Emergent Properties in Chemistry - Relating Molecular Properties to Bulk Behavior.

Certain properties of an object only emerge when a sufficient number of those objects are present in a definite arrangement. For example, one or two water molecules cannot said to be in a liquid state, but a drop of water can be. This concept of emergence has been studied extensively, but only occasionally discussed explicitly in the context of chemistry. In this paper, we aim to show the fruitfulness of the concept of emergence for chemical inquiry by considering four case studies of emergent chemical properties, i. e., the liquidity and freezing of water, structural properties of crystals, thermodynamical phase transitions and quantum mechanical phenomena. We show that some of these properties emerge gradually, some at discrete points, and some should be taken to emerge only when the number of constituents tends to infinity. We argue that studying the way in which chemical properties emerge presents a useful avenue for research that promises greater insight into the nature of those properties.

Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?

When calculating structural or spectroscopic properties of molecular crystals, the question arises whether it is sufficient to simulate only a single molecule or a small molecular cluster or whether the simulation of the entire crystal is indispensable. In this work we juxtapose calculations on the high-pressure structural properties of the (periodic) HCN crystal and chains of HCN molecules of finite length. We find that, in most cases, the behavior of the crystal can be reproduced by computational methods simulating only around 15 molecules. The pressure-induced lengthening of the C-H bond in HCN found in calculations on both the periodic and finite material are explained in terms of orbital interaction. Our results pave the way for a more thorough understanding of high-pressure structural properties of materials and give incentives for the design of materials that expand under pressure. In addition, they shed light on the complementarity between calculations on periodic materials and systems of finite size.

Rethinking drug design in the artificial intelligence era.

Artificial intelligence (AI) tools are increasingly being applied in drug discovery. While some protagonists point to vast opportunities potentially offered by such tools, others remain sceptical, waiting for a clear impact to be shown in drug discovery projects. The reality is probably somewhere in-between these extremes, yet it is clear that AI is providing new challenges not only for the scientists involved but also for the biopharma industry and its established processes for discovering and developing new medicines. This article presents the views of a diverse group of international experts on the 'grand challenges' in small-molecule drug discovery with AI and the approaches to address them.

Guest Editorial: Critical Thinking in Education and Research-Why and How?

"A responsible scientist is able to step back, critically reflect on his or her own doings, and also explain them to a wider audience. Critical thinking includes the ability to talk to people working in other areas, as well as the broader public. It has to be taught to students and fostered at the university level, and should be practiced in relation to one's own work …" Read more in the Guest Editorial.

Duifhuis pitch: neuromagnetic representation and auditory modeling.

When a high harmonic is removed from a cosine-phase harmonic complex, we hear a sine tone pop out of the perception; the sine tone has the pitch of the high harmonic, while the tone complex has the pitch of its fundamental frequency, f0. This phenomenon is commonly referred to as Duifhuis Pitch (DP). This paper describes, for the first time, the cortical representation of DP observed with magnetoencephalography. In experiment 1, conditions that produce the perception of a DP were observed to elicit a classic onset response in auditory cortex (P1m, N1m, P2m), and an increment in the sustained field (SF) established in response to the tone complex. Experiment 2 examined the effect of the phase spectrum of the complex tone on the DP activity: Schroeder-phase negative waves elicited a transient DP complex with a similar shape to that observed with cosine-phase waves but with much longer latencies. Following the transient DP activity, the responses of the negative and positive Schroeder-phase waves converged, and the increment in the SF slowly died away. In the absence of DP, the two Schroeder-phase conditions with low peak factors both produced larger SFs than cosine-phase waves with large peak factors. A model of the auditory periphery that includes coupling between adjacent frequency channels is used to explain the early neuromagnetic activity observed in auditory cortex.

Representation of auditory-filter phase characteristics in the cortex of human listeners.

Harmonic tone complexes with component phases, adjusted using a variant of a method proposed by Schroeder, can produce pure-tone masked thresholds differing by >20 dB. This phenomenon has been qualitatively explained by the phase characteristics of the auditory filters on the basilar membrane, which differently affect the flat envelopes of the Schroeder-phase maskers. We examined the influence of auditory-filter phase characteristics on the neural representation in the auditory cortex by investigating cortical auditory evoked fields (AEFs). We found that the P1m component exhibited larger amplitudes when a long-duration tone was presented in a repeating linearly downward sweeping (Schroeder positive, or m(+)) masker than in a repeating linearly upward sweeping (Schroeder negative, or m(-)) masker. We also examined the neural representation of short-duration tone pulses presented at different temporal positions within a single period of three maskers differing in their component phases (m(+), m(-), and sine phase m(0)). The P1m amplitude varied with the position of the tone pulse in the masker and depended strongly on the masker waveform. The neuromagnetic results in all cases were consistent with the perceptual data obtained with the same stimuli and with results from simulations of neural activity at the output of cochlear preprocessing. These findings demonstrate that phase effects in peripheral auditory processing are accurately reflected up to the level of the auditory cortex.

Semirealistic models of the cochlea.

The aim of this paper is the introduction and comparison of consistent albeit passive mechanical models for the whole cochlea. A widely used transmission line filterbank, which hydrodynamically speaking is a long wave approximation (L model), suffers from a well-known inconsistency: its main modeling assumption is not valid within the resonance region, where most of the overall excitation takes place. In the present paper two approaches to overcome this inconsistency are discussed. One model is the average pressure (AP) model by Duifhuis, the other is obtained by a combination of a long and a short wave approximation (LS model). Considerable differences between the L and the LS model are observed. All models are compared by inserting them into the full integral equation obtained from the hydrodynamic equations and the boundary conditions. Here the LS model fares better than the AP model for small damping, whereas the opposite is true for higher damping. As expected, the L model fails badly in the resonance region.