Results 51 to 60 of about 15,459,849 (275)
Correlation effects and many-body interactions in water clusters
Beilstein Journal of Organic Chemistry, 2018 Background: The quantum-chemical description of the interactions in water clusters is an essential basis for deriving accurate and physically sound models of the interaction potential for water to be used in molecular simulations. In particular, the role
Andreas Heßelmann
doaj +1 more source
Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase [PDF]
, 2014 Quantum mechanics/molecular mechanics (QM/MM) methods are a popular tool in the investigation of enzyme reactions. Here, we compare B3LYP density functional theory (DFT) and ab initio QM/MM methods for modelling the conversion of 5-enolpyruvylshikimate-3-
Mulholland, Adrian J. +3 more
core +1 more source
Leveraging Mechanical Resonances for the Selection of Promising Materials in Complex Phase Spaces
Advanced Materials Technologies, EarlyView.A central challenge in materials science is the design of new functional materials with enhanced performance for targeted applications. This paper demonstrates that “listening” to materials through measuring their mechanical resonances is a rich, and largely untapped, platform for the rapid identification of promising novel compounds and a powerful ...
Christopher A. Mizzi +4 more
wiley +1 more source
MoleculesThis review examines recent quantum chemical methodologies applied to investigating antibiotic structure and mechanisms of action. The discussion is organised into three sections: (1) enzymatic hydrolysis of the β-lactam ring, (2) interactions of ...
Seitzhan Turganbay +6 more
doaj +1 more source
Advanced Science, EarlyView.In this work, ultrafast laser‐induced spin transfer and spin relaxation dynamics in 2D van der Waals antiferromagnetic CrI3/CrGeTe3 heterostructures are investigated. Laser excitation is demonstrated to induce pronounced interlayer nonequilibrium spin dynamics and ultrafast magnetic moment reconstruction, driving a transition from an antiferromagnetic (
Yang Wu +5 more
wiley +1 more source
Many interacting fermions in a one-dimensional harmonic trap: a quantum-chemical treatment
New Journal of Physics, 2015 We employ ab initio methods of quantum chemistry to investigate spin-1/2 fermions interacting via a two-body contact potential in a one-dimensional harmonic trap.
Tomasz Grining +7 more
doaj +1 more source
Symmetry matters: photodissociation dynamics of symmetrically versus asymmetrically substituted phenols [PDF]
, 2014 We report a combined experimental (H (Rydberg) atom photofragment translational spectroscopy) and theoretical (ab initio electronic structure and vibronic coupling calculations) study of the effects of symmetry on the photodissociation dynamics of ...
Marchetti, Barbara +3 more
core +1 more source
Advanced Science, EarlyView.This study employs a nanochain engineering approach combined with an in situ oxidation strategy to fabricate self‐insulating iron‐based magnetic nanochains, addressing the challenge of balancing magnetic coupling and electrical insulation in soft magnetic materials.
Dingrong Zuo +8 more
wiley +1 more source
A Practical Ab Initio Quantum Chemistry Course Using the. . .
, 1996 . Teaching quantum chemistry has become an important issue, and the demand for textbooks and practical exercises at different levels of skill and background has risen substantially.
Peter Flukiger +8 more
core
Photophysics of indole-2-carboxylic acid in an aqueous environment studied by fluorescence spectroscopy in combination with ab initio calculations. [PDF]
, 2012 The photo-physics and -chemistry of indoles are known to be highly complex and strongly dependent on their precise molecular structure and environment. Combination of spectroscopic analysis with quantum chemical calculations should be a powerful tool to ...
Sobolewski, Andrzej L +11 more
core +1 more source