Pavel Hobza

Pavel Hobza's AcademicInfluence.com Rankings

Pavel Hobza

Chemistry

#1382

World Rank

#2080

Historical Rank

Computational Chemistry

World Rank

Historical Rank

Physical Chemistry

#119

World Rank

#146

Historical Rank

chemistry Degrees

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Chemistry

Pavel Hobza's Degrees

PhD Chemistry Charles University

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Pavel Hobza's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Functionalization of graphene: covalent and non-covalent approaches, derivatives and applications. (2012) (3254)
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. (2006) (1409)
Blue-Shifting Hydrogen Bonds. (2000) (1395)
Noncovalent interactions: a challenge for experiment and theory. (2000) (1231)
Definition of the hydrogen bond (IUPAC Recommendations 2011) (2011) (1126)
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment (2001) (830)
Structure, energetics, and dynamics of the nucleic Acid base pairs: nonempirical ab initio calculations. (1999) (749)
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures (2011) (729)
Defining the hydrogen bond: An account (IUPAC Technical Report) (2011) (710)
Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories. (2010) (677)
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations (2007) (549)
Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems. (2007) (542)
Computer Modeling of Halogen Bonds and Other σ-Hole Interactions. (2016) (446)
Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failures (1988) (425)
Potential Energy Surface for the Benzene Dimer. Results of ab Initio CCSD(T) Calculations Show Two Nearly Isoenergetic Structures: T-Shaped and Parallel-Displaced (1996) (419)
Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses. (2008) (388)
Density functional theory and molecular clusters (1995) (383)
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods. (2012) (369)
First local minimum of the formic acid dimer exhibits simultaneously red-shifted O?H?O and improper blue-shifted C?H?O hydrogen bonds (2004) (356)
Accurate interaction energies of hydrogen-bonded nucleic acid base pairs. (2004) (353)
Non-covalent interactions in biomacromolecules. (2007) (342)
Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the "Gold Standard," CCSD(T) at the Complete Basis Set Limit? (2013) (340)
Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases (2001) (332)
Nature of Nucleic Acid−Base Stacking: Nonempirical ab Initio and Empirical Potential Characterization of 10 Stacked Base Dimers. Comparison of Stacked and H-Bonded Base Pairs (1996) (322)
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases (2010) (319)
Gas-phase spectroscopy of biomolecular building blocks. (2007) (318)
Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study (1994) (317)
Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations. (2002) (303)
Nature and magnitude of aromatic stacking of nucleic acid bases. (2008) (289)
Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone. (2009) (289)
Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes. (2009) (288)
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. (2003) (281)
Structures and Energies of Hydrogen-Bonded DNA Base Pairs. A Nonempirical Study with Inclusion of Electron Correlation (1996) (280)
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications. (2016) (278)
Anti-Hydrogen Bond in the Benzene Dimer and Other Carbon Proton Donor Complexes (1998) (258)
The accuracy of quantum chemical methods for large noncovalent complexes. (2013) (240)
Structure and Properties of Benzene-Containing Molecular Clusters - Nonempirical Ab-Initio Calculations and Experiments (1994) (240)
The nature of improper, blue-shifting hydrogen bonding verified experimentally. (2001) (237)
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 (2002) (232)
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules. (2012) (229)
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods. (2010) (228)
Blue shifts vs red shifts in σ-hole bonding (2008) (217)
Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations. (2008) (212)
Photochemical selectivity in guanine-cytosine base-pair structures. (2005) (209)
Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and ab initio Hartree–Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree–Fock results (1997) (208)
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set. (2010) (203)
Noncovalent interactions in biochemistry (2011) (203)
Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps. (2006) (202)
Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data. (2009) (201)
Anti-hydrogen bond between chloroform and fluorobenzene (1999) (198)
On the importance and origin of aromatic interactions in chemistry and biodisciplines. (2013) (181)
Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries (2011) (181)
Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment, and in Aqueous Solution. Part 3. Adenine (2004) (179)
On the convergence of the (ΔECCSD(T)−ΔEMP2) term for complexes with multiple H-bonds (2002) (176)
Nonplanar geometries of DNA bases. Ab initio second-order Moeller-Plesset study (1994) (173)
DNA base amino groups and their role in molecular interactions: Ab initio and preliminary density functional theory calculations (1996) (173)
Calculations on noncovalent interactions and databases of benchmark interaction energies. (2012) (165)
Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies. (1996) (161)
The World of Non-Covalent Interactions: 2006 (2006) (159)
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. (2005) (157)
Interaction of DNA Base Pairs with Various Metal Cations (Mg2+, Ca2+, Sr2+, Ba2+, Cu+, Ag+, Au+, Zn2+, Cd2+, and Hg2+): Nonempirical ab Initio Calculations on Structures, Energies, and Nonadditivity of the Interaction (1997) (157)
On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations. (2010) (155)
Improper, blue-shifting hydrogen bond (2002) (155)
Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study (2003) (149)
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. (2007) (147)
Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study. (1997) (147)
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. (2003) (145)
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. (2005) (142)
Nonempirical calculations on all the 29 possible DNA base pairs (1987) (141)
Ab Initio Study of the Interaction of Guanine and Adenine with Various Mono- and Bivalent Metal Cations (Li+, Na+, K+, Rb+, Cs+; Cu+, Ag+, Au+; Mg2+, Ca2+, Sr2+, Ba2+; Zn2+, Cd2+, and Hg2+) (1996) (140)
State-of-the-art correlated ab initio potential energy curves for heavy rare gas dimers: Ar2, Kr2, and Xe2 (2003) (136)
Molecular dynamics simulations and thermodynamics analysis of DNA-drug complexes. Minor groove binding between 4',6-diamidino-2-phenylindole and DNA duplexes in solution. (2003) (135)
H-Bonded and Stacked DNA Base Pairs: Cytosine Dimer. An Ab Initio Second-Order Moeller-Plesset Study (1995) (132)
Non-Covalent Interactions: Theory and Experiment (2009) (129)
Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field. (2008) (129)
The fluoroform⋯ethylene oxide complex exhibits a C–H⋯O anti-hydrogen bond (1999) (128)
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solutionDedicated to the memory of our friend and distinguished scientist Professor Peter Kollman. (2002) (127)
Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations. (2005) (126)
Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples (2008) (124)
Sequence-dependent elastic properties of DNA. (2000) (124)
On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds. (2012) (124)
Acetic Acid Dimer in the Gas Phase, Nonpolar Solvent, Microhydrated Environment, and Dilute and Concentrated Acetic Acid: Ab Initio Quantum Chemical and Molecular Dynamics Simulations (2003) (120)
The relative roles of electrostatics and dispersion in the stabilization of halogen bonds. (2013) (117)
Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranes. (2009) (117)
Interaction of carboranes with biomolecules: formation of dihydrogen bonds. (2006) (114)
Structure and vibrational dynamics of the benzene dimer (1999) (114)
Proton Transfer in the Adenine-Thymine Base Pair (1994) (113)
The Lithium Bond Reexamined (1990) (111)
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. (2010) (110)
Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions. (2012) (108)
Intermolecular Complexes: The Role of Van Der Waals Systems in Physical Chemistry and in the Biodisciplines (1988) (108)
Improper, Blue-Shifting Hydrogen Bond between Fluorobenzene and Fluoroform† (2001) (107)
Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations (1996) (106)
A halogen-bonding correction for the semiempirical PM6 method (2011) (105)
The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking. (2005) (105)
Floppy structure of the benzene dimer: Ab initio calculation on the structure and dipole moment (1990) (104)
On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions (2013) (104)
Origin of the X-Hal (Hal = Cl, Br) bond-length change in the halogen-bonded complexes. (2008) (101)
The dominant role of chalcogen bonding in the crystal packing of 2D/3D aromatics. (2014) (101)
The Effect of Metal Binding to the N7 Site of Purine Nucleotides on Their Structure, Energy, and Involvement in Base Pairing (2000) (101)
Interaction between the Guanine−Cytosine Watson−Crick DNA Base Pair and Hydrated Group IIa (Mg2+, Ca2+, Sr2+, Ba2+) and Group IIb (Zn2+, Cd2+, Hg2+) Metal Cations (1998) (100)
Bifurcated hydrogen bonds in DNA crystal structures. An ab initio quantum chemical study (1994) (99)
Weak intermolecular interactions in chemistry and biology (1980) (99)
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. (2005) (98)
MP2 and CCSD(T) study on hydrogen bonding, aromatic stacking and nonaromatic stacking (1997) (96)
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? (2010) (96)
Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer. (2008) (93)
Base stacking and hydrogen bonding in protonated cytosine dimer: the role of molecular ion-dipole and induction interactions. (1996) (91)
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 (2011) (91)
Counterpoise-corrected potential energy surfaces of simple H-bonded systems (1998) (91)
Amino groups in nucleic acid bases, aniline, aminopyridines, and aminotriazine are nonplanar: Results of correlated ab initio quantum chemical calculations and anharmonic analysis of the aniline inversion motion (1996) (89)
Definition of the Hydrogen Bond (2010) (89)
Abinitio second‐ and fourth‐order Mo/ller–Plesset study on structure, stabilization energy, and stretching vibration of benzene⋅⋅⋅X (X=He,Ne,Ar,Kr,Xe) van der Waals molecules (1992) (85)
Nonadiabatic dynamics of uracil: population split among different decay mechanisms. (2011) (82)
C−H···O Contacts in the Adenine···Uracil Watson−Crick and Uracil···Uracil Nucleic Acid Base Pairs: Nonempirical ab Initio Study with Inclusion of Electron Correlation Effects (2000) (82)
Thioguanine and Thiouracil: Hydrogen-Bonding and Stacking Properties (1997) (81)
Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlated ab Initio Quantum Chemical and Empirical Potential Procedures. (2009) (81)
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. (2010) (81)
Nonplanar DNA base pairs. (1996) (80)
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy. (2013) (80)
Strength and Character of Halogen Bonds in Protein–Ligand Complexes (2011) (80)
On differences between hydrogen bonding and improper blue-shifting hydrogen bonding. (2005) (79)
Introduction: Noncovalent Interactions. (2016) (79)
Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings. (2005) (78)
The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design. (2013) (77)
On the Nature of Bonding in Lone Pair···π-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations. (2009) (77)
Uracil Dimer: Potential Energy and Free Energy Surfaces. Ab Initio beyond Hartree−Fock and Empirical Potential Studies (1998) (76)
Hydration and stability of nucleic acid bases and base pairs. (2007) (76)
Non-Covalent Interactions (2009) (76)
Modulation of aldose reductase inhibition by halogen bond tuning. (2013) (75)
Another role of proline: stabilization interactions in proteins and protein complexes concerning proline and tryptophane. (2008) (75)
Hydration of Sulfo and Methyl Groups in Dimethyl Sulfoxide Is Accompanied by the Formation of Red-Shifted Hydrogen Bonds and Improper Blue-Shifted Hydrogen Bonds: An ab Initio Quantum Chemical Study (2003) (74)
Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods. (2015) (74)
Double-helical --> ladder structural transition in the B-DNA is induced by a loss of dispersion energy. (2008) (74)
DNA adduct formation from quaternary benzo[c]phenanthridine alkaloids sanguinarine and chelerythrine as revealed by the 32P-postlabeling technique. (2002) (73)
Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations. (2010) (73)
Potential Energy Surface of the Cytosine Dimer: MP2 Complete Basis Set Limit Interaction Energies, CCSD(T) Correction Term, and Comparison with the AMBER Force Field (2004) (73)
Noncovalent Interactions: A Challenge for Experiment and Theory (2000) (73)
Semiempirical quantum mechanical method PM6-DH2X describes the geometry and energetics of CK2-inhibitor complexes involving halogen bonds well, while the empirical potential fails. (2011) (72)
RI-MP2 calculations with extended basis sets—a promising tool for study of H-bonded and stacked DNA base pairs (2001) (71)
MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration. (2013) (70)
The charge‐transfer states in a stacked nucleobase dimer complex: A benchmark study (2011) (70)
Critical effect of the N2 amino group on structure, dynamics, and elasticity of DNA polypurine tracts. (2002) (70)
The H-index unambiguously discriminates between hydrogen bonding and improper blue-shifting hydrogen bonding (2001) (70)
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. (2002) (70)
Potential Energy and Free Energy Surfaces of All Ten Canonical and Methylated Nucleic Acid Base Pairs: Molecular Dynamics and Quantum Chemical ab Initio Studies (2001) (67)
Plugging the explicit σ-holes in molecular docking. (2013) (67)
Interaction Energies of Hydrogen-Bonded Formamide Dimer, Formamidine Dimer, and Selected DNA Base Pairs Obtained with Large Basis Sets of Atomic Orbitals (2000) (67)
Ab initio Calculations on the Structure, Stabilization, and Dipole-Moment of Benzene ... Ar Complex (1991) (67)
Reliable theoretical treatment of molecular clusters: Counterpoise-corrected potential energy surface and anharmonic vibrational frequencies of the water dimer (1999) (66)
Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches. (2013) (65)
Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies (2003) (64)
Interaction of the Adenine−Thymine Watson−Crick and Adenine−Adenine Reverse-Hoogsteen DNA Base Pairs with Hydrated Group IIa (Mg2+, Ca2+, Sr2+, Ba2+) and IIb (Zn2+, Cd2+, Hg2+) Metal Cations: Absence of the Base Pair Stabilization by Metal-Induced Polarization Effects (1999) (64)
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. (2006) (64)
CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods. (2013) (64)
Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions. (2010) (64)
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit. (2011) (64)
Polar isomer of formic acid dimers formed in helium nanodroplets. (2004) (63)
2 Theoretical studies of hydrogen bonding (2004) (63)
Quantification of the interaction forces between metals and graphene by quantum chemical calculations and dynamic force measurements under ambient conditions. (2013) (62)
Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by dispersion energy: quantum chemical calculations and molecular mechanics simulations. (2005) (62)
Interactions of Hydrated Mg2+ Cation with Bases, Base Pairs, and Nucleotides. Electron Topology, Natural Bond Orbital, Electrostatic, and Vibrational Study (2001) (61)
Defining the hydrogen bond: an account (2011) (61)
Benzene trimer and benzene tetramer: Structures and properties determined by the nonempirical model (NEMO) potential calibrated from the CCSD(T) benzene dimer energies (1999) (61)
New Structure for the Most Stable Isomer of the Benzene Dimer: A Quantum Chemical Study (1993) (60)
Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 2. The interaction between chloroform, fluoroform, and an NH...O:C hydrogen bond (1982) (60)
Weak intermolecular interaction (1975) (60)
Structure, energetics, and harmonic vibrational spectra of the adenine-thymine and adenine*-thymine* base pairs : gradient nonempirical and semiempirical study (1993) (59)
Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies. (2007) (59)
C-H stretching vibrational shift of benzene dimer: consistency of experiment and calculation. (2007) (59)
Theoretical Study on the Complexes of Benzene with Isoelectronic Nitrogen-Containing Heterocycles (2008) (58)
Does stacking restrain the photodynamics of individual nucleobases? (2010) (58)
Bonding ability of surface sites on silica and their effect on hydrogen bonds. A quantum-chemical and statistical thermodynamic treatment (1981) (57)
Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers. (2012) (57)
The mid-IR absorption spectrum of gas-phase clusters of the nucleobases guanine and cytosine (2004) (56)
Quantum chemical investigation of interaction sites in zeolites and silica (1980) (56)
Metal ions in non-complementary DNA base pairs: an ab initio study of Cu(I), Ag(I), and Au(I) complexes with the cytosine-adenine base pair (1999) (56)
From Dibismuthenes to Three- and Two-Coordinated Bismuthinidenes by Fine Ligand Tuning: Evidence for Aromatic BiC3N Rings through a Combined Experimental and Theoretical Study. (2015) (56)
Global Minimum of the Adenine···Thymine Base Pair Corresponds Neither to Watson−Crick Nor to Hoogsteen Structures. Molecular Dynamic/Quenching/AMBER and ab Initio beyond Hartree−Fock Studies (2000) (55)
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. (2007) (54)
SIGNIFICANT STRUCTURAL DEFORMATION OF NUCLEIC ACID BASES IN STACKED BASE PAIRS : AN AB INITIO STUDY BEYOND HARTREE-FOCK (1998) (54)
Non-covalent control of spin-state in metal-organic complex by positioning on N-doped graphene (2018) (54)
Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe‐Gly‐Phe tripeptide (2008) (54)
Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 1. The interaction between chloroform, fluoroform, cyclopropane and an O-H.cntdot..cntdot..cntdot.O hydrogen bond (1981) (54)
Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions. (2018) (54)
Geometry of the Phosphate Group and Its Interactions with Metal Cations in Crystals and ab Initio Calculations (1996) (53)
Quantum mechanical scoring: structural and energetic insights into cyclin-dependent kinase 2 inhibition by pyrazolo[1,5-a]pyrimidines. (2013) (53)
Structural nonrigidity of nucleic acid bases. Post–Hartree–Fock ab initio study (2000) (53)
Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides. (2007) (52)
Ferrocene-modified purines as potential electrochemical markers: synthesis, crystal structures, electrochemistry and cytostatic activity of (ferrocenylethynyl)- and (ferrocenylethyl)purines. (2004) (51)
Intramolecular flexibility of DNA bases in adenine–thymine and guanine–cytosine Watson–Crick base pairs (1999) (50)
Atomic clusters and nanoparticles (2001) (50)
Experimental and theoretical investigation of the aromatic-aromatic interaction in isolated capped dipeptides. (2010) (50)
Polar flattening and the strength of halogen bonding. (2015) (50)
Anharmonic treatment of the lowest-energy conformers of glycine: A theoretical study (2000) (48)
Minimal basis set MINI-1 — powerful tool for calculating of molecular interactions. I. Neutral complexes (1984) (48)
Insights into Stability and Folding of GNRA and UNCG Tetraloops Revealed by Microsecond Molecular Dynamics and Well-Tempered Metadynamics. (2015) (47)
Ab initio study of the phenol‐water cation radical (1994) (47)
Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: Nonempirical ab initio Calculations (2000) (47)
Malonate-based inhibitors of mammalian serine racemase: kinetic characterization and structure-based computational study. (2015) (47)
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. (2006) (47)
Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives. (2009) (46)
The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole. (2014) (46)
Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors (2011) (45)
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. (2003) (45)
Halogen bonded complexes between volatile anaesthetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study. (2011) (45)
Interpretation of protein/ligand crystal structure using QM/MM calculations: case of HIV-1 protease/metallacarborane complex. (2008) (45)
Stacking interactions. (2008) (45)
The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition. (2015) (45)
Anharmonic and harmonic intermolecular vibrational modes of the DNA base pairs (1997) (45)
On the nature of stabilization in weak, medium, and strong charge-transfer complexes: CCSD(T)/CBS and SAPT calculations. (2011) (44)
Quantum mechanics-based scoring rationalizes the irreversible inactivation of parasitic Schistosoma mansoni cysteine peptidase by vinyl sulfone inhibitors. (2013) (44)
The minimal basis set MINI-1—powerful tool for calculating intermolecular interactions. II. Ionic complexes (1984) (44)
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. (2008) (44)
Unraveling the Structure-Affinity Relationship between Cucurbit[n]urils (n = 7, 8) and Cationic Diamondoids. (2017) (43)
Vibrational dynamics of the benzene…argon complex (1992) (43)
The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation. (2016) (43)
N−H···π Interactions in Indole···Benzene-h6,d6 and Indole···Benzene-h6,d6 Radical Cation Complexes. Mass Analyzed Threshold Ionization Experiments and Correlated ab Initio Quantum Chemical Calculations (2003) (43)
Interaction of Graphene and Arenes with Noble Metals (2012) (42)
Erratum to “S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures” (2014) (42)
Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: ab initio quantum-chemical and empirical potential study. (1997) (42)
Potential-energy and free-energy surfaces of glycyl-phenylalanyl-alanine (GFA) tripeptide: experiment and theory. (2008) (41)
QM/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II. (2013) (41)
The mid-IR spectra of 9-ethyl guanine, guanosine, and 2-deoxyguanosine. (2007) (41)
Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description. (2009) (41)
Electronic coupling in the excited electronic state of stacked DNA base homodimers. (2007) (41)
Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes. (2016) (41)
MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets. (2011) (41)
Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study. (2014) (40)
On the role of London dispersion forces in biomolecular structure determination. (2011) (39)
Potential energy and free energy surfaces of the formic acid dimer: Correlated ab initio calculations and molecular dynamics simulations (2002) (39)
Non-standard base pairing and stacked structures in methyl xanthine clusters. (2008) (39)
The superposition error problem: the (HF)2 and (H2O)2 complexes at the SCF and MP2 levels (1986) (39)
Purines Bearing Phenanthroline or Bipyridine Ligands and Their RuII Complexes in Position 8 as Model Compounds for Electrochemical DNA Labeling – Synthesis, Crystal Structure, Electrochemistry, Quantum Chemical Calculations, Cytostatic and Antiviral Activity (2007) (39)
On the nature of the stabilization of benzene···dihalogen and benzene···dinitrogen complexes: CCSD(T)/CBS and DFT-SAPT calculations. (2011) (38)
Isolated gramicidin peptides probed by IR spectroscopy. (2011) (38)
Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite (2017) (38)
Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study. (2005) (37)
Stimuli-Responsive Nanoparticles Based on Interaction of Metallacarborane with Poly(ethylene oxide) (2009) (36)
Extensions and applications of the A24 data set of accurate interaction energies. (2015) (36)
Why is the N1-H stretch vibration frequency of guanine shifted upon dimerization to the red and the amino N-H stretch vibration frequency to the blue? (2003) (35)
Benzene Dimer: Dynamic Structure and Thermodynamics Derived from On-the-Fly ab initio DFT-D Molecular Dynamic Simulations. (2008) (35)
Interaction of heteroboranes with biomolecules. Part 2. The effect of various metal vertices and exo-substitutions. (2007) (34)
At nonzero temperatures, stacked structures of methylated nucleic acid base pairs and microhydrated nonmethylated nucleic acid base pairs are favored over planar hydrogen-bonded structures: a molecular dynamics simulations study. (2001) (34)
SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses (2017) (34)
IR-UV double resonance spectroscopy of guanine-H2O clusters. (2005) (34)
Dimers of rare gas atoms: CCSD(T), CCSDT and FCI calculations on the (He)2 dimer, CCSD(T) and CCSDT calculations on the (Ne)2 dimer, and CCSD(T) all-electron and pseudopotential calculations on the dimers from (Ne)2 through (Xe)2 (1996) (34)
Chalcogen and pnicogen bonds in complexes of neutral icosahedral and bicapped square-antiprismatic heteroboranes. (2015) (34)
On the reliability of the AMBER force field and its empirical dispersion contribution for the description of noncovalent complexes. (2010) (33)
The Structure-Based Design of SARS-CoV-2 nsp14 Methyltransferase Ligands Yields Nanomolar Inhibitors (2021) (33)
Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction. (2013) (33)
Sequence dependent intrinsic deformability of the DNA base amino groups. An ab initio quantum chemical analysis (1994) (33)
Ab Initio Quantum Mechanical Description of Noncovalent Interactions at Its Limits: Approaching the Experimental Dissociation Energy of the HF Dimer. (2014) (33)
Identifying stabilizing key residues in proteins using interresidue interaction energy matrix (2008) (33)
Electronic splitting in the excited states of DNA base homodimers and -trimers: an evaluation of short-range and Coulombic interactions. (2008) (33)
N-H· · ·F improper blue-shifting H-bond† (2002) (32)
Structure and binding energy of the phenol dimer: correlated ab initio calculations compared with results from rotational coherence spectroscopy (2002) (32)
The dihydrogen bond in X3C–H⋯H–M complexes (X = F, Cl, Br; M = Li, Na, K). A correlated quantum chemical ab initio and density functional theory study (2004) (32)
CCSDT and CCSD(T) calculations on model H-bonded and stacked complexes (2004) (32)
A π-stacked phenylacetylene dimer. (2011) (32)
Adsorption of aromatic hydrocarbons and ozone at environmental aqueous surfaces. (2008) (32)
How the shape of the NH2 group depends on the substituent effect and H-bond formation in derivatives of aniline. (2007) (31)
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. (2004) (31)
Hydrogen-bonded complexes of phenylacetylene with water, methanol, ammonia, and methylamine. The origin of methyl group-induced hydrogen bond switching. (2009) (31)
The dimer (HCl) 2 : Stationary points on the SCF 4-31G energy hypersurface and the role of entropy in the dimer formation (1979) (31)
Lipid hydration: headgroup CH moieties are involved in water binding. (2004) (31)
Already two water molecules change planar H-bonded structures of the adenine···thymine base pair to the stacked ones: a molecular dynamics simulations study (2000) (31)
Ground state potential surface for van der Waals complexes: Abinitio second‐order Mo/ller–Plesset study on benzene...N2 van der Waals molecule (1993) (31)
Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry. (2007) (31)
State of the art theoretical study and comparison to experiment for the phenol...argon complex. (2008) (31)
Model of peptide bond-aromatic ring interaction: correlated ab initio quantum chemical study. (2007) (30)
Stabilization of the purine.purine.pyrimidine DNA base triplets by divalent metal cations. (1998) (30)
On the nature of the stabilisation of the E···π pnicogen bond in the SbCl3···toluene complex. (2016) (29)
Energy Matrix of Structurally Important Side-Chain/Side-Chain Interactions in Proteins. (2010) (29)
Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy. (2014) (29)
Formation of hydrogen-bonded van der waals molecules: applicability of 3–21G intermolecular interaction energies (1981) (29)
Sequence-dependent configurational entropy change of DNA upon intercalation. (2010) (28)
Theoretical study of the ground and excited states of 7-methyl guanine and 9-methyl guanine: comparison with experiment. (2006) (28)
Interactions of boranes and carboranes with aromatic systems: CCSD(T) complete basis set calculations and DFT-SAPT analysis of energy components. (2010) (28)
Mutagenic properties of 5-halogenuracils: correlated quantum chemical ab initio study. (2005) (28)
Selective binding of choline by a phosphate-coordination-based triple helicate featuring an aromatic box (2017) (28)
Accurate theoretical determination of the structure of aromatic complexes is complicated: the phenol dimer and phenol...methanol cases. (2007) (28)
Aromatic Base Stacking in DNA: From ab initio Calculations to Molecular Dynamics Simulations (2000) (27)
Dispersion interactions govern the strong thermal stability of a protein. (2007) (27)
Thermodynamic characteristics for the formation of H-bonded DNA base pairs (1996) (27)
Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals (2011) (27)
Hydration-induced changes of structure and vibrational frequencies of methylphosphocholine studied as a model of biomembrane lipids. (2005) (27)
Ab initio calculations on Ar–NO+: Structure and vibrational frequencies (1994) (27)
Stacked Structure of the Glycine Dimer Is More Stable than the Cyclic Planar Geometry with Two O−H···O Hydrogen Bonds: Concerted Action of Empirical, High-Level Nonempirical ab Initio, and Experimental Studies (2002) (27)
Free-Energy Simulations of Hydrogen Bonding versus Stacking of Nucleobases on a Graphene Surface (2011) (26)
Loss of dispersion energy changes the stability and folding/unfolding equilibrium of the Trp-cage protein. (2009) (26)
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. (2007) (26)
The calculation of intermolecular interaction energies (2011) (26)
On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acid···I2 and DABCO···I2 complexes. (2014) (26)
Ability of empirical potentials (AMBER, CHARMM, CVFF, OPLS, Poltev) and semi-empirical quantum chemical methods (AM1, MNDO/M, PM3) to describe H-bonding in DNA base pairs; comparison with ab initio results (1996) (25)
The structures of LiNC, NaNC, and KNC: Potential energy surface for the orbiting motion of the metal cation around the CN group (1994) (25)
Characteristics of a σ-Hole and the Nature of a Halogen Bond. (2015) (25)
DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo. (2007) (25)
Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines. (2017) (25)
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. (2009) (25)
Theoretical investigations into the blue-shifting hydrogen bond in benzene complexes. (2006) (25)
Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study. (2010) (24)
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. (2007) (24)
G.C base pair in parallel-stranded DNA--a novel type of base pairing: an ab initio quantum chemical study. (1994) (24)
Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. (2018) (24)
Applicability of the supermolecule MP2 approach to intermolecular interactions: He2 and Ne2 (1987) (24)
Double Proton Transfer: From the Formamide Dimer to the Adenine.cntdot..cntdot..cntdot.Thymine Base Pair (1994) (24)
Stacking interactions: Ab initio SCF and MP2 study on (H2O)2, (H2S)2, (HCN)2, (CH2O)2 and (C2H4)2 (1986) (24)
An essay on the theory and calculations of intermolecular interactions (1992) (23)
Strained unsaturated molecules. Theoretical study of acyclic and cyclic cumulenes and acetylenes (1994) (23)
Ab initio calculations on the structure, vibrational frequencies, and valence excitation energies of the benzene…Ar and benzene…Ar2 cluster (1996) (23)
Properties of fluorobenzene⋅⋅⋅Ar and p-difluorobenzene⋅⋅⋅Ar complexes: Ab initio study (1993) (23)
Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic-Aromatic Side Chain Interactions in Proteins. (2009) (23)
Real-space imaging of anisotropic charge of σ-hole by means of Kelvin probe force microscopy (2021) (23)
Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine. (2010) (23)
Reference Quantum Chemical Calculations on RNA Base Pairs Directly Involving the 2'-OH Group of Ribose. (2009) (23)
On the nature of the surprisingly small (red) shift in the halothane...acetone complex. (2007) (23)
Hydrogen-bonded nucleic acid base pairs containing unusual base tautomers: complete basis set calculations at the MP2 and CCSD(T) levels. (2007) (23)
The Remarkable Structure of Lithium Cyanide/Isocyanide (1986) (23)
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. (2005) (23)
Interactions of hydrated divalent metal cations with nucleic acid bases. How to relate the gas phase data to solution situation and binding selectivity in nucleic acids (2004) (23)
On the nature of DNA-duplex stability. (2007) (22)
Isomer selective IR experiments and correlated ab initio quantum chemical calculations support planar H-bonded structure of the 7-methyl adenine⋯adenine and stacked structure of the 9-methyl adenine⋯adenine base pairs (2004) (22)
MP4 Interaction energies and basis set superposition errors for the (H2)2dimer (1987) (22)
Competition between stacking and hydrogen bonding: theoretical study of the phenol...Ar cation and neutral complex and comparison to experiment. (2008) (22)
HF-HCl: stationary points on the scf energy hypersurface and thermodynamics of formation (1980) (22)
A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions. (2016) (22)
Potential energy surfaces of the microhydrated guanine...cytosine base pair and its methylated analogue. (2006) (21)
Correction: The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole. (2014) (21)
Ligand conformational and solvation/desolvation free energy in protein-ligand complex formation. (2011) (21)
Representative Amino Acid Side-Chain Interactions in Protein-DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems. (2015) (21)
Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems. (2007) (21)
Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes. (2011) (21)
Adsorption of Organic Electron Acceptors on Graphene-like Molecules: Quantum Chemical and Molecular Mechanical Study (2012) (21)
Hoogsteen and Stacked Structures of the 9-Methyladenine···1-Methylthymine Pair Are Populated Equally at Experimental Conditions: Ab Initio and Molecular Dynamics Study (2001) (21)
Nature of bonding in nine planar hydrogen-bonded adenine...thymine base pairs. (2009) (21)
Stretched DNA investigated using molecular-dynamics and quantum-mechanical calculations. (2010) (21)
Nonempirical ab initio calculations on DNA base pairs (1996) (21)
MP2 and CCSD(T) calculations on Hbonded and stacked formamide…formamide and formamidine…formamidine dimers (1996) (21)
Binding energies of the π-stacked anisole dimer: new molecular beam-laser spectroscopy experiments and CCSD(T) calculations. (2015) (21)
Van der Waals systems: Molecular orbitals, physical properties, thermodynamics of formation and reactivity (1980) (20)
The effect of C5 substitution on the photochemistry of uracil. (2010) (20)
B-Hπ: a nonclassical hydrogen bond or dispersion contact? (2017) (20)
Metal ion interactions with water and ammonia (1989) (20)
Interactions of hydrated IIa and IIb group metal cations with thioguanine-cytosine DNA base pair: Ab initio and density functional theory investigation of polarization effects, differences among cations, and flexibility of the cation hydration shell. (1999) (20)
Noncovalent Interactions in Specific Recognition Motifs of Protein-DNA Complexes. (2017) (20)
Interactions between amino groups in DNA. An Ab initio study and a comparison with empirical potentials. (1994) (20)
On the nature of LiH2 (1984) (20)
The properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bonding. (2015) (20)
Atomic clusters and nanoparticles. Agregats atomiques et nanoparticules (2001) (19)
Carboxylated Graphene for Radical-Assisted Ultra-Trace-Level Water Treatment and Noble Metal Recovery. (2021) (19)
Pnictogen bonding in pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes (2017) (19)
Why Is the L-Shaped Structure of X2···X2 (X = F, Cl, Br, I) Complexes More Stable Than Other Structures? (2014) (19)
Statistical analysis of σ-holes: a novel complementary view on halogen bonding. (2014) (19)
The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes. (2012) (19)
Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking (2017) (18)
A comparison of ab initio quantum-mechanical and experimental D0 binding energies of eleven H-bonded and eleven dispersion-bound complexes. (2015) (18)
Evaluation of the performance of post‐Hartree‐Fock methods in terms of intermolecular distance in noncovalent complexes (2012) (18)
Quantum chemical study of the mechanism of collagen proline hydroxylation. (1973) (18)
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. (2006) (18)
Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 3. The interaction between CH4, CH3Cl, CH2Cl2, CHCl3, CCl4, and an O—H … O hydrogen bond (1984) (18)
Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers (2013) (18)
Comment on “Electron-Correlated Calculations of Electric Properties of Nucleic Acid Bases” (1997) (18)
IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors. (2016) (18)
On the importance of electron correlation effects for the intramolecular stacking geometry of a bis-thiophene derivative. (2008) (17)
Spin-Crossing in an Organometallic Pt-Benzene Complex. (2013) (17)
Differences in the sublimation energy of benzene and hexahalogenbenzenes are caused by dispersion energy. (2013) (17)
Interaction energies for the purine inhibitor roscovitine with cyclin-dependent kinase 2: correlated ab initio quantum-chemical, DFT and empirical calculations. (2006) (16)
Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAII/CAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations (2014) (16)
HF-ClF: minima on the 4-31G and 4-31G* energy hypersurfaces and thermodynamics of formation (1981) (16)
On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations. (2011) (16)
Binary twinned-icosahedral [B21H18]- interacts with cyclodextrins as a precedent for its complexation with other organic motifs. (2017) (16)
Stability of nucleic acid base pairs in organic solvents: molecular dynamics, molecular dynamics/quenching, and correlated ab initio study. (2007) (16)
Van der Waals molecules: Quantum chemistry, physical properties, and reactivity (1983) (16)
Exploring the Structure of a DNA Hairpin with the Help of NMR Spin−Spin Coupling Constants: An Experimental and Quantum Chemical Investigation (2002) (15)
Reactions between H+3 and rare gas atoms (1993) (15)
New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid bases (2003) (15)
Correlation between structure of dihydropyridine calcium antagonists and their retention behavior and enantioseparation on the β‐cyclodextrin stationary phase in HPLC (1995) (15)
Potential energy surface of the (H2)2 dimer: an MP2 study (1988) (15)
Microhydration of guanine...cytosine base pairs, a theoretical Study on the role of water in stability, structure and tautomeric equilibrium. (2009) (15)
Isomorphous Substitution of Si for Al, Ga, Fe, In and B in Molecular Sieves of MFI Structure. A Quantum Chemical, Ammonia Desorption and Catalytic Activity Study of Framework Si-OH-M Acid Site Strength (1993) (14)
The barrier to internal rotation and electronic effects in para-halogenophenols: theoretical study (2004) (14)
The methylation effect in amine•••HF hydrogen-bonded systems. Quantum chemical and statistical thermodynamic study (1984) (14)
Glycine in an electronically excited state: ab initio electronic structure and dynamical calculations. (2007) (14)
A DFT-D investigation of the mechanisms for activation of the wild-type and S810L mutated mineralocorticoid receptor by steroid hormones. (2008) (14)
On the nature of unusual intensity changes in the infrared spectra of the enflurane···acetone complexes. (2013) (14)
Structure and Properties of Benzene‐Containing Molecular Clusters: Nonempirical ab Initio Calculations and Experiments. (1995) (14)
Base Stacking and Base Pairing (2006) (14)
Adenine ribbon stabilized by Watson-Crick and Hoogsteen hydrogen bonds: WFT and DFT study. (2010) (13)
A Molecular Dynamics Study of the Benzene.cntdot..cntdot..cntdot.Arn (n = 3-5) Complex Using the ab Initio Intermolecular Potential (1994) (13)
Mutations at hypothetical binding site 2 in insulin and insulin-like growth factors 1 and 2 result in receptor- and hormone-specific responses (2019) (13)
Quantum chemical study of properties and reactivity of quartz dust: I. Electronic structure of α-quartz (1978) (12)
Chapter 3 – Computational Approaches to the Studies of the Interactions of Nucleic Acid Bases (1999) (12)
The structure and vibrational dynamics of the pyrrole dimer. (2009) (12)
Guanine-aspartic acid interactions probed with IR-UV resonance spectroscopy. (2010) (12)
Cd 2 + , and Hg 2 + ) : Nonempirical ab Initio Calculations on Structures , Energies , and Nonadditivity of the Interaction (1997) (12)
Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods. (2013) (12)
The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution (2010) (12)
PCILO Calculations on “true” van der Waals complexes (1979) (12)
Structural Basis of the Interaction of Cyclin-Dependent Kinase 2 with Roscovitine and Its Analogues Having Bioisosteric Central Heterocycles. (2017) (12)
Adenine⋯2,4-difluorotoluene (modified base) pair: potential and free-energy surfaces: Non-empirical and empirical potential studies (1999) (12)
Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S···O chalcogen bonds (2016) (12)
Large-Scale Quantitative Assessment of Binding Preferences in Protein-Nucleic Acid Complexes. (2015) (12)
Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes. (2014) (12)
Effect of correlation energy on the stability of classical and nonclassical structures of protonated benzene (1978) (11)
High level ab initio calculations on acetylene dimer : a prototype for estimation of the accuracy of the benzene dimer stabilization energy (1992) (11)
Perturbation of hydrogen bonds in the adenine ... thymine base pair by Na+, Mg2+, Ca2+ and NH4+ cations. (1985) (11)
S⋯N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study (2018) (11)
SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design. (2020) (11)
Dimerization of homonuclear biatomic molecules (1974) (11)
Theoretical insight into the stabilization of triazole fungicides via their interactions with dications (2014) (11)
Influence of hydrophobic residues on the binding of CB[7] toward diammonium ions of common ammonium···ammonium distance. (2015) (10)
Application of Berlin's Theorem to Bond-Length Changes in Isolated Molecules and Red- and Blue-Shifting H-Bonded Clusters (2008) (10)
A molecular dynamics study of the benzene…Ar2 complex. Application of the nonempirical ab initio and empirical Lennard-Jones 6–12 potentials (1994) (10)
Assigning the NH stretches of the guanine tautomers using adiabatic separation: CCSD(T) benchmark calculations. (2008) (10)
The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies. (2009) (10)
The effect of water on NMR spin–spin couplings in DNA: Improvement of calculated values by application of two solvent models (2003) (9)
Weak intermolecular interactions: Statics and dynamics (1986) (9)
The nature of bonding and electronic properties of graphene and benzene with iridium adatoms. (2014) (9)
Methylated uracil dimers: potential energy and free energy surfaces (2000) (9)
Conjugated radicals. XI. para -Semiquinones (1971) (9)
Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations (2012) (9)
Imidazo[1,2‐c]pyrimidin‐5(6H)‐one as a novel core of cyclin‐dependent kinase 2 inhibitors: Synthesis, activity measurement, docking, and quantum mechanical scoring (2018) (9)
Interactions of DNA Bases and the Structure of DNA: A Nonempirical Ab Initio Study with Inclusion of Electron Correlation (1996) (9)
Influence of local electric fields on the properties and reactivity of hydrogen bonds. Complexes between molecular hydrogen fluoride and molecular hydrogen chloride and M (M = Li+, Na+, Mg2+) (1983) (9)
Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA (2011) (9)
Clusters of hydrogen molecules: Ab initio SCF calculations corrected semiempirically for correlation energies (1979) (9)
PROPERTIES AND REACTIVITY IN GROUPS OF THE PERIODIC SYSTEM: ION-MOLECULE REACTIONS HX + HX.+ (X = F, CL, BR, I, AT) (1997) (8)
On the Association of the Base Pairs on the Silica Surface Based on Free Energy Biased Molecular Dynamics Simulation and Quantum Mechanical Calculations (2013) (8)
On the Existence of N→C Dative Bond in C60-Piperidine Complex. (2020) (8)
Gas-Phase Solvation of Benzene by 2-8 Argon Atoms. A Molecular Dynamics Study with ab Initio Intermolecular Potential (1995) (8)
(HX)2 SPECIES (X=F THROUGH AT) IN THE GROUPS OF THE PERIODIC SYSTEM : MP2 AND CCSD(T) AB INITIO QUANTUM CHEMICAL CALCULATIONS (1998) (8)
Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C–H⋯OC interaction (2014) (8)
Ground state of the Fe(ii)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study. (2020) (8)
Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems. (2013) (8)
Experimental and Theoretical Study for the Assessment of the Conformational Stability of Polymethylene-Bridged Heteroaromatic Dimers: A Case of Unprecedented Folding (2016) (8)
Electronic structure of established and potential oxidizing agents in biological systems. (1977) (8)
New Insight into the Nature of Bonding in the Dimers of Lappert's Stannylene and Its Ge Analogs: A Quantum Mechanical Study. (2016) (8)
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. (2015) (8)
Theoretical study of photoacidity of HCN: the effect of complexation with water. (2006) (8)
Understanding the spin-dependent electronic properties of symmetrically far-edge doped zigzag graphene nanoribbon from a first principles study (2017) (8)
The CO2⋯HF complex: A theoretical study (4–31G, 6–31G* + dispersion energy) of the stationary points and thermodynamics of formation (1981) (7)
The role of the σ-holes in stability of non-bonded chalcogenidebenzene interactions: the ground and excited states. (2017) (7)
Nonempirical calculations on hydrogen-bonded and stacked structures of p-benzoquinone—hydroquinone pyridine—pyrrole and pyridine-phenol complexes (1987) (7)
An empirical potential for interactions of large molecules: Application to binding of dipeptides to DNA (1989) (7)
An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment. (2018) (7)
Cyclo[n]carbons Form Strong N → C Dative/Covalent Bonds with Piperidine. (2021) (7)
On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes (2011) (7)
The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(III) heteroboroxine complex is not supported by quantum mechanical calculations. (2016) (7)
Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys ]. (2019) (7)
Chapter 7. Accurate ab initio calculations on large van der Waals clusters (1996) (7)
Computational Approach To Understand the Adsorption Behavior of Iron(II) Phthalocyanine on the Doped Graphene Surface (2019) (7)
Cation–π complexes between alkali metal cation and para -halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations (2006) (7)
Conjugated radicals. XVI. Electronic spectra of ortho -semiquinones and remark on the applicability of the LCI-CNDO method to quinones and semiquinones (1973) (7)
Origin of high efficiency and specificity of biochemical reactions (1984) (7)
A quantum chemical study of the effect of Na+ on the hydrogen bonds in the adenine-thymine base-pair. (1984) (7)
Ab initio study on the methanol-water cation radical potential energy surface (1993) (6)
Gas phase and liquid phase hydration of methanol: Enthalpy and entropy calculations (1978) (6)
Perturbation of hydrogen bonds in the adenine . thymine base pair by Na+: A quantum chemical study. (1983) (6)
The Interplay between Various σ- and π-Hole Interactions of Trigonal Boron and Trigonal Pyramidal Arsenic Triiodides (2017) (6)
Aromatic DNA Base Stacking and H-Bonding (2000) (6)
Analysis of energy stabilization inside the hydrophobic core of rubredoxin. (2009) (6)
Interface Interactions of the Bowman-Birk Inhibitor BTCI in a Ternary Complex with Trypsin and Chymotrypsin Evaluated by Semiempirical Quantum Mechanical Calculations (2018) (6)
Role of entropy in formation of van der Waals complexes (1979) (6)
Noncovalent Interactions of Heteroboranes (2015) (6)
Properties and reactivity of first and second row hydrides. Introductory remarks, isomerizations, and inversion barriers of the AH 2 , AH 3 , AH 4 and related systems (1990) (6)
H-Bonding Cooperativity Effects in Amyloids: Quantum Mechanical and Molecular Mechanics Study (2011) (6)
Nuclear Dynamics of Benzene···(Ar)n Clusters (1998) (6)
On the role of van der Waals interactions in organic chemistry (1988) (6)
The stability of covalent dative bond significantly increases with increasing solvent polarity (2022) (6)
Structure, Energetics, Vibrational Frequencies and Charge Transfer of Base Pairs, Nucleoside Pairs, Nucleotide Pairs and B-DNA Pairs of Trinucleotides: ab initio HF/MINI-1 and Empirical Force Field Study (2000) (6)
Electronic spectra of azulene mononegative and monopositive ions and semiempirical open shell PPP-like calculations (1973) (6)
Semiempirical energy hypersurface of the formaldehyde-water complex and methyl derivatives thereof (1978) (5)
Energies, and Nonadditivity of the Interaction (1997) (5)
Search for simplified procedure for the evaluation of the Gibbs free energy of hydrogen-bond formation (1983) (5)
Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. (2018) (5)
Quantum chemical study of the site of protonation in conjugated schiff bases (1987) (5)
Electrochemical equipment for generation of radicals and recording electronic spectra (1973) (4)
Energy barriers between H-bonded and stacked structures of 9-methyladenine...1-methylthymine and 9-methylguanine...1-methylcytosine complexes. (2010) (4)
Chalcogen Bonding due to the Exo-Substitution of Icosahedral Dicarbaborane (2019) (4)
Spin Crossover in Iron(II) Porphyrazine Induced by Noncovalent Interactions Combined with Hybridization of Iron(II) Porphyrazine and Ligand’s Orbitals: CASPT2, CCSD(T), and DFT Studies (2019) (4)
On the thermodynamic characteristics of the benzene … Ar2 complex: An application of the ab initio intermolecular potential (1996) (4)
Theoretical study of the stability of the DNA duplexes modified by a series of hydrophobic base analogues. (2009) (4)
Counterpoise-Corrected Potential Energy Surfaces of Simple Hydrogen-Bonded Systems (1998) (4)
Computational methods for the description of pharmacologically relevant platinum complexes--molecular structure and bond dissociation. (2016) (4)
Chelating Polymers for Hereditary Hemochromatosis Treatment. (2020) (4)
Conjugated radicals. XIV. Electronic spectra and semiempirical calculations on radical anions of acenaphthylene, fluoranthene and aceheptylene (1972) (4)
Interaction of Lysine‐Alanine‐Alanine tripeptide with a fragment of DNA: An empirical potential study (1990) (4)
Structure and dynamics of the phenol-water-argon cation radical (1998) (4)
Theoretical and experimental studies of biologically important hydrogen bonds (1984) (4)
On the applicability of the fogo procedure to van der waals molecules (1983) (4)
The Existence of a N→C Dative Bond in the C 60 –Piperidine Complex (2020) (3)
Ab initio calculations on theo-benzyne—Ar ando-benzyne—CO complexes (1994) (3)
Czech bibliometric system fosters mediocre research. (2009) (3)
A theoretical study on acetylene dimer, acetylene- s -tetrazine and acetylene-benzene associates (1988) (3)
Effects of electron correlation upon molecular interactions: Correction of the electrostatic interaction between DNA bases (1988) (3)
Molecular-orbital study of hydroxylation of collagenous proline and lysine. (1971) (3)
Semiempirical estimates of the correlation energy in small clusters of hydrogen atoms (1975) (3)
Spin modification of iron(ii) complexes via covalent (dative) and dispersion guided non-covalent bonding with N-heterocyclic carbenes: DFT, DLPNO-CCSD(T) and MCSCF studies. (2019) (3)
Van der Waals Systems (1981) (3)
Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods. (2020) (3)
Semiempirical variation calculations on the interaction energy of two identical nonpolar systems (1975) (3)
Study of the Interaction of Guanine and Adenine with Various Mono-and Bivalent Metal (3)
Estimates of geometry of molecular complexes based on analysis of intermolecular forces (1976) (3)
An attempt to construct a hybrid intermolecular potential (1978) (3)
Quantum chemical and statistical thermodynamic investigations of anesthetic activity 1. interaction between chloroform fluoroform cyclo propane and an o h o hydrogen bond (1981) (3)
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. (2006) (3)
Structure-directed formation of the dative/covalent bonds in complexes with C70piperidine. (2021) (3)
Structure and Properties of Double-Sandwich Complexes at the Graphene Surface: A Theoretical Study (2019) (3)
Improper, Blue-Shifting Hydrogen Bond: Theory and Experiment (2002) (3)
QUANTUM CHEMICAL AND STATISTICAL THERMODYNAMIC INVESTIGATIONS OF ANESTHETIC ACTIVITY. 1. THE INTERACTION BETWEEN CHLOROFORM, FLUOROFORM, CYCLOPROPANE AND D AN O-H.CNTDOT..CNTDOT..CNTDOT.O HYDROGEN BOND (1981) (3)
Conjugated radicals. XVII. Electronic spectra of radical ions derived from pentaleno[6,6 a ,1,2- def ]heptalene and 2-phenylcyclopent[ cd ]azulene and semiempirical open shell PPP-like calculations (1973) (3)
Calculations of Henry constants and partition coefficients using quantum chemical approach. (1976) (3)
Identification and characterization of drug resistance mechanisms in cancer cells against Aurora kinase inhibitors CYC116 and ZM447439 (2020) (2)
DNA Bases and Base Pairs: Ab Initio Calculations (2002) (2)
Mechanical force-induced manipulation of electronic conductance in a spin-crossover complex: a simple approach to molecular electronics (2020) (2)
Unexpected Strengthening of the H-Bond Complexes in a Polar Solvent Due to a More Efficient Solvation of the Complex Compared to Isolated Monomers. (2022) (2)
Structure, Energetics, and Harmonic Vibrational Spectra of the Adenine- Thymine and Adenine*-Thymine* Base Pairs: Gradient Nonempirical and Semiempirical Study. (1993) (2)
Calculations of Henry constants and partition coefficients (1975) (2)
Ab initio study of the (BH) 2 dimer (1980) (2)
Addition Reaction between Piperidine and C60 to Form 1,4-Disubstituted C60 Proceeds through van der Waals and Dative Bond Complexes: Theoretical and Experimental Study. (2021) (2)
Perturbation treatment of the interactions between nonpolar molecule-nonpolar molecule and polar molecule-polar molecule (1974) (2)
Directly linked metalloporphyrins: a quest for bio-inspired materials (2020) (2)
Weak intermolecular interactions: Introductory remarks and methods used (1974) (2)
Current use of European beech ( Fagus sylvatica L.) for artificial regeneration of forests in the air-polluted areas (2018) (2)
Weak intermolecular interaction (1975) (2)
Non-covalent interactions in anisole-(CO2)n (n = 1, 2) complexes. (2017) (2)
Discriminative interactions between chiral molecules: internal discrimination in 1,2-difluorohydrazine (1985) (2)
Nature of stationary points on CNDO/2 energy hypersurfaces of van der Waals molecules formed by polar molecules (1980) (2)
Chapter 20 – Potential Energy and Free Energy Surfaces of Floppy Systems. Ab initio Calculations and Molecular Dynamics Simulations (1999) (2)
The Stabilization Energy of the GLU-LYS Salt Bridge in the Protein/Water Environment: Correlated Quantum Chemical ab initio , DFT and Empirical Potential Studies (2008) (2)
Sequential BN-doping induced tuning of electronic properties in zigzag-edged graphene nanoribbons: a computational approach (2018) (2)
Multipodal insulin mimetics built on adamantane or proline scaffolds. (2020) (2)
Nature of Binding in Planar Halogen–Benzene Assemblies and Their Possible Visualization in Scanning Probe Microscopy (2018) (2)
Hydration Gibbs Energies of Nucleic Acid Bases Determined by Gibbs Energy Perturbation, Continuous and Hybrid Approaches (2005) (2)
New MP2 Database of Nucleic Acid Base Trimers: How Well Reproduce DFT Methods Structure and Binding Energies? (2008) (1)
The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments (2022) (1)
Azobenzene-Iron(III)porphyrin Hybrid Composite as a Light-Driven Molecular Spin Regulator: Some Promising Insights from DFT (2021) (1)
On the nature of the bonding in X-Be-O molecules (X=He, Ne, Ar) (1988) (1)
Stabilization energy of collision complexes and its semiempirical calculations (1975) (1)
Tuning the P-C dative/covalent bond formation in R3P-C60 complexes by changing the R group. (2021) (1)
Understanding the non-covalent interaction mediated modulations on the electronic structure of quasi-zero-dimensional graphene nanoflakes. (2018) (1)
Calculations of the Stabilization Energies of the Building Blocks of Biomacromolecules (2007) (1)
Various types of non-covalent interactions contributing towards crystal packing of halogenated diphospha-dicarbaborane with an open pentagonal belt (2018) (1)
Quantum Chemistry-based Docking and Scoring for Design of Protein Kinase Inhibitors (2013) (1)
Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and ab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results (1997) (1)
Semiempirical EPCE-F2σ correlation energies for Van der Waals complexes and energies of reaction (1978) (1)
Quantum chemical study of properties and reactivity of quartz dust. I. Electronic structure of alpha-quartz. (1978) (1)
Correlation Between the Thermodynamic Stability of DNA Duplexes and the Interaction and Solvation Energies of DNA Building Blocks (2008) (1)
Molecular Clusters: Potential Energy and Free Energy Surfaces. Quantum Chemical ab initio and Computer Simulation Studies (2001) (1)
Front Cover: SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design (ChemPlusChem 11/2020) (2020) (1)
P-Doped graphene-C60 nanocomposite: a donor-acceptor complex with a P-C dative bond. (2022) (1)
MM2 study of 20‐hydroxy‐4,7,13,16‐tetraoxa‐1,10‐diazabicyclo [8,8,3] heneicosane and its formation controlled by hydrogen bonding (1990) (1)
Theoretical Investigation of the Unexpected Red Shift in the Halothane…Acetone Complex (2008) (1)
Optimization of norbornyl‐based carbocyclic nucleoside analogs as cyclin‐dependent kinase 2 inhibitors (2020) (1)
An empirical potential study of the interaction of L-lysine-L-alanine-L-alanine tripeptide with four models of B-DNA with different compositions. (1994) (1)
SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design. (2020) (1)
Ab initio Calculations of the Rotation-Vibration Spectrum of Na3+ (1993) (1)
Associates, Clusters, Intermolecular Complexes, Supramolecular Systems: Van der Waals Species (1992) (1)
In My Element : Hydrogen (2018) (1)
Corrigendum: An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment. (2020) (0)
MP2 and CCSD T ab initio quantum chemical calculations (1998) (0)
Trimers of Nucleic Acid Bases: Comparison of Empirical, DFT and High Level Correlated Ab initio Data with Experiment (2006) (0)
Spectroscopy of Isolated Prebiotic Nucleobases (2011) (0)
Halogen bonding origin properties and applications (2015) (0)
Inside Back Cover: A Nexus between Theory and Experiment: Non‐Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions (Chem. Eur. J. 48/2016) (2016) (0)
Thermodynamics of van der Waals and Hydrophobic Interactions (2008) (0)
Cover Feature: An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment (Chem. Eur. J. 51/2018) (2018) (0)
Crystal structure of human AR complexed with NADP+ and {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid (2014) (0)
Buchbesprechung: Principles of Molecular Mechanics. Von Katsunosuke Machida. (2001) (0)
This paper is published as part of a PCCP Themed Issue on: Stacking Interactions (2008) (0)
WEAK INTERMOLECULAR INTERACTIONS PART 5, SEMIEMPIRICAL VARIATION CALCULATIONS ON THE INTERACTION ENERGY OF TWO IDENTICAL NONPOLAR SYSTEMS (1975) (0)
CALCULATION OF ABSOLUTE VALUES OF EQUILIBRIUM AND RATE CONSTANTS PART 2, DIMERIZATION OF HOMONUCLEAR BIATOMIC MOLECULES (1974) (0)
Investigating hydrophobic domains in proteins: gas phase and theoretical study of model dipeptides with neighbouring aromatic residues (2008) (0)
CALCULATIONS OF ABSOLUTE VALUES OF EQUILIBRIUM AND RATE CONSTANTS PART 4, CALCULATIONS OF HENRY CONSTANTS AND PARTITION COEFFICIENTS (1975) (0)
Front Cover: Impressive Enrichment of Semiempirical Quantum Mechanics‐Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys (ChemPhysChem 21/2019) (2019) (0)
Supplementary Information : The nature of bonding and electronic properties of graphene with iridium adatoms (2014) (0)
Metal-Induced Polarization Effects (1999) (0)
Crystal structure of human AR complexed with NADP+ and AK198 (2015) (0)
Ground State of the Fe(II)-porphyrin Model System Corresponds to the Quintet State: A DFT and DMRG-based Tailored CC Study (2020) (0)
CONJUGATED RADICALS PART 17, ELEKTRONIC SPECTRA OF RADICAL IONS DERIVED FROM PENTALENO(6,6A,1,2-DEF)HEPTALENE AND 2-PHENYLCYCLOPENT(CD)AZULENE AND SEMIEMPIRICAL OPEN SHELL PPP-LIKE CALCULATIONS (1973) (0)
Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid (2014) (0)
Improper, Blue-shifting Hydrogen Bond Between Fluorobenzene and CHX3 (X=F,C1) (2002) (0)
12 Introduction to noncovalent interactions (2021) (0)
Crystal structure of human AR complexed with NADP+ and {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid (2014) (0)
Cover Picture: Binding Energies of the π-Stacked Anisole Dimer: New Molecular Beam—Laser Spectroscopy Experiments and CCSD(T) Calculations (Chem. Eur. J. 18/2015) (2015) (0)
THE METHYLATION EFFECT IN AMINE...HF HYDROGEN-BONDED SYSTEMS. QUANTUM CHEMICAL AND STATISTICAL THERMODYNAMIC STUDY (1985) (0)
Isoelectronic Dimers [(XH3)2,(YH2)2,(ZH)2, and (Rg)2] in the Groups of the Periodic System: Ab Initio Quantum Chemical Calculations (1998) (0)
Non-covalent Interactions to Graphene: Theory and Experiment (2013) (0)
Selective binding of choline by a phosphate-coordination-based triple helicate featuring an aromatic box (2017) (0)
Empirical calculations on interaction energies of clusters of molecules: The correlation with heats of vapourization (1976) (0)
SOLUTE-SOLVENT INTERACTIONS PART 7, STABILIZATION ENERGY OF COLLISION COMPLEXES AND ITS SEMIEMPIRICAL CALCULATIONS (1975) (0)
Dispersive interactions govern strong thermal stability of aprotein (2007) (0)
Noncovalent Interactions: Calculations, Classification, and Benchmark Data Sets (2017) (0)
Autobiography of Pavel Hobza. (2011) (0)
Hydrogen bonding in mechanisms of anaesthesia tested with chloroform and deuterated chloroform. (1984) (0)
The nature of bonding and (2014) (0)
Selective induced polarization through electron transfer in non-polar substrates (2014) (0)
On the change of the order od stability of DNA base pairs as a result of the methylation of guanine (1988) (0)
Theory of Chemical Reactivity (1978) (0)
Properties and Reactivity of First and Second Row Hydrides. Introductory Remarks, Isomerizations, and Inversion Barriers of the AH2, AH3, AH4 and Related Systems (1990) (0)
At Nonzero Temperatures, Stacked Structures of Methylated Nucleic Acid/Base Pairs and Mircrohydrated Nonmethylated Nucleic Acid Base Pairs are Favored over Planar Hydrogen‐Bonded Structures: A Molecular Dynamics Simulations Study. (2002) (0)
Interactions of model biomolecules. Benchmark CC calculations within MOLCAS (2015) (0)
Non-covalent control of spin-state in metal-organic complex by positioning on N-doped graphene (2018) (0)
Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys. (2019) (0)
WEAK INTERMOLECULAR INTERACTIONS, INTRODUCTORY REMARKS AND METHOD USED (1974) (0)
Book Review: Principles of Molecular Mechanics. By Katsunosuke Machida. (2001) (0)
Real-space imaging of {\sigma}-hole by means of Kelvin probe force microscopy with subatomic resolution (2021) (0)
Book review (1988) (0)
Hydrogen Bonding with Hydridic Hydrogen–Experimental Low-Temperature IR and Computational Study: Is a Revised Definition of Hydrogen Bonding Appropriate? (2023) (0)
World of van der Waals Species (1993) (0)
Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor IDD388 (2016) (0)
The Impact of the Solvent Dielectric Constant on A← NH3 Dative Bond Depends on the Nature of the Lewis Electron-Pair Systems. (2023) (0)
Anaximenes’ ἀήρ as Generating Mist and Generated Air (2020) (0)
Quantum Mechanical and Molecular Mechanical Calculations on Substituted Boron Clusters and Their Interactions with Proteins (2018) (0)
Host – Guest Interactions A Nexus between Theory and Experiment : Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit (2016) (0)
Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid (2014) (0)
Reconstruction of the stands of substitute tree species by European beech (Fagus sylvatica L.) in the Eastern Krušné hory Mts. (2007) (0)
ž / ž / HX species X s F through At in the groups of the periodic 2 system : ž / MP 2 and CCSD T ab initio quantum chemical calculations (1998) (0)

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What Schools Are Affiliated With Pavel Hobza?

Pavel Hobza is affiliated with the following schools:

Hebrew University of Jerusalem
Paderborn University
Technical University of Munich
University of Barcelona
University of Vienna
Czech Technical University in Prague
Karlsruhe Institute of Technology
University of York
University of Oviedo
Palacký University Olomouc
Pohang University of Science and Technology
University of Wrocław
Charles University

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