2020美国理论化学会议摘要

• 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:

1. Modified MP2 methods for solids
2. Simulation of quantum molecular dynamics with analog quantum computers
3. Magic Numbers, Quantum Delocalization, and Orientational Disordering in Anionic Hydrogen and Deuterium Clusters
4. Putting Photomechanical Switches to Work: An Ab Initio Multiple Spawning Study of Donor Acceptor Stenhouse Adducts
5. Cavity Molecular Dynamics Simulations of Liquid Water Under Vibrational Ultrastrong Coupling
6. Embedding via the Exact Factorization Approach
7. Interfacial free energy of curved surfaces in two dimensions
8. Understanding Resonance Fluorescence Emission in the Strong Coupling Regime: A Semiclassical Model for the Non-adiabatic Chemist That Recovers The Mollow Triplet “
9. Advances in Large-Scale GPU Accelerated Direct Configuration Interaction
10. Modeling the Vibrational Frequency and Coupling for Nucleobases
11. Machine learning algorithms for the coupled cluster correlation energy in the uniform electron gas
12. The Origins of π-stacking Interactions: A van der Waals Model
13. Domain Separation in Density Functional Theory
14. Probing Competing Decay Pathways in Malonaldehyde with Transient X-Ray Absorption
15. Hole-hole Tamm-Dancoff-approximated density functional theory: a highly efficient electronic structure method incorporating dynamic and static correlation
16. Photoinduced Chirality with Circularly Polarized Light
17. Chromatin folding with first-principles approaches
18. Non-adiabatic quantum dynamics with nuclear electronic orbitals: spectrum, excited state proton transfer and beyond
19. Simulating large-scale circuit-based Quantum Computers
20. What can the transition structure factor tell us about finite size effects in metals?
21. Tensor Product Selected Configuration Interaction: Compact wavefunction for strongly correlated cluster-able systems
22. Machine Learning Quantum Tunneling in the Kinetics of Chemical Reactions
23. The Rise of Skynet: Ab Initio Wave Function Representations for Machine-Learning Quantum Mechanics
24. Sn-VAE: Neural Generation of Permutation-Symmetric Chemical Structures
25. The Spin-Flip Bethe-Salpeter Equation approach, and applications to defects and molecules
26. Quantum-classical path integral simulation of proton dynamics in a protein channel
27. A high-order integral equation-based solver for the time-dependent Schrödinger equation
28. Diagnosing Multireference Character with Machine Learning at Low Cost
29. Computational design of kesterite solar cells via ion substitution
30. The Electronic Structure of Proteins Couples on the Nanometer Scale
31. Understanding Unexpected Hydrogen-Bonding Patterns in Proteins with Wavefunction Theory
32. An ab initio multiple spawning study of the photodynamical reaction of Donor-acceptor Stenhouse adducts in solvents
33. Platform Independence in GPU Accelerated Electronic Structure Calculations
34. Nonadiabatic dynamics of the anionic green fluorescent protein chromophore in water
35. The molecule is the limit? Lifting Tully models to higher dimensions
36. Exciton-Fission in Biological Light-Harvesting: The Consequence of Correlated Nuclear Reorganization
37. Mesoscale quantum dynamics with an adaptive hierarchy of pure states
38. Using quantum mechanical simulation of ion hydration to predict electrolyte solution properties
39. Formation of Methanol-Water and Ethanol-Water Clusters at Different Altitudes of Troposphere: Thermodynamic and Rayleigh Scattering Properties
40. Anti-Kasha photochemistry: theoretical investigations
41. Nonadiabatic Nanoreactor: Towards the Automated Exploration of Photochemistry
42. Deciphering the allosteric process of PtAu1a through integrated computational methods
43. First steps in assisting experimental design in the organic synthesis of boyrlnitrenes
44. Resolving the Kasha’s Rule Violation in the trans to cis Photoisomerization of Azobenzene
45. Predicting Synthesizable Multi-functional Edge Reconstructions in 2D Materials for Fuel Generation and Quantum Information Science Applications
46. Simulating large-scale amorphous materials with arbitrary resolution using deep learning
47. Multiscale study of dendritic growth phenomenon in alkali-metal batteries
48. Investigating Protein-Nucleic Acid Charge Transfer using Molecular Dynamics
49. Molecular Disorder at Donor/Acceptor Interface of P3HT/PCBM
50. New Tools for Detecting Multireference Character in Transition Metal Chemical Space
51. Theoretical Description of the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water
52. Reinforcement Learning for Molecular Design Guided by Quantum Chemistry
53. Modeling Excited States of Organic Radicals
54. Advances in Conical Intersection Optimization Methodologies
55. Surface free energy in molecular dynamics and cleaving for molecular crystals
56. Simulating Electronically Nonadiabatic Dynamics via the Generalized Quantum Master Equation
57. Study of Phonon Transport in Solvated Nanoparticle Arrays
58. Interplay of biradicaloid character and singlet/triplet energy splitting for diindenoacenes as revealed by extended multireference calculations
59. Perturbed Pair Natural Orbitals for Coupled Cluster Linear Response Theory
60. MELD: Using external information to accelerate molecular dynamics based predictions of binding poses and binding affinities.
61. Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo
62. Mixed Quantum-Classical Methods in Cavity Quantum Electrodynamics
63. Hot Electron Cooling in Silicon Nanoclusters via Landau-Zener Non-Adiabatic Molecular Dynamics: Size Dependence and Role of Surface Termination
64. A basis-set free approach to the variational quantum eigensolver
65. OpenCAP: An open-source application for studying metastable electronic states
66. The phenyl radical oxidation reaction network explored using the ab initio nanoreactor
67. Combining Weighted Ensemble with Milestoning (WEM) for Rare Event Simulations
68. Investigation of copper binding proteins by polarizable AMOEBA MD simulations
69. Path Integral Simulation of Finite-Temperature Exciton-Vibration Dynamics in Light Harvesting Bacteriochlorophyll (BChl a) Aggregates
70. Optimal control in variational quantum simulation for molecules
71. Rigorous Numerically Exact Path Integral Memory Kernels for the Generalized Quantum Master Equation: Classical vs Quantum memory
72. Modelling the transport of partially delocalised charges and excitons in organic semiconductors
73. Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated Electron
74. Path integral molecular dynamics for bosons and fermions: From ultracold atoms to quantum dots
75. Further Generalization of the Generalized Wolfsberg-Helmholz Hamiltonian using Machine-Learning Methods
76. Examining the Excited State Dynamics of DASA Aggregates
77. SSnet - Secondary Structure based End-to-End Learning model for Protein-Ligand Interaction Prediction
78. Liquid-Liquid Critical Point in Realistic Models of Water
79. Simulation of Redox Potentials in Heme Cofactors in Biomolecules
80. The Diabatic Many-Body Expansion: Development and Application to Charge Transfer Reactions
81. Machine learning a carbene chemical space with strongly correlated electrons
82. Nonadiabatic Dynamics of Photoexcited cis-Stilbene using Ab Initio Multiple Spawning
83. Nonadiabatic photodynamics of the retinal protonated Schiff base in channelrhodopsin 2
84. Ab initio Full Cell Quantum Embedding for Strongly Correlated Materials
85. Elucidating the mechanism of reactive uptake of N2O5 in aqueous aerosol
86. Data-driven basis set extrapolation to the Hartree-Fock complete basis set limit using artificial neural networks
87. Role of Solvent Density Fluctuations in Coil-to-globule Transition and Cononsolvency
88. Structure and Quantum Characters of Short Hydrogen Bonds
89. Active, Multi-Objective Search for Organic Energy Storage Materials
90. The nitrogen out-of-plane (NOOP) mechanism of imine-based unidirectional light-driven molecular motors studied with ab initio multiple spawning
91. Efficient Two-Electron Integral Code Generation for Multi-Node Multi-GPU Architectures
92. Exploring the spectroscopy of ionic liquids across length-scales: Dynamical and structural insights from MD simulations
93. Why Deep Eutectic Solvents Form: An Analysis of the Glycerol-Choline Chloride Hydrogen Bond Network
94. Modelling linear and nonlinear spectroscopy in the condensed phase: A cumulant-based approach
95. Optimization Algorithms in Variational Monte Carlo for Doubly Excited States
96. Ab Initio Nanoreactors Reveal Reaction Mechanisms of Diarylamine Radical-Trapping Antioxidants
97. Carbon-Dioxide Expanded Acetonitrile as an Ion-Transport Medium
98. Searching for allosteric pathways in spike proteins to prevent the viral-host interaction in SARS-CoV-2
99. Comparing binding energies of CO2 on different transition metal complexes
100. Stochastic methods tackling electronic excitations on the nanoscale
101. Sampling general distributions with quasi-regular grids: Application to the vibrational spectra calculations
102. Ab Initio Interactive Molecular Dynamics: A Hands-On Experience with Quantum Chemistry
103. The Simplified Spin-Flip Time-Dependent Density Functional Theory (SF-sTD-DFT) Approach to Treat Very Large Diradicals
104. Simulations of Effect of Crystal State Packing on Green Fluorescent Protein Isomerization Mechanism
105. Delocalization Effects in Singlet Fission: Comparing Models with Two and Three Interacting Molecules
106. Understanding Spectral Effects in Linear Absorption Spectra for Perylene Diimide Monomers and Dimers
107. Minimal matrix product states and generalizations of mean-field and geminal wavefunctions
108. Learning Retrosynthesis Planning from ab initio data
109. Unified Low-Rank Formulation of Coupled-Cluster Theory
110. Time Resolved Photo-electron Spectra of cis-Stilbene
111. Helix folding pathways from computer simulations
112. Insights into the Vibrational Structure and Spectroscopy of H+(H2O)n=3-4 through Diffusion Monte Carlo
113. Accessing the Relationship Between Theory and Experiment In Gold Carbonyl Complexes via Charge Displacement Analysis
114. Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster Theory
115. Photoisomerisation-coupled electron transfer
116. 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”
117. Tunneling in the Vibrational Spectrum of H5+
118. Exploring the Role of Coupling in Studies of Protonated Water Clusters
119. Testing the reliability of an alternative DFT/PCM protocol to predict the redox potential for PtIV antitumoral prodrugs and its modulation by axial ligands
120. Computational study of the kinetics of the Menshutkin reaction using explicit and implicit solvent representations
121. Fully Ab Initio Modeling of Energy Transfer Dynamics in Photosystem II
122. Markov State Model of the Functionally Active JIP1 Fragment
123. At the initial stages of cellulose dissolution: Effect of ionic liquid solvent in the structure of cellulose Iβ crystallite through molecular simulations
124. Determination of Excess Thermodynamic Properties of Thiophene in Imidazolium Ionic Liquids
125. Bond Strength of Hypervalent C, N, O and F A Theoretical Study Based on Vibrational Spectroscopy
126. Head-to-tail cyclized peptides: Backbone rigidification, dynamic slowdown, and ability to mimic hot loops
127. Computational Study of the Complexes between Graphene and P-Core-Modified Porphyrin
128. In depth MD and QM/MM characterization of the reduction mechanism of hydroperoxides by human peroxiredoxin 6 (hPrdx6)
129. Anion Recognition by Neutral and Cationic Iodotriazole Halogen Bonding Scaffolds
130. autoDIAS: a python tool for an automated distortion/interaction activation strain analysis
131. Engineering Quantum States in Layered Materials: A Multiscale Modeling and Machine Learning Approach
132. Three-Carbon Products in Artificial Photosynthesis: A Computational Insight
133. An Extension to Guided Diffusion Monte Carlo to Study Molecular Vibrations in Pathological Systems
134. Nonadiabatic Dynamics Simulations of the Dark-State/Bright-State Internal Conversion in Photoexcited
135. Computational Investigations in Organocatalysis: Mechanisms and Selectivity
136. Investigation of Isotopic Substitution on the Water Hexamer Prism Structure
137. Efficient and accurate DFTB calculations
138. Theoretical Analysis of Tetracene Excimer Formation
139. On the Origin of the Shift Between Vertical Excitation and Band Maximum in Molecular Photoabsorption
140. Machine learning quantum reaction rate constants
141. Photochemistry of New Nature-inspired Cinnamate-based Sunscreens
142. Characterization of zeolite precursor nucleus
143. Adaptive Steered Molecular Dynamics (ASMD) of Biomolecules
144. Natural Energy Decomposition Analysis for Weak Hydrogen Bonded Dimers
145. Characterization of APOBEC3H substrate binding orientation/selectivity and effect of a lung–cancer associated mutation and rescue mutation
146. Cheap and reliable optimization of excited state orbitals with the Square Gradient Minimization (SGM) approach
147. Modeling Cation Dependence of Gas Adsorption in Zeolites
148. Minimally Empirical Double-Hybrid Functionals Trained Against the GMTKN55 Database
149. Using π-Scaffold to Tune Doubly Excitation and Control Internal Conversion
150. Chemical Bonding Models - and some Applications
151. A theoretical study of gold nanoparticles in the NU-1000 metal organic framework: Structures and O2 activation
152. Ab initio Molecular Dynamics of Water at Electrode Interfaces Under Applied Voltage Biases
153. AsLOV2 Allostery: Conversion of dark to light state mediated by the N-terminal hydrogen network
154. Exploration of Coupled-Cluster Green\047s Function in Self-Energy Embedding Theory