem Phys 2015 0.75