Theoretical chemistry

Definition

Theoretical chemistry seeks to provide theories and explanations for chemical observations whilst also posing questions to be answered by future experiments. Playing a key role in physical chemistry, it uses the laws of physics to predict molecular structure, dynamics, bonding, reactivity, physical properties and spectroscopic response.

Latest Research and Reviews

  • Reviews |

    Enzymes that are optimized for low temperatures have characteristics that are distinct from those that operate under milder conditions. This Review examines cold-adapted enzymes and describes how computational studies have highlighted structural and energetic consequences that arise from adaptation to cold environments.

    • Johan Åqvist
    • , Geir Villy Isaksen
    •  & Bjørn Olav Brandsdal
  • Research | | open

    Soft solids have important applications in industry but their material properties can be compromised by aging. Here Bouzid et al. present a large-scale study of a model gel to investigate the aging of soft matter which can help unravel the microscopic dynamics in a range of soft solids.

    • Mehdi Bouzid
    • , Jader Colombo
    • , Lucas Vieira Barbosa
    •  & Emanuela Del Gado
  • Research | | open

    The competition between chemical reactions critically affects our natural environment and the synthesis of new materials. Here, the authors present an approach to directly image distinct fingerprints of essential organic reactions and monitor their competition as a function of steric substitution.

    • Eduardo Carrascosa
    • , Jennifer Meyer
    • , Jiaxu Zhang
    • , Martin Stei
    • , Tim Michaelsen
    • , William L. Hase
    • , Li Yang
    •  & Roland Wester
  • Research | | open

    Aqueous clusters are important in a variety of biological and materials systems. Here Wills et al. develop a theoretical approach based on a group additivity relationship which allows the evaluation of a wide range of clusters without the need of cumbersome ab initio calculations.

    • Lindsay A. Wills
    • , Xiaohui Qu
    • , I-Ya Chang
    • , Thomas J. L. Mustard
    • , Douglas A. Keszler
    • , Kristin A. Persson
    •  & Paul Ha-Yeon Cheong
  • Research |

    Biochemical and structural analysis, combined with metadynamics simulations, illustrate how a single amino acid substitution switches a β-glycosidase from a double SN2 mechanism to a front-face SNi-like mechanism.

    • Javier Iglesias-Fernández
    • , Susan M Hancock
    • , Seung Seo Lee
    • , Maola Khan
    • , Jo Kirkpatrick
    • , Neil J Oldham
    • , Katherine McAuley
    • , Anthony Fordham-Skelton
    • , Carme Rovira
    •  & Benjamin G Davis
  • Research | | open

    • Íñigo Marcos-Alcalde
    • , Jesús I. Mendieta-Moreno
    • , Beatriz Puisac
    • , María Concepción Gil-Rodríguez
    • , María Hernández-Marcos
    • , Diego Soler-Polo
    • , Feliciano J. Ramos
    • , José Ortega
    • , Juan Pié
    • , Jesús Mendieta
    •  & Paulino Gómez-Puertas

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