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NATURE, ISSN 0028-0836, 05/2018, Volume 557, Issue 7707, pp. 641 - 642
The microscopic behaviour of molecules can be difficult to model using ordinary computers because it is governed by quantum physics. A photonic chip provides a... 
MULTIDISCIPLINARY SCIENCES | Photons | Optics and Photonics | Molecular Dynamics Simulation | Physics | Molecular dynamics | Quantum computing | Observations | Properties | Chemistry | Energy | Lasers | Quantum physics | Quantum theory | Molecular chains
Journal Article
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 08/2015, Volume 115, Issue 16, pp. 1074 - 1083
Quantum mechanics‐based ab initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time evolution of materials.... 
ab initio molecular dynamics | fingerprint | adaptive | accelerate | machine learning | DESIGN | QUANTUM SCIENCE & TECHNOLOGY | APPROXIMATION | HIGH-THROUGHPUT | SEARCH | CRYSTAL-STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | SIMULATION | DISCOVERY | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | APPLICABILITY | Machine learning
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2017, Volume 13, Issue 9, pp. 4324 - 4335
When photoactive molecules interact strongly with confined light modes as found in plasmonic structures or optical cavities, new hybrid light-matter states can... 
DENSITY | LIGHT-MATTER STATES | QUANTUM-ELECTRODYNAMICS | FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PHOTOACTIVE YELLOW PROTEIN | NONADIABATIC DYNAMICS | SYSTEMS | ENERGY-TRANSFER | PHOTOCHEMICAL-REACTIONS | MECHANICS SIMULATIONS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2014, Volume 10, Issue 4, pp. 1366 - 1375
Adiabatic reactive molecular dynamics (ARMD) simulation method is a surface-crossing algorithm for modeling chemical reactions in classical molecular dynamics... 
CHEMICAL-REACTIONS | COMBINED QUANTUM | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | VALENCE-BOND MODEL | CHEMISTRY, PHYSICAL | SULFURIC-ACID | PROTON-TRANSFER | EXCESS PROTON | ATOMISTIC SIMULATION | CONDENSED-PHASE | WATER
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2012, Volume 8, Issue 5, pp. 1542 - 1555
We present an implementation of generalized Born implicit solvent all-atom classical molecular dynamics (MD) within the AMBER program package that runs... 
SPECIAL-PURPOSE | QUANTUM-CHEMISTRY | MECHANICS | COMPUTER | UBIQUITIN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | FORCE-FIELDS
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 1/2014, Volume 111, Issue 3, pp. 912 - 917
Journal Article
Chemical Science, ISSN 2041-6520, 8/2018, Volume 9, Issue 3, pp. 6325 - 6339
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 25, pp. 13392 - 13410
This article discusses applications of Bayesian machine learning for quantum molecular dynamics. One particular formulation of quantum dynamics advocated here... 
Potential energy | Numerical integration | Parameters | Computer simulation | Energy distribution | Molecular dynamics | Physical properties | Collision dynamics | Couplings | Interpolation | Machine learning | Angular momentum | Mathematical models | Schroedinger equation | Conditioning | Bayesian analysis | Artificial intelligence | Quantum theory
Journal Article
Nature Communications, ISSN 2041-1723, 12/2018, Volume 9, Issue 1, pp. 3887 - 10
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and... 
ETHANOL | POTENTIALS | MODEL | APPROXIMATION | DIMERS | MULTIDISCIPLINARY SCIENCES | Organic chemistry | Learning algorithms | Quantum chemistry | Simulation | Computer simulation | Spatial discrimination | Machine learning | Molecular dynamics | Materials science | Nuclei (nuclear physics) | Physics - Chemical Physics
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 07/2019, Volume 151, Issue 4, p. 044119
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2014, Volume 141, Issue 16, p. 164123
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 09/2010, Volume 133, Issue 12, pp. 124104 - 124104-13
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum mechanical structural and thermodynamic properties of... 
FLUIDS | MECHANICS | TEMPERATURE | quantum theory | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | thermodynamics | molecular dynamics method | SYSTEMS | ALGORITHMS | SIMULATIONS | stochastic processes | Thermodynamics | Quantum Theory | Temperature | Vibration | Models, Chemical | Stochastic Processes | Molecular Dynamics Simulation
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2012, Volume 137, Issue 22, p. 22A549
We propose a ring polymer molecular dynamics method for the calculation of chemical rate constants that incorporates nonadiabatic effects by the... 
QUANTUM INSTANTON APPROXIMATION | STATISTICAL-MECHANICAL THEORY | COUPLED ELECTRON | CHEMICAL-REACTION RATES | THERMAL RATE CONSTANTS | ELECTRONICALLY NONADIABATIC DYNAMICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PROTON-TRANSFER | UMBRELLA INTEGRATION | TRANSITION-STATE THEORY | SEMICLASSICAL THEORY
Journal Article
Nano Letters, ISSN 1530-6984, 07/2009, Volume 9, Issue 7, pp. 2730 - 2735
Journal Article