- 2020-08-20 22:08:42

由于疫情, 今年的美国理论化学会议ACTC改为VCTC, 线上进行. 线上进行没法面对面展示墙报, 所以改成每个人自行录屏, 上传到网上, 然后在墙报时间开远程会议, 供讨论. 这种做法有可取之处, 但效果我觉得一般.

下面是VCTC2020摘要和墙报集的题目, 供参考:

- Modified MP2 methods for solids
- Simulation of quantum molecular dynamics with analog quantum computers
- Magic Numbers, Quantum Delocalization, and Orientational Disordering in Anionic Hydrogen and Deuterium Clusters
- Putting Photomechanical Switches to Work: An Ab Initio Multiple Spawning Study of Donor Acceptor Stenhouse Adducts
- Cavity Molecular Dynamics Simulations of Liquid Water Under Vibrational Ultrastrong Coupling
- Embedding via the Exact Factorization Approach
- Interfacial free energy of curved surfaces in two dimensions
- Understanding Resonance Fluorescence Emission in the Strong Coupling Regime: A Semiclassical Model for the Non-adiabatic Chemist That Recovers The Mollow Triplet “
- Advances in Large-Scale GPU Accelerated Direct Configuration Interaction
- Modeling the Vibrational Frequency and Coupling for Nucleobases
- Machine learning algorithms for the coupled cluster correlation energy in the uniform electron gas
- The Origins of π-stacking Interactions: A van der Waals Model
- Domain Separation in Density Functional Theory
- Probing Competing Decay Pathways in Malonaldehyde with Transient X-Ray Absorption
- Hole-hole Tamm-Dancoff-approximated density functional theory: a highly efficient electronic structure method incorporating dynamic and static correlation
- Photoinduced Chirality with Circularly Polarized Light
- Chromatin folding with first-principles approaches
- Non-adiabatic quantum dynamics with nuclear electronic orbitals: spectrum, excited state proton transfer and beyond
- Simulating large-scale circuit-based Quantum Computers
- What can the transition structure factor tell us about finite size effects in metals?
- Tensor Product Selected Configuration Interaction: Compact wavefunction for strongly correlated cluster-able systems
- Machine Learning Quantum Tunneling in the Kinetics of Chemical Reactions
- The Rise of Skynet: Ab Initio Wave Function Representations for Machine-Learning Quantum Mechanics
- Sn-VAE: Neural Generation of Permutation-Symmetric Chemical Structures
- The Spin-Flip Bethe-Salpeter Equation approach, and applications to defects and molecules
- Quantum-classical path integral simulation of proton dynamics in a protein channel
- A high-order integral equation-based solver for the time-dependent Schrödinger equation
- Diagnosing Multireference Character with Machine Learning at Low Cost
- Computational design of kesterite solar cells via ion substitution
- The Electronic Structure of Proteins Couples on the Nanometer Scale
- Understanding Unexpected Hydrogen-Bonding Patterns in Proteins with Wavefunction Theory
- An ab initio multiple spawning study of the photodynamical reaction of Donor-acceptor Stenhouse adducts in solvents
- Platform Independence in GPU Accelerated Electronic Structure Calculations
- Nonadiabatic dynamics of the anionic green fluorescent protein chromophore in water
- The molecule is the limit? Lifting Tully models to higher dimensions
- Exciton-Fission in Biological Light-Harvesting: The Consequence of Correlated Nuclear Reorganization
- Mesoscale quantum dynamics with an adaptive hierarchy of pure states
- Using quantum mechanical simulation of ion hydration to predict electrolyte solution properties
- Formation of Methanol-Water and Ethanol-Water Clusters at Different Altitudes of Troposphere: Thermodynamic and Rayleigh Scattering Properties
- Anti-Kasha photochemistry: theoretical investigations
- Nonadiabatic Nanoreactor: Towards the Automated Exploration of Photochemistry
- Deciphering the allosteric process of PtAu1a through integrated computational methods
- First steps in assisting experimental design in the organic synthesis of boyrlnitrenes
- Resolving the Kasha’s Rule Violation in the trans to cis Photoisomerization of Azobenzene
- Predicting Synthesizable Multi-functional Edge Reconstructions in 2D Materials for Fuel Generation and Quantum Information Science Applications
- Simulating large-scale amorphous materials with arbitrary resolution using deep learning
- Multiscale study of dendritic growth phenomenon in alkali-metal batteries
- Investigating Protein-Nucleic Acid Charge Transfer using Molecular Dynamics
- Molecular Disorder at Donor/Acceptor Interface of P3HT/PCBM
- New Tools for Detecting Multireference Character in Transition Metal Chemical Space
- Theoretical Description of the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water
- Reinforcement Learning for Molecular Design Guided by Quantum Chemistry
- Modeling Excited States of Organic Radicals
- Advances in Conical Intersection Optimization Methodologies
- Surface free energy in molecular dynamics and cleaving for molecular crystals
- Simulating Electronically Nonadiabatic Dynamics via the Generalized Quantum Master Equation
- Study of Phonon Transport in Solvated Nanoparticle Arrays
- Interplay of biradicaloid character and singlet/triplet energy splitting for diindenoacenes as revealed by extended multireference calculations
- Perturbed Pair Natural Orbitals for Coupled Cluster Linear Response Theory
- MELD: Using external information to accelerate molecular dynamics based predictions of binding poses and binding affinities.
- Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo
- Mixed Quantum-Classical Methods in Cavity Quantum Electrodynamics
- Hot Electron Cooling in Silicon Nanoclusters via Landau-Zener Non-Adiabatic Molecular Dynamics: Size Dependence and Role of Surface Termination
- A basis-set free approach to the variational quantum eigensolver
- OpenCAP: An open-source application for studying metastable electronic states
- The phenyl radical oxidation reaction network explored using the ab initio nanoreactor
- Combining Weighted Ensemble with Milestoning (WEM) for Rare Event Simulations
- Investigation of copper binding proteins by polarizable AMOEBA MD simulations
- Path Integral Simulation of Finite-Temperature Exciton-Vibration Dynamics in Light Harvesting Bacteriochlorophyll (BChl a) Aggregates
- Optimal control in variational quantum simulation for molecules
- Rigorous Numerically Exact Path Integral Memory Kernels for the Generalized Quantum Master Equation: Classical vs Quantum memory
- Modelling the transport of partially delocalised charges and excitons in organic semiconductors
- Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated Electron
- Path integral molecular dynamics for bosons and fermions: From ultracold atoms to quantum dots
- Further Generalization of the Generalized Wolfsberg-Helmholz Hamiltonian using Machine-Learning Methods
- Examining the Excited State Dynamics of DASA Aggregates
- SSnet - Secondary Structure based End-to-End Learning model for Protein-Ligand Interaction Prediction
- Liquid-Liquid Critical Point in Realistic Models of Water
- Simulation of Redox Potentials in Heme Cofactors in Biomolecules
- The Diabatic Many-Body Expansion: Development and Application to Charge Transfer Reactions
- Machine learning a carbene chemical space with strongly correlated electrons
- Nonadiabatic Dynamics of Photoexcited cis-Stilbene using Ab Initio Multiple Spawning
- Nonadiabatic photodynamics of the retinal protonated Schiff base in channelrhodopsin 2
- Ab initio Full Cell Quantum Embedding for Strongly Correlated Materials
- Elucidating the mechanism of reactive uptake of N2O5 in aqueous aerosol
- Data-driven basis set extrapolation to the Hartree-Fock complete basis set limit using artificial neural networks
- Role of Solvent Density Fluctuations in Coil-to-globule Transition and Cononsolvency
- Structure and Quantum Characters of Short Hydrogen Bonds
- Active, Multi-Objective Search for Organic Energy Storage Materials
- The nitrogen out-of-plane (NOOP) mechanism of imine-based unidirectional light-driven molecular motors studied with ab initio multiple spawning
- Efficient Two-Electron Integral Code Generation for Multi-Node Multi-GPU Architectures
- Exploring the spectroscopy of ionic liquids across length-scales: Dynamical and structural insights from MD simulations
- Why Deep Eutectic Solvents Form: An Analysis of the Glycerol-Choline Chloride Hydrogen Bond Network
- Modelling linear and nonlinear spectroscopy in the condensed phase: A cumulant-based approach
- Optimization Algorithms in Variational Monte Carlo for Doubly Excited States
- Ab Initio Nanoreactors Reveal Reaction Mechanisms of Diarylamine Radical-Trapping Antioxidants
- Carbon-Dioxide Expanded Acetonitrile as an Ion-Transport Medium
- Searching for allosteric pathways in spike proteins to prevent the viral-host interaction in SARS-CoV-2
- Comparing binding energies of CO2 on different transition metal complexes
- Stochastic methods tackling electronic excitations on the nanoscale
- Sampling general distributions with quasi-regular grids: Application to the vibrational spectra calculations
- Ab Initio Interactive Molecular Dynamics: A Hands-On Experience with Quantum Chemistry
- The Simplified Spin-Flip Time-Dependent Density Functional Theory (SF-sTD-DFT) Approach to Treat Very Large Diradicals
- Simulations of Effect of Crystal State Packing on Green Fluorescent Protein Isomerization Mechanism
- Delocalization Effects in Singlet Fission: Comparing Models with Two and Three Interacting Molecules
- Understanding Spectral Effects in Linear Absorption Spectra for Perylene Diimide Monomers and Dimers
- Minimal matrix product states and generalizations of mean-field and geminal wavefunctions
- Learning Retrosynthesis Planning from ab initio data
- Unified Low-Rank Formulation of Coupled-Cluster Theory
- Time Resolved Photo-electron Spectra of cis-Stilbene
- Helix folding pathways from computer simulations
- Insights into the Vibrational Structure and Spectroscopy of H+(H2O)n=3-4 through Diffusion Monte Carlo
- Accessing the Relationship Between Theory and Experiment In Gold Carbonyl Complexes via Charge Displacement Analysis
- Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster Theory
- Photoisomerisation-coupled electron transfer
- On the Correlation between the Accessibility of the 3MC State-Mediated Non-Radiative Decay Path and the Emission Quantum Yield of Cyclometalated Ir(III) Complexes”
- Tunneling in the Vibrational Spectrum of H5+
- Exploring the Role of Coupling in Studies of Protonated Water Clusters
- Testing the reliability of an alternative DFT/PCM protocol to predict the redox potential for PtIV antitumoral prodrugs and its modulation by axial ligands
- Computational study of the kinetics of the Menshutkin reaction using explicit and implicit solvent representations
- Fully Ab Initio Modeling of Energy Transfer Dynamics in Photosystem II
- Markov State Model of the Functionally Active JIP1 Fragment
- At the initial stages of cellulose dissolution: Effect of ionic liquid solvent in the structure of cellulose Iβ crystallite through molecular simulations
- Determination of Excess Thermodynamic Properties of Thiophene in Imidazolium Ionic Liquids
- Bond Strength of Hypervalent C, N, O and F A Theoretical Study Based on Vibrational Spectroscopy
- Head-to-tail cyclized peptides: Backbone rigidification, dynamic slowdown, and ability to mimic hot loops
- Computational Study of the Complexes between Graphene and P-Core-Modified Porphyrin
- In depth MD and QM/MM characterization of the reduction mechanism of hydroperoxides by human peroxiredoxin 6 (hPrdx6)
- Anion Recognition by Neutral and Cationic Iodotriazole Halogen Bonding Scaffolds
- autoDIAS: a python tool for an automated distortion/interaction activation strain analysis
- Engineering Quantum States in Layered Materials: A Multiscale Modeling and Machine Learning Approach
- Three-Carbon Products in Artificial Photosynthesis: A Computational Insight
- An Extension to Guided Diffusion Monte Carlo to Study Molecular Vibrations in Pathological Systems
- Nonadiabatic Dynamics Simulations of the Dark-State/Bright-State Internal Conversion in Photoexcited
- Computational Investigations in Organocatalysis: Mechanisms and Selectivity
- Investigation of Isotopic Substitution on the Water Hexamer Prism Structure
- Efficient and accurate DFTB calculations
- Theoretical Analysis of Tetracene Excimer Formation
- On the Origin of the Shift Between Vertical Excitation and Band Maximum in Molecular Photoabsorption
- Machine learning quantum reaction rate constants
- Photochemistry of New Nature-inspired Cinnamate-based Sunscreens
- Characterization of zeolite precursor nucleus
- Adaptive Steered Molecular Dynamics (ASMD) of Biomolecules
- Natural Energy Decomposition Analysis for Weak Hydrogen Bonded Dimers
- Characterization of APOBEC3H substrate binding orientation/selectivity and effect of a lung–cancer associated mutation and rescue mutation
- Cheap and reliable optimization of excited state orbitals with the Square Gradient Minimization (SGM) approach
- Modeling Cation Dependence of Gas Adsorption in Zeolites
- Minimally Empirical Double-Hybrid Functionals Trained Against the GMTKN55 Database
- Using π-Scaffold to Tune Doubly Excitation and Control Internal Conversion
- Chemical Bonding Models - and some Applications
- A theoretical study of gold nanoparticles in the NU-1000 metal organic framework: Structures and O2 activation
- Ab initio Molecular Dynamics of Water at Electrode Interfaces Under Applied Voltage Biases
- AsLOV2 Allostery: Conversion of dark to light state mediated by the N-terminal hydrogen network
- Exploration of Coupled-Cluster Green\047s Function in Self-Energy Embedding Theory