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Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds

International journal of molecular sciences, 2021-09, Vol.22 (17), p.9272

2021

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Definition of the hydrogen bond (IUPAC Recommendations 2011)

Pure and applied chemistry, 2011-07, Vol.83 (8), p.1637-1641

2011

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VCD spectroscopy as a novel probe for chirality transfer in molecular interactions

Chemical Society reviews, 2010, Vol.39 (5), p.1478-1488

2010

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Defining the hydrogen bond: An account (IUPAC Technical Report)

Pure and applied chemistry, 2011-07, Vol.83 (8), p.1619-1636

2011

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Fentanyl Family at the Mu-Opioid Receptor: Uniform Assessment of Binding and Computational Analysis

Molecules (Basel, Switzerland), 2019-02, Vol.24 (4), p.740

2019

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Electric field control of proton-transfer molecular switching: molecular dynamics study on salicylidene aniline

Physical chemistry chemical physics : PCCP, 2015-06, Vol.17 (22), p.14484-14488

2015

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Excited-State Intramolecular Proton Transfer: Photoswitching in Salicylidene Methylamine Derivatives

Chemphyschem, 2014-06, Vol.15 (8), p.1643-1652

2014

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Prediction of l‑Methionine VCD Spectra in the Gas Phase and Water Solution

The journal of physical chemistry. B, 2013-11, Vol.117 (46), p.14202-14214

2013

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Photophysics of Schiff Bases: Theoretical Study of Salicylidene Methylamine

Chemphyschem, 2012-12, Vol.13 (18), p.4287-4294

2012

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Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane

Journal of molecular modeling, 2014-12, Vol.20 (12), p.2511, Article 2511

2014

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Structural Insights into σ₁ Receptor Interactions with Opioid Ligands by Molecular Dynamics Simulations

Molecules (Basel, Switzerland), 2018-02, Vol.23 (2), p.456

2018

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On the calculations of the vibrational Raman spectra of small water clusters

Chemical physics, 2007-12, Vol.342 (1), p.163-172

2007

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The influence of the dispersion corrections on the performance of DFT method in modeling HNgY noble gas molecules and their complexes

Chemical physics letters, 2018-01, Vol.691, p.319-324

2018

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Solvation and Ionization Stages of HCl on Ice Nanocrystals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-10, Vol.106 (41), p.9374-9389

2002

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Relativistic calculation of NMR properties of XeF2, XeF4 and XeF6

Chemical physics letters, 2006-08, Vol.427 (4-6), p.281-288

2006

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Theoretical Prediction and the First IR Matrix Observation of Several L-Cysteine Molecule Conformers

Chemphyschem, 2007-05, Vol.8 (7), p.1085-1094

2007

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Infrared Spectra of Large H2O Clusters: New Understanding of the Elusive Bending Mode of Ice

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-02, Vol.105 (6), p.974-983

2001

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Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory

The Journal of chemical physics, 1999-02, Vol.110 (8), p.3785-3803

1999

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IR low-temperature matrix, X-ray and ab initio study on L-isoserine conformations

Physical chemistry chemical physics : PCCP, 2010-09, Vol.12 (36), p.10818-10830

2010

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The water-nitric oxide intermolecular potential-energy surface revisited

The Journal of chemical physics, 2009-03, Vol.130 (10), p.104303-104303-12

2009

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Theoretical Study of Structure and Spectra of Cage Clusters (H2O) n , n = 7−10

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-06, Vol.103 (25), p.4933-4947

1999

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On the calculations of the nuclear spin–spin coupling constants in small water clusters

Chemical physics, 2006-08, Vol.326 (2), p.431-444

2006

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Spectroscopic parameters in noble gas molecule: HXeF and its complex with HF

Chemical physics letters, 2011-12, Vol.517 (4), p.155-161

2011

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Theoretical predictions of the spectroscopic parameters in noble-gas molecules: HXeOH and its complex with water

Physical chemistry chemical physics : PCCP, 2011-09, Vol.13 (34), p.15455-15467

2011

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Molecular dynamics simulations suggest why the A2058G mutation in 23S RNA results in bacterial resistance against clindamycin

Journal of molecular modeling, 2018-08, Vol.24 (8), p.191-12, Article 191

2018

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Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds

Definition of the hydrogen bond (IUPAC Recommendations 2011)

VCD spectroscopy as a novel probe for chirality transfer in molecular interactions

Defining the hydrogen bond: An account (IUPAC Technical Report)

Fentanyl Family at the Mu-Opioid Receptor: Uniform Assessment of Binding and Computational Analysis

Electric field control of proton-transfer molecular switching: molecular dynamics study on salicylidene aniline

Excited-State Intramolecular Proton Transfer: Photoswitching in Salicylidene Methylamine Derivatives

Prediction of l‑Methionine VCD Spectra in the Gas Phase and Water Solution

Photophysics of Schiff Bases: Theoretical Study of Salicylidene Methylamine

Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane

Structural Insights into σ₁ Receptor Interactions with Opioid Ligands by Molecular Dynamics Simulations

On the calculations of the vibrational Raman spectra of small water clusters

The influence of the dispersion corrections on the performance of DFT method in modeling HNgY noble gas molecules and their complexes

Solvation and Ionization Stages of HCl on Ice Nanocrystals

Relativistic calculation of NMR properties of XeF2, XeF4 and XeF6

Theoretical Prediction and the First IR Matrix Observation of Several L-Cysteine Molecule Conformers

Infrared Spectra of Large H2O Clusters: New Understanding of the Elusive Bending Mode of Ice

Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory

IR low-temperature matrix, X-ray and ab initio study on L-isoserine conformations

The water-nitric oxide intermolecular potential-energy surface revisited

Theoretical Study of Structure and Spectra of Cage Clusters (H2O) n , n = 7−10

On the calculations of the nuclear spin–spin coupling constants in small water clusters

Spectroscopic parameters in noble gas molecule: HXeF and its complex with HF

Theoretical predictions of the spectroscopic parameters in noble-gas molecules: HXeOH and its complex with water

Molecular dynamics simulations suggest why the A2058G mutation in 23S RNA results in bacterial resistance against clindamycin

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