June 17 (Mon)
13:50

Opening address
Chairperson: Josef Noga

14:00

OI-01 Seiichiro Ten-no“Projective Transcorrelation Theory”

14:25

OI-02 Zsuzsanna Mihalka“Geminal-based wavefunctions with explicitly correlated correction”

14:50

OI-03 Hiroyuki Nakashima“Recent highly accurate calculations of small atoms and molecules by solving
the Schrödinger equations with the free complement theory”

15:10

Coffee break
Chairperson: Yuki Kurashige

15:30

OI-04 Jan Brandejs“Generating coupled cluster code for modern distributed memory tensorsoftware”

15:55

OI-05 Masaaki Saitow“An accurate, reduced-scaling wave function theory for excited states”

16:20

OI-06 Libor Veis
“Variational quantum eigensolver boosted by the adiabatic connection”

16:45

OI-07 Wataru Mizukami“Developing Methods to Bridge the Gap Between Quantum Computers andClassical Computers in Electronic Structure Calculations”

17:05

OI-08 Yuta Mizuno“Quantum Computing for Complex Chemical Systems Analysis”

18:30

Welcome Reception

June 18 (Tue)Chairperson: Hiromi Nakai
9:00

OII-01 Petr Bouř“Raman optical activity in and out of resonance: Interpretation throughcomputational chemistry”

9:25

OII-02 Tokuei Sako
“Symplectic integrator approach to temporal-mode selective light-matterinteraction”

9:50

OII-03 Michal Repisky“Modern Exact Two-Component Hamiltonians for Relativistic Quantum
Chemistry and Physics: Two-Electron Picture Change Corrections Made Simple”

10:15

OII-04 Stanislav Komorovský
“Relativistic theory of pNMR and EPR”

10:40

Coffee break
Chairperson: Jiří Pittner

11:00

OII-05 Lukas Konecny“Relativistic linear response quantum electrodynamical density functionaltheory”

11:25

OII-06 Tsuyoshi Kato
“Density functionalization of Kohn-Sham potential”

11:45

OII-07 Takao Tsuneda“Reactive intramolecular electrostatic force:Bridging electronic and potential
energy frameworks”

12:05

OII-08 Hiromi Nakai“Recent Advances in Divide-and-Conque Non-local Excited-State Calculation
Method using Dynamical Polarizability”

12:25Lunch break

13:30

Poster Session I
Chairperson: Hirofumi Sato

15:00

OII-09 Miroslav Medveď
“Computational Insights into Molecular Photochromism of Iminothioindoxyls”

15:25

OII-10 Nissrin Alharzali“Unravelling the atmospheric degradation of pesticides using computational
chemistry tools”

15:50

OII-11 Azusa Muraoka“Charge Separation Process in BTAx Nonfullerene Organic Solar Cells”

16:10

Coffee break
Chairperson: Jan Řezáč

16:30

OII-12 Yasuteru Shigeta“Theoretical Analysis on Formation Process and Stability of 3D Domain
Swapping Proteins”

16:50

OII-13 Jiří Kessler“Vibrational optical activity modelling of biomolecular systems”

17:15

OII-14 Seiji Komeda“Interactions of in vivo anticancer-active dinuclear platinum(II) complexes withbiomolecules”

17:40

OII-15 Jaroslav Burda“The Description of the Reactions in Solutions with Constant pH; Ab initio/DFTapproach”

June 19 (Wed)Chairperson: Jaroslav Burda
9:00

OIII-01Jiří Pittner“Molecular dynamics with non-adiabatic and spin-orbit effects: theory, application,and machine learning”
9:25

OIII-02

Yuki Kurashige“Spin Transitions and Relaxations in Non-adiabatic processes”
9:45

OIII-03

Toshiyuki Takayanagi“Theoretical studies on positron binding in molecules”
10:05

OIII-04 Tetsuya Taketsugu“Exploring Chemical Reaction Mechanisms and Dynamics with Quantum ChemicalTools: The Reaction Space Projector and Natural Reaction Orbital Methods”

10:25

Coffee break
Chairperson: Tomáš Bučko

10:45

OIII-05

Jan Řezáč“Happy marriage of semiempirical quantum chemistry and machine learning”
11:10

OIII-06 Hajime Torii“Elucidating the Characteristics of Halogen Bonding through Analyses of ElectronDensities”

11:35

OIII-07 Hirofumi Sato
“Molecules in condensed systems: a chemical reaction and interactions withelectromagnetic fields”
Chairperson: Jun-ya Hasegawa

11:55

OIII-08

Jan Hrušák“Bridging Continents: Exploring the Global Landscape of Research Infrastructures(RIs) and Collaborative Opportunities”

12:20Lunch break

13:30

Poster Session II

Chairperson: Jun-ya Hasegawa
15:00

OIII-09

Satoshi Maeda“Ab Initio Exploration of the Pathways of Chemical Reactions”
Chairperson: Zdeněk Havlas
15:25

OIII-10

Yasuhiro Kobori“Photoinduced spin entanglement and decoherence in triplet pairs”
15:50

OIII-11 Hiroyuki Tamura“Combined Electronic Structure and Quantum Dynamical Analysis of Charge andExciton Dynamics in Molecular Assemblies”

16:15

OIII-12 Alexandr Zaykov“Quo Vadis, Singlet Fission?”

18:30

BanquetJune 20(Thu)Chairperson: Shigeyoshi Sakaki
9:00

OIV-01 Michal Straka“Hydrogen bonds to M(I) coinage metals. Experiment and theory”

9:25

OIV-02 Agnieszka Stanczak“Unraveling tyrosinase reaction mechanism: interplay between experiment andtheory”

9:50

OIV-03 Miho Hatanaka“A descriptor database for metal-phosphorus complexes to evaluate the catalytic
abilities using machine learning”

10:10

OIV-04

Yasutaka Kitagawa“Theoretical Study on Redox Potential Control of Iron-Sulfur Cluster by HydrogenBonds”
10:30

Coffee break
Chairperson: Masahiro Ehara

10:50

OIV-05 Jiří Brabec“Electronic structure of the highly-entangled polyradical nanographene withcoexisting strong correlation and topological frustration”

11:15

OIV-06

Ivan Stich“Quantum Monte Carlo study of straintronic response of 2D materials: monolayer
phosphorene and MoS2”
11:40

OIV-07

Tomomi Shimazaki“Theoretical Study of Dielectric-Dependent Density Functional Theory andMolecular Passivation Effect on Lead-Free Tin Perovskite Surface Defects“
12:00

OIV-08

Takahito Nakajima“Our Recent Research Progress on Materials Simulations and Informatics”

12:20Lunch break
Chairperson: Ivan Stich

13:30

OIV-09Tomáš Bučko“Efficient calculation of fully anharmonic activation free energies at multiple
electronic structure levels”
13:55

OIV-10 Ryosuke Jinnouchi“First-principles

electrochemistry:machinelearning-aided

freeenergy

computations”
14:20

OIV-11

Ayako Nakata“Large-scale DFT calculations on size- and site-dependences of electronic
structures in metallic nanoparticle catalysts”
14:40

OIV-12 Mitsutaka Okumura“Theoretical Study on TiOOH Production over Au/TiO2 Catalyst”

15:00

OIV-13 Masahiro Ehara“Electronic Structures and Photophysical Properties of Metal Nanoclusters”

15:20

Closing remark

June 18 (Tue) Poster Session I
PI-01

Kaho Nakatani

PI-02

Hiroshi Nakatsuji

PI-03

Kazuma Uemura

PI-04

Stanislav Kedzuch

Spin symmetry in the group function theory
Bird’s-eye view of the Free Complement Theory for solving
the Schrödinger equation
Local N-electron valence state perturbation theory using pairnatural orbitals based on localized virtual molecular orbitals
Extending coupled cluster theories with static correlation
Acceleration of local unitary transformation in two-PI-05

Chinami Takashima

component relativistic calculation based on element-basedalgorithm and parallel implementation
Theoretical study on singlet fission process in one-PI-06

Hajime Miyamoto

dimensional aggregate systems considering positiondependent intermolecular electronic couplings

PI-07

Manaya Kawasaki

PI-08

Hiroto Komuro

PI-09

Vladimir Malkin

PI-10

Kenichiro Saita

PI-11

Debora Misenkova

PI-12

Katsuki Miyokawa

PI-13

Monika Gešvandtnerová

PI-14

Ryuto Kambara

Theoretical Study on Electronic Excited States of a Gallylene
Baring a Phenalenyl-Based Ligand
Exploration of photochemical reaction paths in Nsalicylideneaniline crystal
Transmission of spin-polarization by π-orbitals
A theoretical study on the conrotatory and disrotatory ringopening pathways of 1,3-cyclohexadiene
Relativistic theory of the EPR g-tensor
Ab initio study of electron spin-lattice relaxation of triplet
oligoacenes
Isobutanol to linear butenes conversion: importance ofdynamic effects addressed by AIMD
AIMD study on nonadiabatic dissociation processes ofOCS2+
Integrating Quantum Chemical Calculations and Molecular

PI-15

Yukun Bai

Dynamics Simulations for the Crosslinking Process ofCyanate Resin

PI-16

Ryo Okabe

Elucidation of dissolution state and excited state of afluorescent probe in a lipid bilayer
Near-Infrared-Induced Conversion from Polyhydroxy

PI-17

Manabu Kanno

Fullerenes to Graphene Flakes as a Seed for Carbon
Nanotubes

PI-18

Sheng-Han Yang

PI-19

Masami Lintuluoto

PI-20

Cancelled

PI-21

Ren Yamada

Constructing extensive quantum chemistry calculated
interaction energy dataset for machine learning potential
Calcium oxalate flocculation under peptide andphosphorylated peptide
Extension of the virtual ligand method to arsenic ligands
Theoretical analysis of electron self-exchange reactions of

PI-22

Akihiro Mutsuji

transition metal complexes by an energy decomposition andextrapolation scheme and potential-crossing optimization

PI-23

Noriyuki Takai

PI-24

Shinichi Suda

PI-25

Wieslaw Nowak

PI-26

Mai Fujiwara

Quantitative electronic theory analysis of Suzuki-Miyaura
cross-coupling reaction
Development of Virtual Ligands for 1,2Bis(diphenylphosphino)ethane and Its Derivatives
New insights in insect sodium channels functioning from atheoretical perspective
Effect of N-glycosylation and metal ions on catalytic activity
and substrate specificity of serine protease Neuropsin (KLK8)

PI-27

Nina Buckova

PI-28

Kanami Sugiyama

PI-29

Gen Ogawa

PI-30

Katarína Skladanová

PI-31

Jewel Hossen

PI-32

AndreyPI-33

Naoka Amamizu

PI-34

William DawsonPI-35

Aditya Wibawa Sakti

LyalinAnalysis of interactions determining the intricate propertiesof water
Analytical optimization method for molecular orientation
using distance geometry
Ab initio DC-PBC method: Development of computational
chemistry platform for amorphous materials
Adsorption of benzene on graphene explored using ab initio
molecular dynamics and machine learning force fields
Theoretical study of anodic chlorine evolution reaction on
carbon nanomaterial-supported Pt-complex catalyst
Two-dimensional layers of boron: on the metal and with themetal
Difference in Spin Structure of Metal-Organic Frameworksbetween Cluster Model and Periodic System
Complexity Reduction in Density Functional Theory: Locality
in Space Energy
Effects of Solvent and Ion Interactions to the Polysulfide
Diffusion in Li-S Battery Electrolyte Models

PI-36

Shogo Morisaki

PI-37

Masatsugu Nishida

PI-38

Mai OtakePI-39

Shoya Kondo

The development of the reactive force field fitting program“reaxfit” and its application to Co surface reaction systems
DC-xTB-MD: A general-purpose, enormously large-scalequantum chemical calculation method
Theoretical Study on Defects in Sn/Ge Double Perovskite
Solar Cells Using First-Principles Calculations
Global search for molecular crystal structures under highpressure by interfacing AFIR and GAFF

June 19 (Wed) Poster Session IIPII-01

Yusaku Kurokawa

Highly accurate analytical solution of the Schrödinger
equation of He atom: New trial
Development of Multireference perturbation theory

PII-02

Yutaro Otani

based on the doubly-occupied CI wavefunction: A
DOCI-Fock operator formalism
Enhancing Quantum Computations with the Synergy ofPII-03

Viktor Khinevich

Auxiliary Field Quantum Monte-Carlo andComputational Basis Tomography

PII-04

Rei Oshima

PII-05Alexandr Zaykov

PII-06

Tetsuri Takami

Development of SCF convergence method combining
Givens rotation and error back propagation method
Point of Discussion: SPARC and Singlet Fission
Theoretical Study on Vibronic Structures of Carbon
Cluster Anions C6- and C6HComparison of Calculated and Observed Raman

PII-07

Tohru Taniguchi

Optical Activity Spectra of Deuterated Glucoses inWater
Theoretical study on electronic structures andPII-08

Kaichi Shimada

properties of open-shell molecular systems involving
azulene units

PII-09Mitsuhiro NishidaPII-10Olga Malkin

PII-11

Haruka Araragi

PII-12Pei Zhao

Theoretical study on the impact of heteroatom
substitution on single-molecule electrical conductivity
Distinguishing “Through-Space” from “Through-Bonds”
Contribution in Indirect Nuclear Spin-Spin Coupling
Electronic structure calculations for NTz-based
acceptor molecules non-fullerene organic solar cells
Theoretical Insights into Photoluminescence ofFunctionalized Carbon Nanotubes
Machine learning potential via matrix productPII-13

Kentaro Hino

representation: Friendly multiplication with many-body
wavefunction
Real-time time-dependent density functional theory

PII-14

Takafumi Shiraogawa(RT-TDDFT) simulations of quantum systems
interacting with orbital angular momentum (OAM) lightPII-15

Sitorabonu Musoeva

PII-16

Hiroki Uratani

PII-17

Takuro Tsutsumi

PII-18Yi-Ta Lin

Impact of DFT Functionals for Trajеctory Surfacе
Hopping: Thе Casе of Thyminе Photorеlaxation
Non-adiabatic molecular dynamics method using
electronic configurations as many-electron basis set
Elucidations of Dynamical Reaction Processes basedon Reaction Space Projector (ReSPer)
The application of Deep Potential Molecular Dynamics
for methane
Potential energy estimation by Gaussian processPII-19

Takumi Koshiba

regression for acceleration of the structure-based
Gaussian expansion processes

PII-20Florian Lemken

PII-21

Junki Sugimura

PII-22Ken Hirose

Theoretical Study on Catalytic CO2 Reduction with
Heptacoordinated Polypyridine Complexes
Theoretical Study on CO2 Fixation Catalyzed by
Polyoxometalate
Development of Virtual Lewis Acid for in silico Designof Lewis Acid Catalyst
Computational Substrate Design to Achieve a Potential

PII-23

Yamato Ueno

Side Reaction within the Reaction Path Network andExperimental Demonstration: Aryl Carboxylation ofAlkenes

PII-24

Sara Suzuki

Reaction enhancement by microscopic solvation: Z(allyloxycarbonyl)methyl radical cyclization reaction
Natural reaction orbital (NRO) analysis for

PII-25

Tatsuhiro Nakanishi

understanding reaction path bifurcation fromelectronic theory perspective

PII-26

Ryusei Morimoto

Theoretical investigation of the mechanism for NH3SCR over Cu-CHA
Reaction Development Utilizing Crossing Point SearchPII-27

Wataru Kanna

for Single Electron Transfer Steps in Catalytic Olefin
Aminocarboxylation with CO2
Theoretical study on the effect of surrounding

PII-28

Kazuki Honjo

environment on electronic states around reactionactive center of nitrogenase

Fully anharmonic finite temperature thermodynamic
PII-29Dávid Vrška

calculations at the CCSD(T) and many DFT levels ofthe gas-phase dimerization of formic acid
Theoretical Study on Electronic Structures andPII-30

Ryohei Kishi

Response Properties of π-Stacked Multimers ofAntiaromatic Molecules

PII-31

Airi Kawasaki

Warning! The negative divergence of the stress tensor
isn't always the Ehrenfest Force
Analysis of electronic structures of antiaromatic

PII-32

Ryota Sugimori

molecular π-dimers based on the multi-reference
perturbation theory calculations using the diabatic
basis representations

PII-33

PII-34David Samuel Rivera
Rocabado
Yasutaka Hamada

Introducing the Electronic Structure Decomposition
Approach for CO Adsorption and Activation on Ru/αAl2O3(0001)
A DFT study of propylene epoxidation on Ti-containing
material supported Au cayalysts.
Mapping between amorphous and crystal structures

PII-35Masato Kobayashi

based on metastable crystal structure database andpersistent homology
Accelerating High-Entropy Alloy Catalysts Screening

PII-36

Tomoya Shiota

using Monometallic Data and Descriptors from Neural
Network PotentialsTheoretical investigation of the alkali metal poisoning

PII-37

Kai Oshiro

tolerance mechanism of CeO2 containing Fe andH2SO4 additives

PII-38Chinami Okamura

Theoretical studies on the reaction mechanism of Limediated ammonia synthesis
Is the Oscillator Strength Computed by Spin-Flip Long-PII-39

Ram Kinkar Roy

Range-Corrected TDDFT (SF-LC-TDDFT) Method a
Reliable Parameter to Investigate Fluorescence
Quenching?