Conformers of diheteroaryl ketones and thioketones: a quantum chemical study of their properties and fundamental intramolecular energetic effects

Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules

(2015) Piotr Matczak et al.   JOURNAL OF MOLECULAR MODELING

Hetaryl Thioketones: Synthesis and Selected Reactions

(2014) Grzegorz Mlostoń et al.   HETEROATOM CHEMISTRY

Structural flexibility of 2-hetaryl chromium aminocarbene complexes: Experimental and theoretical evidence

(2014) Hana Kvapilová et al.   INORGANICA CHIMICA ACTA

Control of the Conformation of M–Prophos Chelate Rings by CH/π Interactions

(2014) Henri Brunner et al.   ORGANOMETALLICS

Theoretical investigation of the N → Sn coordination in (Me3SnCN)2

(2014) Piotr Matczak   STRUCTURAL CHEMISTRY

Assessment of various density functionals for intermolecular N→Sn interactions: The test case of trimethyltin cyanide dimer

(2014) Piotr Matczak et al.   Computational and Theoretical Chemistry

Design of chemical glycosyl donors: does changing ring conformation influence selectivity/reactivity?

(2013) Hiroko Satoh et al.   CHEMICAL SOCIETY REVIEWS

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

(2013) Uma R. Fogueri et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Biomolecular robotics for chemomechanically driven guest delivery fuelled by intracellular ATP

(2013) Shuvendu Biswas et al.   Nature Chemistry

Mechanism of addition-fragmentation reaction of thiocarbonyls compounds in free radical polymerization. A DFT study

(2013) Nadjia Latelli et al.   Computational and Theoretical Chemistry

Effects of hydrogen bond and solvent polarity on the C=O stretching of bis(2-thienyl)ketone in solution

(2012) Huigang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives

(2012) Mateusz Marianski et al.   JOURNAL OF CHEMICAL PHYSICS

Tuning conformations of calix[4]tubes by weak intramolecular interactions

(2012) Kirill Puchnin et al.   NEW JOURNAL OF CHEMISTRY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

An efficient approach to azirino and pyrrolo-fused dibenzazepines. Conformations of substituted dibenzo[c,f]pyrrolo[1,2-a]azepines

(2011) Alexander F. Khlebnikov et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Molecular and electronic structure of cyclo[10]thiophene in various oxidation states: polaron pair vs. bipolaron

(2011) Fan Zhang et al.   Chemical Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlatedab initioMethods?

(2010) Frank Neese et al.   Journal of Chemical Theory and Computation

Thermal and Photoinduced Control of Relative Populations of 4-Methoxybenzaldehyde (p-Anisaldehyde) Conformers

(2010) Nihal Kuş et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spectroscopic and theoretical studies on some new pyrrol-2-yl-chloromethyl ketones

(2010) Alina T. Dubis et al.   NEW JOURNAL OF CHEMISTRY

bis-(1H-Benzimidazol-2-yl)-methanone: New preparation method, crystal structure, vibrational spectroscopy and DFT calculations

(2009) Fabio da Silva Miranda et al.   JOURNAL OF MOLECULAR STRUCTURE

Experimental and Computational Study on the Molecular Energetics of 2-Pyrrolecarboxylic Acid and 1-Methyl-2-pyrrolecarboxylic Acid

(2009) Ana Filipa L. O. M. Santos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of Ab Initio and Density Functional Methods for Conformational Equilibria ofCnH2n+2Alkane Isomers (n= 4−8)†

(2009) David Gruzman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of conformational energies and optical rotation of the most simple chiral alkane

(2008) Stefan Grimme et al.   CHIRALITY

Rotational barrier and thermodynamical parameters of furfural, thiofurfural, and selenofurfural in the gas and solution phases: theoretical study based on density functional theory method

(2008) Hatchootah Ashish et al.   MOLECULAR PHYSICS

The role of carbonyl and thiocarbonyl groups in the conformational isomerism of haloacetones and halothioacetones

(2008) Jakelyne V. Coelho et al.   STRUCTURAL CHEMISTRY

The case of intramolecular hydrogen bonding, hyperconjugation and classical effects on the conformational isomerism of substituted carbonyl and thiocarbonyl compounds

(2007) Lucas C. Ducati et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM