Variational Transition State Theory

Figure 1: Constructing force field models with machine learning. (a) Reference geometries are sampled from a molecular dynamics trajectory that is sufficiently long to ensure optimal coverage of the c...

Figure 2: Illustration of physical constraints, invariance, and equivariance. (a) Physical constraints. These define a manifold of physically valid solutions for a given machine learning model class, ...

Figure 3: Behler–Parrinello networks for learning quantum energies. (a) A Behler–Parrinello network computes the atomic energy of a single atom i. The system coordinates are mapped to rototranslationa...

Figure 4: SchNet, a continuous convolution framework. (a) As molecular structures cannot be well discretized on a grid, SchNet generalizes the ConvNet approach to continuous convolutions between parti...

Figure 5: CGnet. (a) Using the CGnet neural network architecture to design a coarse-grained model by force matching, via the loss function of Equation 9. (b) Application of CGnet to the coarse grainin...

Figure 6: VAMPnet and application to alanine dipeptide. (a) A VAMPnet (24). The network includes an encoder E that transforms each molecular configuration to a latent space of slow reaction coordinat...

Figure 7: Boltzmann generators. (a) A Boltzmann generator is trained by minimizing the difference between its generated distribution and the desired Boltzmann distribution. Generation proceeds by draw...

Figure 1: Schematic diagrams of four different schemes for light-assisted CO2 reduction on a semiconducting photocathode: (a) heterogeneous catalysis on a semiconductor electrode, (b) heterogeneous ca...

Figure 2: Proposed mechanism for CO and formate production from photocatalyzed reduction of CO2 by tetraazamacrocycle transition metal complexes (M = Co, Ni).

Figure 3: Proposed photocatalytic mechanism for CO production from a Re(bipy)(CO)3X catalyst. Abbreviation: MLCT, metal-to-ligand charge transfer.

Figure 4: Position of the conduction and valence bands of several semiconductors at pH = 1 versus a normal hydrogen electrode (NHE) (77, 78). Thermodynamic potentials for CO2 reduction to different pr...

Figure 5: Current efficiencies versus potential for various CO2 reduction products after potentiostatic electrolyses on particulate-Cu/p-Si and Cu-metal electrodes. Note the similarity in reduction be...

Figure 6: (a) The Savéant-proposed mechanism and (b) the Hori-proposed mechanism for CO production in low proton concentrations or high CO2 concentrations (103).

Figure 7: Current density-voltage characteristic of a hydrogen-terminated p-Si/Re(bipy-But)(CO)3Cl molecular catalyst junction under CO2 with varying monochromatic light (661 nm) intensity. (Inset) Cy...

Figure 8: A schematic of CO2 photoreduction by a p-type semiconductor/molecular junction with p-Si and a Re(bipy-But)(CO)3Cl molecular electrocatalyst junction as an example. The figure shows three pr...

Figure 9: Schematic of a proposed photochemical cell with a multijunction tandem photoelectrode for CO2 photoreduction. The electrode structure is adapted from Yamane et al. (150). Abbreviations: FTO,...

Figure 10: Example of CO2 activation by M-H and an acidic proton to produce formic acid.

Figure 1: Schematic diagrams illustrating (a) a surface plasmon polariton (or propagating plasmon) and (b) a localized surface plasmon.

Figure 2: (a) Illustration of the process of nanosphere lithography (NSL) in which nanospheres are drop coated onto a surface and allowed to self-assemble into a hexagonally close-packed array (steps ...

Figure 3: (a) Transmission and (b) reflectance geometries for measuring extinction spectra of nanoparticle arrays. (c) Dark-field scattering experimental setup using a high-numerical aperture dark-fie...

Figure 4: Localized surface plasmon resonance (LSPR) spectra and atomic-force-microscope images of Ag nanoparticles on indium tin oxide. (a) The LSPR λmax of the Ag nanoparticles shifts toward shorter...

Figure 5: (a) Localized surface plasmon resonance (LSPR) shift versus Al2O3 film thickness for particles of different shape and size. Data are presented for silver triangular nanoparticles with in-pla...

Figure 6: (a) Plasmon-sampled surface-enhanced Raman excitation spectrum of the 1081 cm−1 peak of benzenethiol (dashed line) excited at 632.8 nm (solid line). The enhancement factor is highest when th...

Figure 7: (a) Localized surface plasmon resonance (LSPR) shift induced by [2, 3, 7, 8, 12, 13, 17, 18-Octakis(propyl) porphyrazinato] magnesium (II) (MgPz) adsorption to Ag nanoparticles versus initia...

Figure 8: (a) Real-time response of mannose-functionalized Ag nanosensor of different out-of-plane heights as 19-μM concanavalin A is injected in the cell following buffer injection. The solid lines a...

Figure 9: (a) Scanning-electron-microscope images of alumina-modified Ag film over nanosphere (FON) substrates. (b) Surface-enhanced Raman scattering (SERS) spectrum of 2 × 10−5 M CaDPA in 0.2 μL, 0.0...

Figure 1: Schematic of a single-component droplet in phase coexistence with the surrounding aqueous environment. The box shows a molecular configuration of proteins stabilizing the condensed phase at ...

Figure 2: Cophase separation of two species with similar self- and cross-interactions. (a) Single-component phase diagrams for component A and component B, with tie lines at three values of the contro...

Figure 3: Possible shapes of multicomponent phase diagrams and the relative self- and cross-interaction strengths of component A and component B. (a) A cooperative condensation phase transition occurs...

Figure 1: Family of (nano)diamonds. (a) Adamantane, the smallest diamondoid. (b) Transmission electron micrograph of detonation nanodiamonds. Panel b reprinted from http://adamasnano.com, accessed Jun...

Figure 2: (a) HeLa cell with fluorescent nanodiamonds (red). (b) Single nanodiamond (white arrow) bound to a DNA molecule. Panels a and b reprinted with permission from Reference 36. (c) Caenorhabditi...

Figure 3: (a) Lattice structure of the nitrogen-vacancy center. (b,c) Three-dimensional electron density of the 3A2 electronic ground state and the 3E excited state. Panels b and c reprinted with perm...

Figure 4: Characteristics of the nitrogen-vacancy (NV) center. (a) Energy-level diagram of NV−. |g〉 denotes the electronic ground state, |e〉 the electronic excited state, and |s〉the metastable singlet...

Figure 5: Sensing techniques and protocols, showing (top) pulse-timing diagrams and (bottom) example measurements. (a) Continuous-wave detection of the spectral line shift. The frequency difference be...

Figure 6: (a–f) Sketches of promising applications of nitrogen-vacancy (NV) centers for nanoscale sensing and (g–k) first examples from the literature. (a) Monitoring of ion concentration by relaxomet...

Figure 7: Basic principle of scanning magnetometry. A sharp tip with a nitrogen vacancy center at the apex is used to map out the three-dimensional magnetic field vector above a magnetic nanostructure...

Figure 8: Examples of scanning magnetometry. (a) Magnetic image of a vortex core in a thin ferromagnetic film. Panel a reprinted with permission from Reference 91. (b) Magnetic image of the electron s...

Figure 9: Example of nanoscale nuclear magnetic resonance (NMR) detected by a single nitrogen-vacancy center. (a) Magnetic noise spectrum between 0 and 10 MHz using the spin-locking protocol (77). (b)...