Results 81 to 90 of about 192,980 (275)

Planning a national center for large scale computation in chemistry research. Report of a workshop, Argonne National Laboratory, June 7--8, 1974

, 1974

openalex   +2 more sources

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. [PDF]

J Chem Theory Comput, 2023
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, Calio PB, Carlson RK, Carvalho Couto R, Cerdán L, Chibotaru LF, Chilton NF, Church JR, Conti I, Coriani S, Cuéllar-Zuquin J, Daoud RE, Dattani N, Decleva P, de Graaf C, Delcey MG, De Vico L, Dobrautz W, Dong SS, Feng R, Ferré N, Filatov Gulak M, Gagliardi L, Garavelli M, González L, Guan Y, Guo M, Hennefarth MR, Hermes MR, Hoyer CE, Huix-Rotllant M, Jaiswal VK, Kaiser A, Kaliakin DS, Khamesian M, King DS, Kochetov V, Krośnicki M, Kumaar AA, Larsson ED, Lehtola S, Lepetit MB, Lischka H, López Ríos P, Lundberg M, Ma D, Mai S, Marquetand P, Merritt ICD, Montorsi F, Mörchen M, Nenov A, Nguyen VHA, Nishimoto Y, Oakley MS, Olivucci M, Oppel M, Padula D, Pandharkar R, Phung QM, Plasser F, Raggi G, Rebolini E, Reiher M, Rivalta I, Roca-Sanjuán D, Romig T, Safari AA, Sánchez-Mansilla A, Sand AM, Schapiro I, Scott TR, Segarra-Martí J, Segatta F, Sergentu DC, Sharma P, Shepard R, Shu Y, Staab JK, Straatsma TP, Sørensen LK, Tenorio BNC, Truhlar DG, Ungur L, Vacher M, Veryazov V, Voß TA, Weser O, Wu D, Yang X, Yarkony D, Zhou C, Zobel JP, Lindh R.   +107 more
europepmc   +1 more source

First‐Principles Modeling of Solid Solution Softening and Hardening Effects in Al–Mg–Zr–Si Aluminum Alloys

Advanced Engineering Materials, EarlyView.
The role of various alloying elements in face‐centered cubic aluminum on the barrier of a Shockley partial dislocation during its motion is presented. The study aims to understand how alloying atoms such as Mg, Si, and Zr affect the energy landscape for dislocation motion, thus influencing the solid solution hardening and softening in aluminum, which ...
Inna Plyushchay, Zhengqing Wei, Nebahat Bulut, Sibylle Gemming   +3 more
wiley   +1 more source

An interplay between the phenomenon of chemical isomerism and symmetry requirements: A perennial source of stimuli for molecular-structure concepts, as well as for algebraic and computational chemistry

, 1986
Zdeněk Slanina
openalex   +1 more source

Computational Inorganic and Analytical Chemistry

CHIMIA, 1994
Our research activity in computational chemistry at the university of Fribourg is briefly presented including topics like: Electronic structure calculation of coordination compounds, density functional theory, multiplet structure calculation ...
Claude Daul
doaj   +2 more sources

A Simulative Approach for the Prediction of Mesoscale Residual Stress Fields in Solution‐Strengthened Ferritic Ductile Iron

Advanced Engineering Materials, EarlyView.
This study presents a 3D representative volume element‐based simulation approach to predict mesoscopic residual stress and strain fields in silicon solid solution‐strengthened ductile cast iron. By modeling phase transformation kinetics with an enhanced Johnson–Mehl–Avrami–Kolmogorov model, the effects of varying cooling rates on residual stresses are ...
Lutz Horbach, Oliver Schenk, Valérian Iss, Ali Rajaei, Jiali Zhang, Felix Weber, Christoph Broeckmann   +6 more
wiley   +1 more source

High performance computational chemistry: Towards fully distributed parallel algorithms

, 1994
Martyn F. Guest, Edoardo Aprà, David E. Bernholdt   +2 more
openalex   +2 more sources

Computational chemistry of macromolecules [PDF]

, 2002
Lou Massa, Lulu Huang, J. Karle
openalex   +1 more source

Computational Chemistry for the Identification of Lead Compounds for Radiotracer Development. [PDF]

Pharmaceuticals (Basel), 2023
Hsieh CJ, Giannakoulias S, Petersson EJ, Mach RH.   +3 more
europepmc   +1 more source

Computational Chemistry on Quantum Computers

, 2019
The purpose of this experiment was to use the known analytical techniques to study the creation, simulation, and measurements of molecular Hamiltonians. The techniques used consisted of the Linear Combination of Atomic Orbitals (LCAO), the Linear Combination of Unitaries (LCU), and the Phase Estimation Algorithm (PEA).
openaire   +2 more sources