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Article
Open AccessMolecular structure of soluble vimentin tetramers
Intermediate filaments (IFs) are essential constituents of the metazoan cytoskeleton. A vast family of cytoplasmic IF proteins are capable of self-assembly from soluble tetrameric species into typical 10–12 nm...
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Article
Open AccessOn the Importance of Considering Multinuclear Metal Sites in Homogeneous Catalysis Modeling
In this short review, we provide an account of a number of computational studies of catalytic reaction mechanisms carried out in our groups. We focus in particular on studies in which we came to realize during...
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Chapter
Mechanism and Kinetics in Homogeneous Catalysis: A Computational Viewpoint
The use of computational methods based on electronic structure theory and statistical mechanics to study reaction mechanisms and kinetics in homogeneous catalysis, especially organometallic catalysis and , is...
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Article
Open AccessThe reaction of methyl peroxy and hydroxyl radicals as a major source of atmospheric methanol
Methyl peroxy, a key radical in tropospheric chemistry, was recently shown to react with the hydroxyl radical at an unexpectedly high rate. Here, the molecular reaction mechanisms are elucidated using high-lev...
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Article
Assembly-line synthesis of organic molecules with tailored shapes
Molecular ‘assembly lines’, in which organic molecules undergo iterative processes such as chain elongation and functional group manipulation, are found in many natural systems, including polyketide biosynthes...
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Article
A multitude of spins
Accurately representing molecules with many coupled unpaired electrons is currently impossible using conventional electronic-structure theories. Now, using a recently developed approach, the near-exact quantum...
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Article
Discussion of an open problem
Quantum mechanics rears its head in many places and one of them is inorganic chemistry, where the electronic spin associated with unpaired electrons has a profound influence. This was the topic of the 2012 CEC...
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Article
Taking Ockham's razor to enzyme dynamics and catalysis
Enzyme-catalysed reactions can involve significant quantum tunnelling and show kinetic isotope effects with complex temperature dependences. In this Perspective, reaction dynamics and enzyme catalysis are link...
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Article
Ultrafast energy flow in the wake of solution-phase bimolecular reactions
Vibrational energy flow into reactants, and out of products, plays a key role in chemical reactivity, so understanding the microscopic detail of the pathways and rates associated with this phenomenon is of con...
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Article
The coupled-cluster description of electronic structure: perspectives for bioinorganic chemistry
This commentary provides an overview of the challenges and strengths of coupled-cluster theory when applied to active sites of metalloproteins. It is argued that thanks to increases in computer power and remar...
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Article
Simulations of CVD Diamond Film Growth Using a Simplified Monte Carlo Model
A simple 1-dimensional Monte Carlo (KMC) model has been developed to simulate the chemical vapour deposition (CVD) of a diamond (100) surface. The model considers adsorption, etching/desorption, lattice incorp...
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Chapter and Conference Paper
Design of Optimal Laser Fields to Control Vibrational Excitations in Carboxy-myoglobin
Optimal control theory is applied to obtain infrared laser pulses for the selective vibrational excitation of a two mathematical dimensional model of carboxy-myoglobin. Density functional theory is used to obt...
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Chapter
DFT Computation of Relative Spin-State Energetics of Transition Metal Compounds
DFT is often used to predict the energetics of transition metal compounds. In particular, energy differences between states of different spin are of great interest. This review discusses the accuracy of such c...
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Article
The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces
The phenyl cation is known to have two low-energy minima, corresponding to 1 A 1 and 3 B 1 states, the first of which is more stable by ca. 25 kcal/mol. The minimum energy crossing point between these two surfac...
