Virtual Winter School on Computational Chemistry - Resources

Virtual Winter School on Computational Chemistry

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science disciplinary identifications

2024

Ab initio multiple spawning

Absorption

Accuracy

acidity constants

algorithms

Antioxidant

aromaticity

Attochemistry

Attoscience

Benchmark

Benchmarking

BigDFT

biomolecular structure

Born-Oppenheimer approximation

boron nitride

Broken-Symmetry

Carbon self-assembly

CASPT2

CASSCF

Catalysis

certified DNA reference materials

Charge transfer

chemical bond theory

chemical bonding

chemical discovery

Chemical kinetics

Chemical Space

cheminformatics

collective variables

compound design

Computational chemistry

conceptual metaphor

Configuration interaction

conformational change

Conformations

conical intersection

Core Theory

covalent binding

covalent docking

Data Analysis

Density Functional Theory

density matrix

Density Matrix Renormalisation Group

Density-functional tight-binding

Descriptor-Led Prediction

DFT

DFT functionals accuracy

DFTB

Difficulty

Distributed Memory and Communication

Docking

Donor-Acceptor copolymer

DORA principles

drawing

drug design

Dynamics

electrochemistry

Electron Correlation

electron delocalization

Electron Density

Electron Dynamics

Electron transport

Electron withdrawing group

electronic structure properties/concepts

Electronic Structure Theory

electrostatic catalysis

embedding theory

Energy band gap

Energy Conversion Devices

energy decomposition analysis

Enhanced Sampling

Entanglement

Enzyme Reaction Mechanism

excitation energies

Excitations

Excited States

exciton dynamics

Excitons

Extreme Environments

Fluorescence

force fields

Fortran

FPBU

free energy

Free Energy Calculations

gene therapy

Geometry Optimization

graphene

HOMO/LUMO

Homogeneous Catalysis

imaging

Infrared Spectroscopy

insulin

interface

intermolecular interactions

Interpretation aids

Introduction

ionization energies

IRP

kernel methods

Kinetice Effects

Kinetics

Kohn-Sham orbital energies

Kohn-Sham orbitals

Lambda Calculus

Ligands

Logic

London Dispersion

Machine Learning

Magnetic Coupling

main group compounds

Markov State Models

Mechanisms

metadynamics

Microkinetic modeling

mode-specific photoresponse

Molecular dynamics

Molecular electronics

Molecular Magnets

Molecular Modeling

molecular modelling

molecular orbitals

Molecular Properties

molecular switch

MolecularElectroni-structure Theory

MoS2

multichromophoric systems

multiconfigurational methods

Multiconfigurational theory

Multireference Methods

Multireference theory

Mutagenesis

nanoelectronics

nanoplastics

Neural networks

Nobel Prize

non-covalent interactions

Nonadiabatic dynamics

nonadiabtic effects

nonequilibrium simulations

Nonlinear electronic spectroscopy

nuclear quantum effects

Observables

one-photon and two-photon absorption spectroscopy

Open Science

Optical Spectra

orbit-based approaches

Organic Dyes

organocatalysis

Oxidative Stress

Para- and diamagnism

Parallel Computing-Computing architectures

persistence

Philosophy of science

photoelectron spectroscopy

Photoexcitation

photoredox catalysis

physical organic chemistry

pollution

Potential energy surface

Power conversion efficiency

predicting new molecules

Proton-Coupled Electron Transfer

q-chem

QM/MM

quantum chemical topology

Quantum Chemistry

Quantum Computing

quantum dynamics

Quantum interference

Quantum-chemical calculations

Quasi-Newton Methods

random forests

Rate Constants

Reaction Mechanism

Reaction path network

Reaction Paths

reactivity

redox active ligands

reduction potentials

representation

Rotational spectroscopy

scanning tunneling microscopy

scientific project management

Semiempirical vs non-empirical DFT

Single-photon Self-interference

sociology of science

software

Software Development

solvation methods

Solvatochromism

spectral lineshapes

Spectroscopic parameters

Spectroscopy

stability

strong laser fields

Strong Magnetic Fields

Sulfine

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