Results 51 to 60 of about 8,193,792 (388)

Ab-Initio Molecular Dynamics

, 2013
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems.
Alavi, Alder, Almlöf, Alonso, Andrade, Arias, Baroni, Bendt, Benoit, Berendsen, Berne, Binder, Binder, Blöchl, Blöchl, Blöchl, Born, Bornemann, Briggs, Camellone, Car, Caravati, Caravati, Caravati, Caravati, Caravati, Caravati, Ceperley, Ceperley, Ceriotti, Ceriotti, Chandler, Cucinotta, Dai, Dreizler, Ehrenfest, Engel, Ferguson, Fermi, Feynman, Feynman, Foulkes, Frenkel, Galli, Gan, Gilbert, Gillan, Goedecker, Goedecker, Guidon, Guidon, Guidon, Habershon, Harriman, Harris, Hartree, Hassanali, Hellmann, Herbert, Hohenberg, Hutter, Iannuzzi, Jones, Kalos, Khaliullin, Khaliullin, Koch, Kohanoff, Kohn, Kohn, Kolafa, Kolafa, Krack, Krack, Krack, Krajewski, Kresse, Kresse, Kresse, Kühne, Kühne, Kühne, Kühne, Laasonen, Landau, Levy, Lieb, Lippert, Lippert, Liu, Los, Los, Luduena, Luduena, Martin, Martyna, Marx, Marx, Marzari, McWeeny, Mermin, Metropolis, Modine, Morrone, Mostofi, Niklasson, Niklasson, Palser, Parr, Parrinello, Pascal, Pastore, Payne, Perdew, Pulay, Putrino, Rahman, Rapacioli, Rapaport, Ricci, Richters, Röhrig, Scheffler, Schlegel, Schmid, Selloni, Sharma, Smargiassi, Tangney, Tangney, Thomas, Thomas, Todorova, Tuckerman, Tuckerman, Tymczak, VandeVondele, VandeVondele, VandeVondele, Yang, Zhang   +140 more
core   +1 more source

Near-field transmission matrix microscopy for mapping high-order eigenmodes of subwavelength nanostructures

Nature Communications, 2020
Nanoscale integrated photonic devices have complicated combinations of optical eigenmodes. Here, the authors develop a far- to near-field transmission matrix microscopy that enables measuring higher-order modes of nanostructures beyond the capabilities ...
Eunsung Seo, Young-Ho Jin, Wonjun Choi, Yonghyeon Jo, Suyeon Lee, Kyung-Deok Song, Joonmo Ahn, Q.-Han Park, Myung-Ki Kim, Wonshik Choi   +9 more
doaj   +1 more source

Unified approach for molecular dynamics and density-functional theory.

Physical Review Letters, 1985
We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential approximation, thereby making possible
R. Car, M. Parrinello
semanticscholar   +1 more source

Quantum optical measurements with undetected photons through vacuum field indistinguishability

Scientific Reports, 2017
Quantum spectroscopy and imaging with undetected idler photons have been demonstrated by measuring one-photon interference between the corresponding entangled signal fields from two spontaneous parametric down conversion (SPDC) crystals.
Sun Kyung Lee, Tai Hyun Yoon, Minhaeng Cho   +2 more
doaj   +1 more source

Feasibility study of a novel general purpose CZT-based digital SPECT camera: initial clinical results

EJNMMI Physics, 2018
Background The performance of a prototype novel digital single-photon emission computed tomography (SPECT) camera with multiple pixelated CZT detectors and high sensitivity collimators (Digital SPECT; Valiance X12 prototype, Molecular Dynamics) was ...
Elinor Goshen, Leonid Beilin, Eli Stern, Tal Kenig, Ronen Goldkorn, Simona Ben-Haim   +5 more
doaj   +1 more source

Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics [PDF]

Physical Review Letters, 2017
We introduce a scheme for molecular simulations, the deep potential molecular dynamics (DPMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.
Linfeng Zhang, Jiequn Han, Han Wang, R. Car, E. Weinan   +4 more
semanticscholar   +1 more source

A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization

, 2007
The Bell-Evans-Polanyi principle that is valid for a chemical reaction that proceeds along the reaction coordinate over the transition state is extended to molecular dynamics trajectories that in general do not cross the dividing surface between the ...
D. Wales, F. Jensen, K. A. Dill, S. Santini, Shantanu Roy, Stefan Goedecker, Vladimir Hellmann   +6 more
core   +1 more source

The molecular dynamics of MDM2 [PDF]

Cell Cycle, 2010
The pro-oncogenic signals of a vast number of anti-cancer drug targets are mediated by protein-protein interactions. This has made such targets less attractive to classic drug discovery programmes. New paradigms in the protein science field have revealed, however, that many protein-protein complexes are stabilized by an interaction between an ...
Judith Nicholson, Ted R. Hupp
openaire   +3 more sources

Metagenomic analysis of human, animal, and environmental samples identifies potential emerging pathogens, profiles antibiotic resistance genes, and reveals horizontal gene transfer dynamics

Scientific Reports
Antimicrobial resistance (AMR) poses a significant threat to global health. The indiscriminate use of antibiotics has accelerated the emergence and spread of drug-resistant bacteria, compromising our ability to treat infectious diseases.
Rajindra Napit, Anupama Gurung, Ajit Poudel, Ashok Chaudhary, Prajwol Manandhar, Ajay Narayan Sharma, Samita Raut, Saman Man Pradhan, Jyotsna Joshi, Mathilde Poyet, Mathieu Groussin, Rajesh M. Rajbhandari, Dibesh B. Karmacharya   +12 more
doaj   +1 more source

Control of randomly scattered surface plasmon polaritons for multiple-input and multiple-output plasmonic switching devices

Nature Communications, 2017
Losses of bandwidth are inevitable when interfacing between optical and electronic components. Here the authors present a switching device consisting of a two-dimensional disordered array of nanoholes that can potentially transfer information about 40 ...
Wonjun Choi, Yonghyeon Jo, Joonmo Ahn, Eunsung Seo, Q-Han Park, Young Min Jhon, Wonshik Choi   +6 more
doaj   +1 more source