Haptic quantum chemistry

Marti, Konrad H.; Reiher, Markus

doi:10.1002/jcc.21201

Cited by 46 publications

(68 citation statements)

References 35 publications

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“…A smooth handling of the haptic machinery benefits largely from the parallel execution of the haptic exploration phase and the refinement phase (see ref. [4] for a description of such an implementation). However, the two phases may be separated in time, if a lack of efficiency demands it.…”

Section: Haptic Exploration Of Potential Energy Surfacesmentioning

confidence: 99%

“…The haptic exploration, however, requires a continuous surface which calls for an efficient interpolation scheme. In our first paper on HQC, [4] we chose the interpolating moving leastsquares (IMLS) method to which we present an extension in Section 2.2.2.…”

Section: Potential Energy Surfaces In Hqcmentioning

confidence: 99%

“…[4] HQC augments the chemical intuition of a chemist not only by visual means, but also by a haptic experience of the underlying potential energy surface. With this interactive tool at hand, the perception of information provided by calculations is significantly increased.…”

Section: Introductionmentioning

confidence: 98%

“…To the best of our knowledge, we were the first to consider electronic energy surfaces and first-principles forces. [4] Herein we report on new progress within the HQC framework, which poses a whole new set of requirements on algorithms and implementations in order to derive a general quantum-chemistry-based machinery for the exploration of reactive systems. We discuss the algorithmic principles of HQC and introduce an iterative procedure that switches between two phases, where the output of one phase is input for the other (Section 2.1).…”

Section: Introductionmentioning

confidence: 99%

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Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration

2011

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A method is proposed for the automated generation of potential energy surfaces in high dimensions. It combines the existing algorithm for the definition of new energy data points, based on the interpolating moving least-squares algorithm with a simulated annealing procedure. This method is then studied in a haptic quantum chemistry environment that requires a fast evaluation of gradients on a potential energy surface with automatic improvement of its accuracy. As an example we investigate the nitrogen binding pathway in the Schrock dinitrogen fixation complex with this set-up.

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Section: Haptic Exploration Of Potential Energy Surfacesmentioning

confidence: 99%

Section: Potential Energy Surfaces In Hqcmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

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Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration

2011

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“…Haptic Quantum Chemistry [7,8], Interactive Quantum Chemistry [9,10] and Real-time Quantum Chemistry [11,12] offer new alternative approaches to study reactivity in large three-dimensional molecular systems by providing an instantaneous response of the system to the structural manipulation.…”

Section: Introductionmentioning

confidence: 99%

Interactive Chemical Reactivity Exploration

et al. 2014

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Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transitionstate structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemical reactivity exploration to effectively introduce the chemist's intuition into the search process. We employ a haptic pointer device with force-feedback to allow the operator the direct manipulation of structures in three dimensions along with simultaneous perception of the quantum mechanical response upon structure modification as forces. We elaborate on the details of how such an interactive exploration should proceed and which technical difficulties need to be overcome. All reactivity-exploration concepts developed for this purpose have been implemented in the Samson programming environment.

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Novel use of a disposable digital pressure transducer to increase the safety of pericardiocentesis

Visweswaran

Lightfoot

Gilchrist

2012

Cathet Cardio Intervent

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Cardiac tamponade represents a medical emergency necessitating emergent pericardiocentesis. Use of two-dimensional echocardiography (ECHO) has improved the safety of pericardiocentesis, but procedural challenges may occur when performed in an emergent manner outside of the catheterization laboratory without availability of fluoroscopy and readily available pressure transducers. The most problematic situation is the initial finding of bloody fluid on aspiration where intrapericardial versus intravascular location of the needle must be determined. We report two cases of cardiac tamponade managed with the use of a novel, disposable lightweight digital pressure transducer to directly measure intrapericardial pressures during an ECHO guided pericardiocentesis. In both cases the fluid initially encountered was grossly bloody and rapid definition of whether this was pericardial fluid versus an inappropriately located needle in the vascular space was critical. This type of novel, disposable self contained manometer has the potential to further minimize complications associated with pericardiocentesis. It offers a cost effective alternative and answers questions about the shifting point of service for pericardiocentesis from the invasive cath lab to less costly locations (Drummond, et al., J Am Soc Echocardiogr 1998;11:433-435).

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Haptic quantum chemistry

Cited by 46 publications

References 35 publications

Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration

Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration

Interactive Chemical Reactivity Exploration

Novel use of a disposable digital pressure transducer to increase the safety of pericardiocentesis

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