Results 91 to 100 of about 2,867,791 (321)

On‐Demand Activation of Thin Alginate Shell Encapsulated Volatile Liquid for Untethered Pneumatic Soft Actuation

Advanced Engineering Materials, EarlyView.
Phase‐changing liquids enable untethered pneumatic actuation in soft robotics but suffer from volatility and storage challenges. This work reports a simple method to encapsulate Novec 7000 within micron‐thin alginate shells via in situ injection and ionic crosslinking.
Rayan A. M. Basodan, Jack Keddie, Byoungyoul Park, Hyun‐Joong Chung   +3 more
wiley   +1 more source

Quantum computing for molecular vibrational energies: A comprehensive study

Materials Today Quantum
In this work, we present a comprehensive comparative study between two different Ansatz quantum circuits, specifically the Unitary Vibrational Coupled Cluster (UVCC) and the Compact Heuristic Circuit (CHC) with use in computational chemistry.
Somasundaram R., Jayaharish R., Rohith Ramanan, Chandra Chowdhury   +3 more
doaj   +1 more source

Learning a Local-Variable Model of Aromatic and Conjugated Systems

ACS Central Science, 2018
A collection of new approaches to building and training neural networks, collectively referred to as deep learning, are attracting attention in theoretical chemistry.
Matthew K. Matlock, Na Le Dang, S. Joshua Swamidass   +2 more
doaj   +1 more source

Quantum control in infinite dimensions

, 2003
Accurate control of quantum evolution is an essential requirement for quantum state engineering, laser chemistry, quantum information and quantum computing.
Ball, Gramss, Huang, Lloyd, R Vilela Mendes, Rabitz, Reed, Witold Karwowski   +7 more
core   +2 more sources

Qubitization of Arbitrary Basis Quantum Chemistry Leveraging Sparsity and Low Rank Factorization [PDF]

Quantum, 2019
Recent work has dramatically reduced the gate complexity required to quantum simulate chemistry by using linear combinations of unitaries based methods to exploit structure in the plane wave basis Coulomb operator.
D. Berry, C. Gidney, M. Motta, J. McClean, R. Babbush   +4 more
semanticscholar   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Decoding elegant interplay among different stereo-electronic effects due to the ancient prolyl-4-hydroxylation stabilizing collagenous helicity

iScience
Summary: Prolyl-4-hydroxylation is an ancient evolutionarily conserved post-translational modification (PTM) critical for both structural and regulatory functions in multicellular life forms. This PTM plays a pivotal role in stabilizing collagen’s triple
Ashutosh Joshi, Trayambak Basak, Bhaskar Mondal   +2 more
doaj   +1 more source

Introduction to the variational and diffusion Monte Carlo methods

, 2015
We provide a pedagogical introduction to the two main variants of real-space quantum Monte Carlo methods for electronic-structure calculations: variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC).
Anderson, Anderson, Anderson, Assaraf, Assaraf, Assaraf, Assaraf, Assaraf, Austin, Badinski, Buonaura, Caffarel, Caflisch, Ceperley, Ceperley, Ceperley, Conroy, Foulkes, Gilks, Grimm, Hammond, Hastings, Kato, Klein, Kolorenč, Lee, López-Rios, McMillan, Melko, Metropolis, Moskowitz, Nightingale, Nightingale, Nightingale, Pack, Petruzielo, Press, Reynolds, Reynolds, Rothstein, Rothstein, Schautz, Schmidt, Sorella, Toulouse, Toulouse, Toulouse, Umrigar, Umrigar, Umrigar, Umrigar, Umrigar, Umrigar, Wolff   +53 more
core   +1 more source

Modern quantum chemistry with [Open]Molcas.

Journal of Chemical Physics, 2020
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive
F. Aquilante, J. Autschbach, Alberto Baiardi, S. Battaglia, V. Borin, L. Chibotaru, I. Conti, L. De Vico, Mickaël G. Delcey, I. Fdez. Galván, N. Ferré, Leon Freitag, M. Garavelli, X. Gong, S. Knecht, E. D. Larsson, R. Lindh, M. Lundberg, P. Malmqvist, A. Nenov, J. Norell, M. Odelius, M. Olivucci, T. B. Pedersen, Laura Pedraza-González, Q. Phung, K. Pierloot, M. Reiher, I. Schapiro, J. Segarra‐Martí, F. Segatta, L. Seijo, Saumik Sen, D. Sergentu, Christopher J. Stein, L. Ungur, M. Vacher, A. Valentini, V. Veryazov   +38 more
semanticscholar   +1 more source

Bias‐Free Highly Efficient and Stable Dye‐Sensitized Photoelectrochemical Cells via Cascade Charge Transfer

Advanced Functional Materials, EarlyView.
A buried‐junction DSPEC design is introduced that leverages cascade charge transfer to enhance efficiency, stability, and versatility. This approach facilitates effective charge transfer and minimizes recombination losses, leading to significant improvements.
Jun‐Hyeok Park, Kyounglim Kim, Jinyoung Lee, Sarang Kim, Gwangsu Yoon, So Yeon Yoon, Jeong Kyeong Lee, Ji‐Wook Jang, Tae‐Hyuk Kwon   +8 more
wiley   +1 more source