Concluding remarks

Faraday Discussions ◽

10.1039/c8fd90054j ◽

2018 ◽

Vol 212 ◽

pp. 603-607

Author(s):

Ad van der Avoird

Keyword(s):

Quantum Effects ◽

Molecular Systems

The Faraday Discussion on quantum effects in small molecular systems was held on 10th – 12th September 2018 in Edinburgh, UK. It reflected a wide variety of new theoretical and experimental developments, which provide insights and methods applicable to larger systems as well.

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Quantum effects in the electronic polarization energy in molecular systems

Czechoslovak Journal of Physics ◽

10.1007/bf01595999 ◽

1978 ◽

Vol 28 (7) ◽

pp. 773-780 ◽

Cited By ~ 4

Author(s):

V. Čápek

Keyword(s):

Quantum Effects ◽

Electronic Polarization ◽

Molecular Systems ◽

Polarization Energy

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Reaction Dynamics in Polyatomic Molecular Systems: Some Approaches for Constructing Potential Energy Surfaces and Incorporating Quantum Effects in Classical Trajectory Simulations

Molecular Aspects of Biotechnology: Computational Models and Theories ◽

10.1007/978-94-011-2538-3_9 ◽

1992 ◽

pp. 193-235 ◽

Cited By ~ 2

Author(s):

William H. Miller

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Quantum Effects ◽

Classical Trajectory ◽

Molecular Systems ◽

Energy Surfaces ◽

Trajectory Simulations

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Microcanonical and thermal instanton rate theory for chemical reactions at all temperatures

Faraday Discussions ◽

10.1039/c6fd00119j ◽

2016 ◽

Vol 195 ◽

pp. 49-67 ◽

Cited By ~ 23

Author(s):

Jeremy O. Richardson

Keyword(s):

Data Analysis ◽

Chemical Reactions ◽

First Principles ◽

Quantum Effects ◽

Chem Phys ◽

Rate Theory ◽

Computational Algorithms ◽

Crossover Temperature ◽

Improved Method ◽

Molecular Systems

Semiclassical instanton theory is used to study the quantum effects of tunnelling and delocalization in molecular systems. An analysis of the approximations involved in the method is presented based on a recent first-principles derivation of instanton rate theory [J. Chem. Phys., 2016,144, 114106]. It is known that the standard instanton method is unable to accurately compute thermal rates near the crossover temperature. The causes of this problem are identified and an improved method is proposed, whereby an instanton approximation to the microcanonical rate is defined and integrated numerically to obtain a thermal rate at any temperature. No new computational algorithms are required, but only data analysis of a number of standard instanton calculations.

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Including quantum effects in the dynamics of complex (i.e., large) molecular systems

The Journal of Chemical Physics ◽

10.1063/1.2211608 ◽

2006 ◽

Vol 125 (13) ◽

pp. 132305 ◽

Cited By ~ 81

Author(s):

William H. Miller

Keyword(s):

Quantum Effects ◽

Molecular Systems

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The Initial Value Representation of Semiclassical Theory: A Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations of Complex Molecular Systems

Physical Biology ◽

10.1142/9781848162013_0020 ◽

2008 ◽

pp. 505-525 ◽

Cited By ~ 2

Author(s):

William H. Miller

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Quantum Effects ◽

Semiclassical Theory ◽

Initial Value ◽

Molecular Systems ◽

Classical Molecular Dynamics ◽

Initial Value Representation ◽

Dynamics Simulations ◽

Value Representation

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Highlights from the Faraday Discussion 296: quantum effects in small molecular systems, 10–12 September 2018, Edinburgh, United Kingdom

Chemical Communications ◽

10.1039/c8cc90523a ◽

2018 ◽

Vol 54 (97) ◽

pp. 13620-13625

Author(s):

Loren Ban ◽

Matthieu Besemer ◽

Halima Mouhib

Keyword(s):

United Kingdom ◽

Quantum Effects ◽

Molecular Systems ◽

The Impact

Exciting discussions on the impact of quantum effects in small molecular systems took place in the historical city of Edinburgh this fall 2018 in the unique conference format of the Faraday Discussions.

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