Q-Chem Webinars

• 

  Shirin Faraji
  2023 VWSCC Session 01: Introduction to Q-Chem
• 

  Martin Head-Gordon
  2023 VWSCC Session 03: Density Functional Theory Overview
• 

  Martin Head-Gordon
  2023 VWSCC Session 06: Molecular Properties and Spectra Using DFT…
• 

  John Herbert
  2023 VWSCC Session 08: Solvent Models
• 

  Anna Krylov
  2023 VWSCC Session 09: Coupled Cluster Methods for Excited States to Model…
• 

  Madhubani Mukherjee, Nayanthara Karippara Jayadev, Goran Giudetti, and Pawel Wojcik
  …
• 

  Andrew Gilbert
  2023 VWSCC Session 12: New Features in Q-Chem 6
• 

  Shannon Houck
  2023 VWSCC Session 02: Introduction to IQmol
• 

  George Baffour Pipim, Ronit Sarangi, Goran Giudetti, and Pawel Wojcik
  2023 VWSCC…
• 

  Yuezhi Mao
  2023 VWSCC Session 05: Energy Decomposition Analysis
• 

  Peter McLaughlin
  2023 VWSCC Session 04: Geometry Optimization In Q-Chem
• 

  Leonardo dos Anjos Cunha and Juan Arias-Martinez
  2023 VWSCC Session 07: DFT Exercises

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New In Q-Chem 6.0

• 

  Yuezhi Mao
  Projection-based Quantum Mechanical Embedding Methods in Q-Chem

  Webinar 67
• 

  Dr. Elfi Kraka and Dr. Marek Freindorf
  Decoding chemical information from vibrational…

  Webinar 66
• 

  Prof. Thomas Jagau
  Non-Hermitian quantum chemistry methods in Q-Chem

  Webinar 65
• 

  Prof. Martin Head-Gordon
  Q-Chem 6: Dawn of the Next Generation

  Webinar 64

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Special Topics

• 

  Prof. Thomas Jagau
  Non-Hermitian quantum chemistry methods in Q-Chem

  Webinar 65

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Most Popular Webinars

• 

  Dr. Samer Gozem
  The ezSpectra Suite: An easy-to-use Toolkit for Spectroscopy Modeling

  Webinar 48
• 

  Andrew Gilbert
  IQmol Intricacies

  Webinar 31
• 

  Prof. Peter Gill
  IQmol for Beginners

  Webinar 30
• 

  Prof. Troy Van Voorhis and Dr. Michael Mavros
  Constrained Density Functional Theory

  Webinar 22
• 

  Andrew Gilbert
  Using the IQmol interface to Q-Chem

  Webinar 2

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New in Q-Chem 5.4

• 

  Diptarka Hait
  Orbital Optimized Density Functional Theory for Electronic Excited…

  Webinar 60
• 

  Dr. David Casanova
  Restricted Active Space CI family of methods in Q-Chem

  Webinar 59
• 

  Prof. Tim Neudecker
  Geometry optimizations and AIMD simulations of molecules under…

  Webinar 58
• 

  Eugene DePrince
  Reduced-density-matrix-based methods in Q-Chem for strongly-correlated…

  Webinar 57
• 

  Prof. Martin Head-Gordon
  Evaluating Oxidation States in Challenging Organometallic…

  Webinar 56
• 

  Prof. Kristi Closser, Prof. Shirin Faraji, Dr. Andrew Gilbert, and Prof. Anna Krylov
  …

  Webinar 55
• 

  Dr. Selim Sami
  Q-Force: Automated parametrization of QM-based force fields using Q-…

  Webinar 53
• 

  Dr. Marta Lopez-Vidal
  Development and Applications of Coupled-Cluster Methods for X-…

  Webinar 52
• 

  Prof. John Herbert
  Implicit Solvation Models in Q-Chem, for Ground and Excited States

  Webinar 51
• 

  Dr. Evgeny Epifanovsky
  What's New in Q-Chem 5.4?

  Webinar 50
• 

  Dr. Bushra Alam
  Ab-Initio Frenkel Davydov Exciton Model: A tool to investigate…

  Webinar 49
• 

  Dr. Samer Gozem
  The ezSpectra Suite: An easy-to-use Toolkit for Spectroscopy Modeling

  Webinar 48

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Density Functional Theory

• 

  Mathew Chow
  Development of NEO Methods in Q-Chem 6

  Webinar 71
• 

  Dr. Xintian Feng
  RI-DFT in Q-Chem 6 (2022 Wormit Award Presentation)

  Webinar 62
• 

  István Ladjánszki
  GPU Computing with Q-Chem and BrianQC

  Webinar 42
• 

  Zhen (Coraline) Tao
  NEO method available in Q-Chem 5.3: Integrating electronic and…

  Webinar 41
• 

  Prof. Martin Head-Gordon
  New density functionals in Q-Chem 4.4: What is the best…

  Webinar 24
• 

  Prof. Troy Van Voorhis and Dr. Michael Mavros
  Constrained Density Functional Theory

  Webinar 22
• 

  Prof. Jeng-Da Chai
  TAO-DFT and Its Applications to Zigzag Graphene Nanoribbons

  Webinar 21
• 

  Prof. Martin Head-Gordon
  Combinational design of new density functionals using a…

  Webinar 20
• 

  Prof. Roi Baer and Tamar Stein
  Tune your Range Separated Hybrid and Breathe Life into…

  Webinar 11
• 

  Emil Proynov
  Free Ride Through Some Aspects of Density Functional Theory

  Webinar 10
• 

  Roberto Peverati
  An Overview of the Minnesota Exchange-Correlation Functionals for DFT…

  Webinar 8

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Post-Hartree-Fock Methods

• 

  Dr. David Casanova
  Restricted Active Space CI family of methods in Q-Chem

  Webinar 59
• 

  Eugene DePrince
  Reduced-density-matrix-based methods in Q-Chem for strongly-correlated…

  Webinar 57
• 

  Prof. Martin Head-Gordon
  Evaluating Oxidation States in Challenging Organometallic…

  Webinar 56
• 

  Dr. Pavel Pokhilko
  From single-molecule magnets to infinite spin chains: A many-body…

  Webinar 46
• 

  Martin Head-Gordon
  Orbital optimized MP2 in Q-Chem - A useful method without strong…

  Webinar 37
• 

  Anna Krylov
  Core-level spectroscopy in Q-Chem

  Webinar 36
• 

  Pavel Pokhilko
  Mixed-precision algorithms for coupled-cluster calculations

  Webinar 35
• 

  Dan Levine
  New Multi-Reference Methods in Q-Chem 5.1

  Webinar 29
• 

  Prof. Anna Krylov
  What is New in Coupled-Cluster/Equation-of-Motion Suite of Methods…

  Webinar 17
• 

  Prof. Andreas Dreuw
  ADC in Q-Chem: A Versatile Module for Excited, Ionized and…

  Webinar 16
• 

  Prof. Daniel Lambrecht
  MP2 Methods in the Q-Chem Software Package

  Webinar 7

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Excited States

• 

  Diptarka Hait
  Orbital Optimized Density Functional Theory for Electronic Excited…

  Webinar 60
• 

  Dr. Bushra Alam
  Ab-Initio Frenkel Davydov Exciton Model: A tool to investigate…

  Webinar 49
• 

  Dr. Pavel Pokhilko
  From single-molecule magnets to infinite spin chains: A many-body…

  Webinar 46
• 

  Felix Plasser
  New Analysis Tools for Excited-State Quantum Chemistry: The libwfa…

  Webinar 43
• 

  Adrian Morrison
  New Approaches to Excited State Quantum Chemistry of Extended…

  Webinar 25
• 

  Prof. Anna Krylov
  What is New in Coupled-Cluster/Equation-of-Motion Suite of Methods…

  Webinar 17
• 

  Prof. Andreas Dreuw
  ADC in Q-Chem: A Versatile Module for Excited, Ionized and…

  Webinar 16
• 

  Prof. Nick Besley
  Studying X-ray Absorption Spectroscopy With Q-Chem

  Webinar 13
• 

  Prof. Anna Krylov
  Studying Excited States and Open-Shell Species with Q-Chem: A…

  Webinar 3

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Energy Decomposition Analysis

• 

  Dr. Yuezhi Mao
  Electronic structure methods based on absolutely localized molecular…

  Webinar 47
• 

  Yuezhi Mao
  A Practical Guide to ALMO-EDA in Q-Chem

  Webinar 39
• 

  Kevin Carter-Fenk
  XSAPT: Accurate and Efficient Method for Noncovalent Interactions

  Webinar 38
• 

  Yuezhi Mao
  Energy Decomposition Analysis in Q-Chem

  Webinar 32
• 

  Prof. John Herbert
  Accurate & Efficient Calculation of Non-Covalent Interactions…

  Webinar 19

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Spectroscopy Modeling

• 

  Jonathan Wong
  Calculating NMR Shielding with GIAO

  Webinar 70
• 

  Diptarka Hait
  OO-DFT for Core-level Excitations and Applications to Molecular Symmetry…

  Webinar 68
• 

  Dr. Samer Gozem
  The ezSpectra Suite: An easy-to-use Toolkit for Spectroscopy Modeling

  Webinar 48
• 

  Anna Krylov
  Core-level spectroscopy in Q-Chem

  Webinar 36
• 

  Prof. Nick Besley
  Studying X-ray Absorption Spectroscopy With Q-Chem

  Webinar 13

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Solvation and Embedding

• 

  Yuezhi Mao
  Projection-based Quantum Mechanical Embedding Methods in Q-Chem

  Webinar 67
• 

  Prof. John Herbert
  Implicit Solvation Models in Q-Chem, for Ground and Excited States

  Webinar 51
• 

  Dr. Maximillian Menger and Dr. Vale Cofer-Shabica
  Chemistry doesn't happen in a…

  Webinar 45
• 

  Abir Ganguly
  Exploring Reaction Pathways using QM/MM Free Energy Simulations:…

  Webinar 15
• 

  Prof. H. Lee Woodcock
  The Q-Chem/CHARMM Interface for QM/MM Studies

  Webinar 9
• 

  Prof. John Herbert
  Exploring Solvation Effects with Polarizable Continuum Solvation…

  Webinar 4

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Dynamics

• 

  Prof. Tim Neudecker
  Geometry optimizations and AIMD simulations of molecules under…

  Webinar 58
• 

  Dr. Maximilian Menger
  PySurf - A Framework for Database Accelerated Direct Dynamics

  Webinar 44
• 

  Prof. Joseph Subotnik
  Electron and Energy Transfer in Molecules

  Webinar 18
• 

  Prof. Ryan P. Steele
  Beyond Critical Points: Ab Initio Dynamics & Sampling in Q-…

  Webinar 14

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Chemical Reactions

• 

  Abir Ganguly
  Exploring Reaction Pathways using QM/MM Free Energy Simulations:…

  Webinar 15
• 

  Prof. Martin Head-Gordon
  Exploring Reaction Paths Using the Freezing String Method

  Webinar 1

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Other Webinars

• 

  Simon McKenzie
  New Effective Core Potential Capabilities in Q-Chem 5

  Webinar 33
• 

  Prof. Yihan Shao
  A Few Hidden Features in Q-Chem for Geometry Optimization,…

  Webinar 27
• 

  Prof. Chao-Ping (Cherri) Hsu
  The Electronic Couplings in Electron Transfer and…

  Webinar 6

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About Q-Chem

• 

  Prof. Kristi Closser, Prof. Shirin Faraji, Dr. Andrew Gilbert, and Prof. Anna Krylov
  …

  Webinar 55
• 

  Dr. Evgeny Epifanovsky
  What's New in Q-Chem 5.4?

  Webinar 50
• 

  Evgeny Epifanovsky
  What's New in Q-Chem 5.3

  Webinar 40
• 

  Prof. John Herbert
  A Preview of Q Chem 5.1

  Webinar 28
• 

  Prof. Martin Head-Gordon
  A Preview of Q-Chem 5.0

  Webinar 26
• 

  Evgeny Epifanovsky
  New Features in the Q-Chem 4.4 Release

  Webinar 23
• 

  Prof. Anna Krylov, Prof. Daniel Lambrecht, Prof. John Herbert and Zhengting Gan
  Q-Chem…

  Webinar 17
• 

  Prof. Martin Head-Gordon
  What's New in Q-Chem 4.1

  Webinar 12