UB Paderborn / Katalog / Suche / in CDI

Impact of Deuteration and Temperature on Furan Ring Dynamics

Molecules (Basel, Switzerland), 2021-05, Vol.26 (10), p.2889

2021

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About the Aromaticity of symm-Triaminotrinitrobenzene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-03, Vol.123 (11), p.2244-2251

2019

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Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via car‐parrinello and path integral molecular dynamics

Journal of computational chemistry, 2019-02, Vol.40 (4), p.671-687

2019

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Car–Parrinello and Path Integral Molecular Dynamics Study of the Proton Transfer in the Intramolecular Hydrogen Bonds in the Ketohydrazone–Azoenol System

The journal of physical chemistry. B, 2018-08, Vol.122 (32), p.7862-7873

2018

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On the multiple B-N bonding in boron compounds using the topological analysis of electron localization function (ELF)

New journal of chemistry, 2011-01, Vol.35 (1), p.89-96

2011

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On the Intramolecular Hydrogen Bond in Solution: Car–Parrinello and Path Integral Molecular Dynamics Perspective

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3505-3513

2011

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Experimental and computational study of the HXeI···HY complexes (Y = Br and I)

The Journal of chemical physics, 2013-03, Vol.138 (10), p.104314-104314

2013

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Car-Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

Physical chemistry chemical physics : PCCP, 2014-11, Vol.16 (42), p.23026-23037

2014

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The nature of halogen bond in model OC∙∙∙XY systems from the energy decomposition analysis perspective

Computational and theoretical chemistry, 2021-08, Vol.1202, p.113342, Article 113342

2021

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Investigations of the Very Short Hydrogen Bond in the Crystal of Nitromalonamide via Car–Parrinello and Path Integral Molecular Dynamics

The journal of physical chemistry. B, 2013-05, Vol.117 (18), p.5430-5440

2013

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Dynamical Nonplanarity of Benzene. Evidences from the Car–Parrinello Molecular Dynamics Study

The journal of physical chemistry letters, 2011-11, Vol.2 (22), p.2881-2884

2011

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Matrix-isolation and computational study of the HXeY⋯H2O complexes (Y = Cl, Br, and I)

The Journal of chemical physics, 2014-01, Vol.140 (4), p.044323-044323

2014

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Car–Parrinello molecular dynamics and density functional theory simulations of infrared spectra for acetic acid monomers and cyclic dimers

Chemical physics letters, 2009-08, Vol.477 (4), p.249-254

2009

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Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the chloroacetic acid dimer system

The Journal of chemical physics, 2007-08, Vol.127 (6), p.064304-064304-8

2007

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Ab Initio Molecular Dynamics Study of the Very Short O–H···O Hydrogen Bonds in the Condensed Phases

Journal of chemical theory and computation, 2013-01, Vol.9 (1), p.65-72

2013

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Theoretical studies on the molecular structure, conformational preferences, topological and vibrational analysis of allicin

Chemical physics letters, 2016-01, Vol.644, p.5-13

2016

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Theoretical and experimental studies of the kinetics of the reaction of 1‐chloropropane and fully deuterated 1‐chloropropane with atomic chlorine

International journal of chemical kinetics, 2021-11, Vol.53 (11), p.1157-1177

2021

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Density functional theory based molecular dynamics simulations of C70O3 doped with light molecules

Chemical physics, 2014-01, Vol.428, p.121-126

2014

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Car–Parrinello and path integral molecular dynamics study of the hydrogen bonds in 2-acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene

Chemical physics letters, 2010-10, Vol.499 (1), p.56-61

2010

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Theoretical Study on Noncovalent Interactions in the Carbon Nanotube–Formic Acid Dimer System

Journal of physical chemistry. C, 2014-02, Vol.118 (8), p.4483-4488

2014

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C 70 Oxides and Ozonides and the Mechanism of Ozonolysis on the Fullerene Surface. A Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-09, Vol.113 (36), p.9891-9898

2009

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Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bond in the novel class of anionic H-chelates: 6-Nitro-2,3-dipyrrol-2-ylquinoxaline anion

Chemical physics letters, 2009-10, Vol.480 (4), p.173-177

2009

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Reinvestigation of spectroscopic properties for ammonia–hydrogen halide complexes from Car–Parrinello Molecular Dynamics

Chemical physics letters, 2011-09, Vol.514 (1-3), p.44-48

2011

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Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations

Journal of molecular modeling, 2011-09, Vol.17 (9), p.2159-2168

2011

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A mechanism of the 1,3-dipolar cycloaddition between the hydrogen nitryl HNO2 and acetylene HCCH: The electron localization function study on evolution of the chemical bonds

International journal of quantum chemistry, 2011-08, Vol.111 (10), p.2378-2389

2011

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Einstellungen

Impact of Deuteration and Temperature on Furan Ring Dynamics

About the Aromaticity of symm-Triaminotrinitrobenzene

Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via car‐parrinello and path integral molecular dynamics

Car–Parrinello and Path Integral Molecular Dynamics Study of the Proton Transfer in the Intramolecular Hydrogen Bonds in the Ketohydrazone–Azoenol System

On the multiple B-N bonding in boron compounds using the topological analysis of electron localization function (ELF)

On the Intramolecular Hydrogen Bond in Solution: Car–Parrinello and Path Integral Molecular Dynamics Perspective

Experimental and computational study of the HXeI···HY complexes (Y = Br and I)

Car-Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

The nature of halogen bond in model OC∙∙∙XY systems from the energy decomposition analysis perspective

Investigations of the Very Short Hydrogen Bond in the Crystal of Nitromalonamide via Car–Parrinello and Path Integral Molecular Dynamics

Dynamical Nonplanarity of Benzene. Evidences from the Car–Parrinello Molecular Dynamics Study

Matrix-isolation and computational study of the HXeY⋯H2O complexes (Y = Cl, Br, and I)

Car–Parrinello molecular dynamics and density functional theory simulations of infrared spectra for acetic acid monomers and cyclic dimers

Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the chloroacetic acid dimer system

Ab Initio Molecular Dynamics Study of the Very Short O–H···O Hydrogen Bonds in the Condensed Phases

Theoretical studies on the molecular structure, conformational preferences, topological and vibrational analysis of allicin

Theoretical and experimental studies of the kinetics of the reaction of 1‐chloropropane and fully deuterated 1‐chloropropane with atomic chlorine

Density functional theory based molecular dynamics simulations of C70O3 doped with light molecules

Car–Parrinello and path integral molecular dynamics study of the hydrogen bonds in 2-acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene

Theoretical Study on Noncovalent Interactions in the Carbon Nanotube–Formic Acid Dimer System

C 70 Oxides and Ozonides and the Mechanism of Ozonolysis on the Fullerene Surface. A Theoretical Study

Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bond in the novel class of anionic H-chelates: 6-Nitro-2,3-dipyrrol-2-ylquinoxaline anion

Reinvestigation of spectroscopic properties for ammonia–hydrogen halide complexes from Car–Parrinello Molecular Dynamics

Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations

A mechanism of the 1,3-dipolar cycloaddition between the hydrogen nitryl HNO2 and acetylene HCCH: The electron localization function study on evolution of the chemical bonds

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