output
19942026
most citedParallel Tempering Algorithm for Conformational Studies of Biological Molecules

1k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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Showing 2026Show all

9 papers · 1 filter

cond-mat.mtrl-sci2026

Direct observation of a spin-polarized surface Dirac gap in the antiferromagnetic topological insulator NdBi

Yuto Fukushima, Hiroyuki S. Suzuki, Masayuki Ochi +15

A gapped Dirac cone in antiferromagnetic topological insulators (AFM-TIs) is essential for realizing the quantized anomalous Hall effect, yet its intrinsic magnitude remains contro…

cond-mat.mtrl-sci2026

Direct observation of the electronic structure of even-layer puckered SnTe monolayer films on graphene

Satoru Ichinokura, Shunsuke Tsuda, Kiyohisa Tanaka +1

We report a direct observation of the electronic structure of monolayer SnTe on graphene by angle-resolved photoemission spectroscopy. By combining low-energy electron diffraction,…

cond-mat.other2026★ 1 cited

Microscopic Theory of Chiral-Phonon-Induced Orbital Selectivity in Helical Crystals

Tomomi Tateishi, Akihito Kato, Alexander S. Ovchinnikov +1

We present a microscopic theory of chirality-induced orbital selectivity (CIOS) in helical crystals, in which truly chiral phonons selectively transfer angular momentum to electron…

physics.chem-ph2026★ 1 cited

Analytical Nuclear Gradients for State-Averaged Configuration Interaction Singles Variants: Application to Conical Intersections

Takashi Tsuchimochi

We derive analytical nuclear gradients for state-averaged orbital-optimized configuration interaction singles (SACIS) and its spin-projected extension (SAECIS), enabling efficient…

physics.chem-ph2026

Deep learning of committor and explainable artificial intelligence analysis for identifying reaction coordinates

Toshifumi Mori, Kei-ichi Okazaki, Kang Kim +1

In complex molecular systems, the reaction coordinate (RC) that characterizes transition pathways is essential to understand underlying molecular mechanisms. This review surveys a…

cond-mat.mtrl-sci2026

Chiral phonons in sixfold chiral CrSi: Raman spectroscopy and first-principles calculations

Gakuto Kusuno, Shingo Kisanuki, Yusuke Kousaka +2

Chiral phonons have been identified in several chiral crystals, primarily in those with trigonal symmetry and threefold screw axes. In this study, chiral phonons in CrSi, a chi…

physics.optics2026

Transient Pauli blocking in a InN film as a mechanism for broadband ultrafast optical switching

Junjun Jia, Minseok Kim, Yuzo Shigesato +5

The transient Pauli blocking effect offers a promising route for achieving ultrafast optical switching in semiconductors, enabling a rapid switching from an initially opaque state…

cond-mat.mtrl-sci2026★ 10 cited

Comprehensive Molecular-level Understanding of MgO Hydration through Computational Chemistry

Taichi Inagaki, Miho Hatanaka

The hydration of magnesium oxide (MgO) to magnesium hydroxide (Mg(OH)) is a fundamental solid-surface chemical reaction with significant implications for materials science. Yet…

physics.chem-ph2026★ 1 cited

Leveraging configuration interaction singles for qualitative descriptions of ground and excited states: state-averaging, linear-response, and spin-projection

Takashi Tsuchimochi, Benjamin Mokhtar

While configuration interaction singles (CIS) provides a computationally efficient description of excited states, it systematically overestimates excitation energies and performs p…