Results 91 to 100 of about 1,836,247 (186)

On accurate high-order numerical derivatives computations for quantum chemistry purposes

Вісник Харківського національного університету: Серія xімія, 2018
Anton B. Zakharov, Vladimir V. Ivanov
doaj   +1 more source

One-Step Relativistic Driven Similarity Renormalization Group Multireference Perturbation Theory. [PDF]

J Chem Theory Comput
Zhao Z, Evangelista FA.
europepmc   +1 more source

Vibrational Spectra, Conformations, and Optical Rotation of Aqueous Amino Acids: Zwitterions of L-Alanine and L-Valine. [PDF]

Chemphyschem
Katsyuba SA, Burganov TI, Gerasimova TP, Froitzheim T, Grimme S.   +4 more
europepmc   +1 more source

Efficient and Accurate Conservative Schemes for Homogeneous Equilibrium Two-Phase Flow Computations

, 2008
For efficient and accurate computations of compressible/incompressible gas-liquid two-phase flows, the two conservative schemes, named AUSMPW+ and RoeM, are extended to two-phase flows at all speeds.
LEE, Sang Uk, Kim, Chongam, IHM, Seung-Won   +2 more
core  

Separability of the Coupled-Cluster Excited State Equations: The Case of Excitonic Couplings. [PDF]

J Phys Chem A
Köhn A.
europepmc   +1 more source

An Immersed Interface Method for Incompressible Flows and Near Contact. [PDF]

J Comput Phys
Facci MJ, Sun Q, Griffith BE.
europepmc   +1 more source

Chapter 8 Derivation of Rate Constants from Accurate Quantum Wave Packte Theory for Nonadiabatic and Adiabatic Chemical Reactions

, 2013
Chapter 8 Derivation of Rate Constants from Accurate Quantum Wave Packte Theory for Nonadiabatic and Adiabatic Chemical ...
韩克利, 楚天舒, 楚天舒（全书主编）   +2 more
core  

Fast and Accurate GPU-Accelerated Computation of Two-Electron Four-Center Coulomb Repulsion Integrals. [PDF]

J Comput Chem
Kaur A, Chen W, Luhana GK, Silberman L, Ewert M, Bünger A, Segal U, Greif C.   +7 more
europepmc   +1 more source

Artificial neural network prediction of nonlinear radiative heat transfer and entropy generation in tangent hyperbolic tetra hybrid nanofluid flow over a porous wedge. [PDF]

Discov Nano
Krishnan D, Durgaprasad P.
europepmc   +1 more source

Does the brain really know what word is coming next? [PDF]

Elife
Antonello RJ.
europepmc   +1 more source