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Natural orbitals as substitutes for optimized orbitals in complete active space wavefunctions
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Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) †
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ISOLDE : a physically realistic environment for model building into low-resolution electron-density maps
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April 2018 |
Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units
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Semianalytical treatment of solvation for molecular mechanics and dynamics
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Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field (SCF) Implementation
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Charge, bond order and valence in the AB initio SCF theory
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A family of variable-metric methods derived by variational means
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An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units
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The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self‐consistent‐field (CAS–SCF) method
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Scalable molecular dynamics with NAMD
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Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
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Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters
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Fractional occupation in the hartree-fock method
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Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units
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Canonical Configurational Interaction Procedure
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Steepest-descent determination of occupation numbers and energy minimization in the local-density approximation
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Ensemble-Hartree–Fock scheme for excited states. The optimized effective potential method
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June 2002 |
Fractional occupation numbers and density functional energy gradients within the linear combination of Gaussian-type orbitals approach
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November 1996 |
Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy
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February 2017 |
Extending the ASS1ST Active Space Selection Scheme to Large Molecules and Excited States
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July 2020 |
Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes
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April 2017 |
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
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September 1998 |
Modification of virtual orbitals
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June 1979 |
TeraChem : A graphical processing unit ‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
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July 2020 |
Conical Intersections in Solution: A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions
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May 2003 |
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework
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June 2019 |
Haptic quantum chemistry
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October 2009 |
TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
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June 2020 |
UHF natural orbitals for defining and starting MC‐SCF calculations
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April 1988 |
Marching cubes: A high resolution 3D surface construction algorithm
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August 1987 |
The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born Radii
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Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies
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February 2016 |
Conditioning of quasi-Newton methods for function minimization
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Toward a systematic molecular orbital theory for excited states
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Excited States of H2O using improved virtual orbitals
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June 1969 |
Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals
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August 2017 |
Quantum Mechanical Continuum Solvation Models
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August 2005 |
Virtual Orbitals in Hartree–Fock Theory. II
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March 1971 |
Accurate sampling using Langevin dynamics
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Conical Intersections: Diabolical and Often Misunderstood
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Nonintegral Occupation Numbers in Transition Atoms in Crystals
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August 1969 |
Molecular gradients for semiempirical CI wavefunctions with floating occupation molecular orbitals
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Interactive physically-based structural modeling of hydrocarbon systems
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A new approach to variable metric algorithms
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March 1970 |
Conical intersections and double excitations in time-dependent density functional theory
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Improving self-consistent field convergence by varying occupation numbers
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Virtual Orbitals in Hartree-Fock Theory
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May 1970 |
Excited state direct dynamics of benzene with reparameterized multi-reference semiempirical configuration interaction methods
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GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
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January 2019 |
Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree–Fock Orbitals
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August 2019 |
Localized Atomic and Molecular Orbitals
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July 1963 |
Studying chemical reactivity in a virtual environment
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Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF
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A system for interactive molecular dynamics simulation
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The Crossing of Potential Surfaces.
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Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
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Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units
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May 2011 |
Interactive Chemical Reactivity Exploration
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September 2014 |
Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method
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December 2017 |
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
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August 2009 |
Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality
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May 2020 |
Ab Initio Interactive Molecular Dynamics on Graphical Processing Units (GPUs)
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September 2015 |
Analytic formulation of derivative coupling vectors for complete active space configuration interaction wavefunctions with floating occupation molecular orbitals
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November 2016 |
The improved virtual orbital-complete active space configuration interaction method, a “packageable” efficient ab initio many-body method for describing electronically excited states
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February 2001 |
INDO/X: A New Semiempirical Method for Excited States of Organic and Biological Molecules
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October 2014 |
Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model
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August 2013 |
The Photoisomerization Mechanism of Azobenzene: A Semiclassical Simulation of Nonadiabatic Dynamics
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May 2004 |
Active Space Selection Based on Natural Orbital Occupation Numbers from n -Electron Valence Perturbation Theory
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April 2019 |
A droplet microfluidic platform for high-throughput photochemical reaction discovery
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December 2020 |
InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics
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October 2021 |
A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions
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May 1989 |
A direct method for the location of the lowest energy point on a potential surface crossing
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Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)
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March 2011 |
Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
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March 2020 |
Automatic Selection of Active Orbitals from Generalized Valence Bond Orbitals
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September 2020 |
ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning
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January 2021 |
Adiabatic Molecular Orbital Tracking in Ab Initio Molecular Dynamics
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July 2021 |
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
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March 2009 |
Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems
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September 2021 |
A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation
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April 2021 |
Optimization of Conical Intersections with Floating Occupation Semiempirical Configuration Interaction Wave Functions
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May 2002 |
Discovery of an -Amino C-H Arylation Reaction Using the Strategy of Accelerated Serendipity
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November 2011 |
Automated Selection of Active Orbital Spaces
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March 2016 |
Solvation free energies calculated using the GB/SA model: Sensitivity of results on charge sets, protocols, and force fields
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May 1998 |
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
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July 2017 |
Multireference Model Chemistries for Thermochemical Kinetics
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July 2008 |
Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2
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March 2010 |
The Convergence of a Class of Double-rank Minimization Algorithms 1. General Considerations
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January 1970 |
TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations
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April 2020 |
VMD: Visual molecular dynamics
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Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection
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June 2014 |
Direct semiclassical simulation of photochemical processes with semiempirical wave functions
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June 2001 |
Conical intersection dynamics in solution: The chromophore of Green Fluorescent Protein
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January 2004 |