Results 91 to 100 of about 23,057 (226)

Application of MR Cytometry in Predicting Pathologic Complete Response to Neoadjuvant Chemotherapy in Breast Cancer: A Comparative Study

Journal of Magnetic Resonance Imaging, Volume 64, Issue 5, Page 1346-1360, November 2026.
ABSTRACT Background MR cytometry imaging is developed to characterize in vivo microstructures. Its clinical value in predicting pathological complete response (pCR) after neoadjuvant chemotherapy (NAC) for breast cancer remains unknown. Purpose To implement MR cytometry to predict pCR for breast cancer and compare the performance of different ...
Jie Ding, Diwei Shi, Shiyun Sun, Jinlong Zheng, Wentao Yang, Caixia Fu, Dazhi Chen, Junzhong Xu, Hua Guo, Chao You, Yajia Gu   +10 more
wiley   +1 more source

Efficient Exploitation of Numerical Quadrature with Distance-Dependent Integral Screening in Explicitly Correlated F12 Theory: Linear Scaling Evaluation of the Most Expensive RI-MP2-F12 Term

We present a linear scaling atomic orbital based algorithm for the computation of the most expensive exchange-type RI-MP2-F12 term by employing numerical quadrature in combination with CABS-RI to avoid six-center-three-electron integrals.
Christian Ochsenfeld (1467532), Henryk Laqua (1889821), Travis H. Thompson (8446701), Lars Urban (7310843)   +3 more
core   +1 more source

Impact of crystal polymorphism of rifaximin on dissolution behavior

Heliyon
Introduction: Rifaximin is an intestinal antiseptic which has five (pseudo) polymorphs α, β, γ, δ and ε. These last (pseudo)polymorphs have different physicochemical properties. The objective of the study is to assess the impact of rifaximin polymorphism
Imen Toukabri, Senda Bahri, Souad Sfar, Mohamed Ali Lassoued   +3 more
doaj   +1 more source

17O Quadrupole Coupling Constants in Water

Magnetic Resonance in Chemistry, Volume 64, Issue 11, Page 907-916, November 2026.
In water clusters, first‐nearest‐neighbor interactions (1A and 1D) provide the largest contribution and are well captured by an additive donor–acceptor scheme, with improved accuracy upon inclusion of hydrogen bond distance dependence. Second nearest neighbor (D and A*) effects introduce smaller but systematic negative corrections, restoring near ...
Nabeeha Haque, Alexander G. de Dios, Angel C. de Dios   +2 more
wiley   +1 more source

From Gas Phase to Protein Confinement: Characterizing the Conformational Landscape of 1‐Octen‐3‐ol in Bovine Odorant‐Binding Protein

Small Structures, Volume 7, Issue 11, November 2026.
A joint venture of microwave spectroscopy, quantum chemistry, molecular dynamics, and existing crystallographic data, unravels how 1‐octen‐3‐ol reshapes its conformational ensembles across air, water, and the protein environment. Rather than simply preserving gas phase structure, the bovine OBP binding pocket allows 1‐octen‐3‐ol to broadly explore ...
Mifen Chen, Akshay Sajan, Rahma Dahmani, Sanne Abeln, Halima Mouhib   +4 more
wiley   +1 more source

vibe‐qc: An Open‐Source, General‐Purpose Electronic‐Structure Code for Molecules and Solids Developed With Generative AI

Journal of Computational Chemistry, Volume 47, Issue 28, October 30, 2026.
vibe‐qc is an open‐source, general‐purpose electronic‐structure code for molecules and solids, developed almost entirely with agentic AI under expert human direction. Molecular and periodic calculations use a common interface. Independent reference calculations form a reusable validation set.
Michael F. Peintinger
wiley   +1 more source

Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

AIP Advances, 2015
Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the ...
Peter R. Spackman, Amir Karton
doaj   +1 more source

Raman Optical Activity as a Tool to Monitor Polynucleotide Conformation in Solutions

Chemistry – A European Journal, Volume 32, Issue 40, 27 October 2026.
Raman optical activity (ROA) studies of nucleic acids have been hindered by limited computational tools to link the spectra to the structure. The study shows that accurate density functional simulations are possible for model nucleotides, bringing more information about molecular geometry and dynamics in solutions.
Mohammed Siddhique Para Kkadan, Josef Kapitán, Jiří Kessler, Ondřej Zapletal, Valery Andrushchenko, Petr Bouř   +5 more
wiley   +1 more source

Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. I. Structures and Thermal Effects

Molecules, 2019
Molecular complexes between glycolic acid and nitrogen were studied in a low-temperature argon matrix with FTIR spectroscopy, and supported by MP2 and BLYPD3 calculations.
Iwona Kosendiak, Jussi M.E. Ahokas, Justyna Krupa, Jan Lundell, Maria Wierzejewska   +4 more
doaj   +1 more source

19.5 KB mp2 sa

, 2020
Motivasi adalah sebuah dorong untuk membantu orang lain agar terdorong untuk melakukan sesuatu. Motivasi terlahir sejak ada oramg yang membantu untuk kembali membangkitkan hal-hal yang tidak terjalin lagi dengan baik. Orang tua berhak untuk membeikan motivasi kepada anak-anak pemudanya agar aktif dalam persekutuan di gereja karena degan keaktivan di ...
openaire   +2 more sources