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Real-space imaging of anisotropic charge of σ-hole by means of Kelvin probe force microscopy

Science (American Association for the Advancement of Science), 2021-11, Vol.374 (6569), p.863-867

2021

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Visualization of π-hole in molecules by means of Kelvin probe force microscopy

Nature communications, 2023-08, Vol.14 (1), p.4954-4954, Article 4954

2023

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Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations

Journal of chemical theory and computation, 2008-11, Vol.4 (11), p.1829-1834

2008

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Structure and IR Spectrum of Phenylalanyl-Glycyl-Glycine Tripetide in the Gas-Phase: IR/UV Experiments, Ab Initio Quantum Chemical Calculations, and Molecular Dynamic Simulations

Chemistry : a European journal, 2005-11, Vol.11 (23), p.6803-6817

2005

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Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine−Methyl Thymine: Comparison with Lower-Cost Alternatives

Journal of chemical theory and computation, 2009-07, Vol.5 (7), p.1761-1766

2009

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The H-index unambiguously discriminates between hydrogen bonding and improper blue-shifting hydrogen bonding

Physical chemistry chemical physics : PCCP, 2001, Vol.3 (13), p.2555-2556

HOBZA, Pavel

2001

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The Nature of Improper, Blue-Shifting Hydrogen Bonding Verified Experimentally

Journal of the American Chemical Society, 2001-12, Vol.123 (49), p.12290-12293

2001

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Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study

Physical chemistry chemical physics : PCCP, 2010-02, Vol.12 (6), p.1369-1378

2010

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Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic−Aromatic Side Chain Interactions in Proteins

Journal of chemical theory and computation, 2009-09, Vol.5 (9), p.2248-2256

2009

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Hydrogen Bond versus Anti-Hydrogen Bond: A Comparative Analysis Based on the Electron Density Topology

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-08, Vol.103 (32), p.6394-6401

1999

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MP2 and CCSD(T) study on hydrogen bonding, aromatic stacking and nonaromatic stacking

Chemical physics letters, 1997-03, Vol.267 (3), p.263-270

1997

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Blue-Shifting Hydrogen Bonds

Chemical reviews, 2000-11, Vol.100 (11), p.4253-4264

2000

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Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study

Biophysical journal, 1997-07, Vol.73 (1), p.76-87

1997

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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

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (17), p.1985-1993

2006

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Thioguanine and Thiouracil: Hydrogen-Bonding and Stacking Properties

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-12, Vol.101 (49), p.9489-9495

1997

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Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: Nonempirical Ab Initio Calculations

Chemical reviews, 1999-11, Vol.99 (11), p.3247-3276

1999

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First local minimum of the formic acid dimer exhibits simultaneously red-shifted O–H⋯O and improper blue-shifted C–H⋯O hydrogen bonds

Physical chemistry chemical physics : PCCP, 2004-01, Vol.6 (1), p.37-41

2004

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Hydration-Induced Changes of Structure and Vibrational Frequencies of Methylphosphocholine Studied as a Model of Biomembrane Lipids

The journal of physical chemistry. B, 2005-08, Vol.109 (31), p.15126-15134

2005

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Accurate Interaction Energies of Hydrogen-Bonded Nucleic Acid Base Pairs

Journal of the American Chemical Society, 2004-08, Vol.126 (32), p.10142-10151

2004

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Theoretical study of the ground and excited states of 7-methyl guanine and 9-methyl guanine: comparison with experiment

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (26), p.3059-3065

2006

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Lipid hydration: Headgroup CH moieties are involved in water binding

Biopolymers, 2004-05, Vol.74 (1-2), p.27-31

2004

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Toward True DNA Base-Stacking Energies: MP2, CCSD(T), and Complete Basis Set Calculations

Journal of the American Chemical Society, 2002-10, Vol.124 (39), p.11802-11808

2002

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Benzene trimer and benzene tetramer: Structures and properties determined by the nonempirical model (NEMO) potential calibrated from the CCSD(T) benzene dimer energies

The Journal of chemical physics, 1999-03, Vol.110 (12), p.5758-5762

1999

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Noncovalent Interactions: A Challenge for Experiment and Theory

Chemical reviews, 2000-01, Vol.100 (1), p.143-168

2000

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Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

The Journal of chemical physics, 2001-03, Vol.114 (12), p.5149-5155

2001

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Real-space imaging of anisotropic charge of σ-hole by means of Kelvin probe force microscopy

Visualization of π-hole in molecules by means of Kelvin probe force microscopy

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations

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

Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine−Methyl Thymine: Comparison with Lower-Cost Alternatives

The H-index unambiguously discriminates between hydrogen bonding and improper blue-shifting hydrogen bonding

The Nature of Improper, Blue-Shifting Hydrogen Bonding Verified Experimentally

Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study

Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic−Aromatic Side Chain Interactions in Proteins

Hydrogen Bond versus Anti-Hydrogen Bond: A Comparative Analysis Based on the Electron Density Topology

MP2 and CCSD(T) study on hydrogen bonding, aromatic stacking and nonaromatic stacking

Blue-Shifting Hydrogen Bonds

Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study

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

Thioguanine and Thiouracil: Hydrogen-Bonding and Stacking Properties

Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: Nonempirical Ab Initio Calculations

First local minimum of the formic acid dimer exhibits simultaneously red-shifted O–H⋯O and improper blue-shifted C–H⋯O hydrogen bonds

Hydration-Induced Changes of Structure and Vibrational Frequencies of Methylphosphocholine Studied as a Model of Biomembrane Lipids

Accurate Interaction Energies of Hydrogen-Bonded Nucleic Acid Base Pairs

Theoretical study of the ground and excited states of 7-methyl guanine and 9-methyl guanine: comparison with experiment

Lipid hydration: Headgroup CH moieties are involved in water binding

Toward True DNA Base-Stacking Energies: MP2, CCSD(T), and Complete Basis Set Calculations

Benzene trimer and benzene tetramer: Structures and properties determined by the nonempirical model (NEMO) potential calibrated from the CCSD(T) benzene dimer energies

Noncovalent Interactions: A Challenge for Experiment and Theory

Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

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