The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Published 2023 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Authors
Keywords
-
Journal
Journal of Chemical Theory and Computation
Volume -, Issue -, Pages -
Publisher
American Chemical Society (ACS)
Online
2023-05-23
DOI
10.1021/acs.jctc.3c00182
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Resolution of Electronic States in Heisenberg Cluster Models within the Unitary Group Approach
- (2023) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
- (2023) Jan P. Unsleber et al. JOURNAL OF CHEMICAL PHYSICS
- Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in Molecules
- (2023) Ke Liao et al. Journal of Chemical Theory and Computation
- A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates
- (2023) Andy Kaiser et al. Journal of Chemical Theory and Computation
- Nonadiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics
- (2023) Isabella C. D. Merritt et al. Journal of Chemical Theory and Computation
- New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States
- (2023) Yinan Shu et al. Journal of Chemical Theory and Computation
- X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory
- (2022) Dumitru-Claudiu Sergentu et al. DALTON TRANSACTIONS
- Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory
- (2022) Paul B. Calio et al. Journal of Chemical Theory and Computation
- Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping
- (2022) Yinan Shu et al. Journal of Chemical Theory and Computation
- Diabatic States of Molecules
- (2022) Yinan Shu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Photoionization Observables from Multi-Reference Dyson Orbitals Coupled to B-Spline DFT and TD-DFT Continuum
- (2022) Bruno Nunes Cabral Tenorio et al. MOLECULES
- Ultrahard magnetism from mixed-valence dilanthanide complexes with metal-metal bonding
- (2022) Colin A. Gould et al. SCIENCE
- Covalency in Actinide(IV) Hexachlorides in Relation to Chlorine K-Edge X-ray Absorption Structure
- (2022) Dumitru-Claudiu SERGENTU et al. Chemical Science
- Benchmarking ANO-R basis set for multiconfigurational calculations
- (2022) Ernst D. Larsson et al. Electronic Structure
- A program system for Self-Consistent Embedded Potentials for Ionic Crystals
- (2022) Ernst D. Larsson et al. CHEMICAL PHYSICS
- Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory
- (2022) Dihua Wu et al. Journal of Chemical Theory and Computation
- GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions
- (2022) T. P. Straatsma et al. Journal of Chemical Theory and Computation
- Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning
- (2022) Luis Cerdán et al. Journal of Chemical Theory and Computation
- Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach
- (2022) Oskar Weser et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Tuning between Quenching and Energy Transfer in DNA-Templated Heterodimer Aggregates
- (2022) Azhad U. Chowdhury et al. Journal of Physical Chemistry Letters
- Rydberg states of ZnAr complex
- (2022) Andrzej Kędziorski et al. MOLECULAR PHYSICS
- Continuum Electronic States: The Tiresia Code
- (2022) Piero Decleva et al. MOLECULES
- Quantum–classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiency
- (2022) Xuchun Yang et al. Nature Chemistry
- Deep learning study of tyrosine reveals that roaming can lead to photodamage
- (2022) Julia Westermayr et al. Nature Chemistry
- Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol
- (2022) Laura Pedraza-González et al. Topics in Current Chemistry
- Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators
- (2022) Alberto Baiardi et al. Journal of Chemical Theory and Computation
- Regularized CASPT2: an Intruder-State-Free Approach
- (2022) Stefano Battaglia et al. Journal of Chemical Theory and Computation
- Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation
- (2022) Bruno Nunes Cabral Tenorio et al. Journal of Chemical Theory and Computation
- Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling
- (2022) Letitia Birnoschi et al. Journal of Chemical Theory and Computation
- Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods
- (2022) Yoshio Nishimoto et al. Journal of Chemical Theory and Computation
- Automatized protocol and interface to simulate QM / MM time‐resolved transient absorption at TD‐DFT level with COBRAMM
- (2022) Davide Avagliano et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings
- (2022) Gautam D. Stroscio et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Spin-density calculation via the graphical unitary group approach
- (2022) Rene F. K. Spada et al. MOLECULAR PHYSICS
- Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection
- (2022) Daniel S. King et al. Journal of Chemical Theory and Computation
- Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets
- (2022) Jakob K. Staab et al. Journal of Chemical Theory and Computation
- Multireference Study of Optically Addressable Vanadium-Based Molecular Qubit Candidates
- (2022) Teffanie Goh et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Analytic gradients for compressed multistate pair-density functional theory
- (2022) Jie J. Bao et al. MOLECULAR PHYSICS
- High-precision electron affinity of oxygen
- (2022) Moa K. Kristiansson et al. Nature Communications
- Towards the engineering of a photon-only two-stroke rotary molecular motor
- (2022) Michael Filatov et al. Nature Communications
- Core spectroscopy of oxazole
- (2022) Anna Kristina Schnack-Petersen et al. JOURNAL OF CHEMICAL PHYSICS
- Nonadiabatic Dynamics of 1,3-Cyclohexadiene by Curvature-Driven Coherent Switching with Decay of Mixing
- (2022) Linyao Zhang et al. Journal of Chemical Theory and Computation
- On the role of symmetry in XDW-CASPT2
- (2021) Stefano Battaglia et al. JOURNAL OF CHEMICAL PHYSICS
- Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method
- (2021) Chenchen Song et al. JOURNAL OF CHEMICAL PHYSICS
- Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging
- (2021) Ignacio Fdez. Galván et al. Journal of Chemical Theory and Computation
- Electron–Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian
- (2021) Rulin Feng et al. Journal of Chemical Theory and Computation
- Probing multiconfigurational states by spectroscopy: The cerium XAS L3‐edge puzzle
- (2021) Dumitru-Claudiu Sergentu et al. CHEMISTRY-A EUROPEAN JOURNAL
- Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states
- (2021) Thais R. Scott et al. JOURNAL OF CHEMICAL PHYSICS
- Spin–Orbit Coupling Changes the Identity of the Hyper-Open-Shell Ground State of Ce+, and the Bond Dissociation Energy of CeH+ Proves to Be Challenging for Theory
- (2021) Jiaxin Ning et al. Journal of Chemical Theory and Computation
- iSPECTRON : A simulation interface for linear and nonlinear spectra with ab‐initio quantum chemistry software
- (2021) Francesco Segatta et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- QUESTDB : A database of highly accurate excitation energies for the electronic structure community
- (2021) Mickaël Véril et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Multiconfiguration Pair-Density Functional Theory
- (2021) Prachi Sharma et al. Annual Review of Physical Chemistry
- Magnetic Anisotropy in a Cubane-like Ni4 Complex: An Ab Initio Perspective
- (2021) Rémi Maurice INORGANIC CHEMISTRY
- For an ab initio calculation of the magnetic excitations: RelaxSE!
- (2021) Elisa Rebolini et al. JOURNAL OF CHEMICAL PHYSICS
- Analytic gradients for restricted active space second-order perturbation theory (RASPT2)
- (2021) Yoshio Nishimoto JOURNAL OF CHEMICAL PHYSICS
- A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation
- (2021) Daniel S. King et al. Journal of Chemical Theory and Computation
- Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air–Water Interface
- (2021) Ana Borrego-Sánchez et al. Journal of Chemical Theory and Computation
- Comparison of many‐particle representations for selected‐CI I: A tree based approach
- (2021) Vijay Gopal Chilkuri et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Spectroscopic Analysis of Vibronic Relaxation Pathways in Molecular Spin Qubit [Ho(W5O18)2]9–: Sparse Spectra Are Key
- (2021) Avery L. Blockmon et al. INORGANIC CHEMISTRY
- Machine-learning accelerated geometry optimization in molecular simulation
- (2021) Yilin Yang et al. JOURNAL OF CHEMICAL PHYSICS
- QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach
- (2021) Davide Avagliano et al. Journal of Chemical Theory and Computation
- Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory
- (2021) Chen Zhou et al. Journal of Chemical Theory and Computation
- Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group
- (2021) Alberto Baiardi Journal of Chemical Theory and Computation
- Enabling a Unified Description of Both Internal Conversion and Intersystem Crossing in Formaldehyde: A Global Coupled Quasi-Diabatic Hamiltonian for Its S0, S1, and T1 States
- (2021) Yafu Guan et al. Journal of Chemical Theory and Computation
- Optimal Representation of the Nuclear Ensemble: Application to Electronic Spectroscopy
- (2021) Štěpán Sršeň et al. Journal of Chemical Theory and Computation
- Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters
- (2021) Werner Dobrautz et al. Journal of Chemical Theory and Computation
- Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes
- (2021) Giovanni Li Manni et al. JOURNAL OF PHYSICAL CHEMISTRY A
- A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets
- (2021) Elena Garlatti et al. Journal of Physical Chemistry Letters
- A Complete Ab Initio View of Orbach and Raman Spin–Lattice Relaxation in a Dysprosium Coordination Compound
- (2021) Matteo Briganti et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- MLatom 2: An Integrative Platform for Atomistic Machine Learning
- (2021) Pavlo O. Dral et al. Topics in Current Chemistry
- Surface Hopping Dynamics on Vibronic Coupling Models
- (2021) J. Patrick Zobel et al. ACCOUNTS OF CHEMICAL RESEARCH
- Transcorrelated coupled cluster methods
- (2021) Thomas Schraivogel et al. JOURNAL OF CHEMICAL PHYSICS
- Multi-reference approach to the computation of double core-hole spectra
- (2021) Bruno Nunes Cabral Tenorio et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum-classical hybrid algorithm for the simulation of all-electron correlation
- (2021) Jan-Niklas Boyn et al. JOURNAL OF CHEMICAL PHYSICS
- Stochastic Generalized Active Space Self-Consistent Field: Theory and Application
- (2021) Oskar Weser et al. Journal of Chemical Theory and Computation
- Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory
- (2021) Aleksandr O. Lykhin et al. Journal of Chemical Theory and Computation
- Multiscale Modeling of Electronic Spectra Including Nuclear Quantum Effects
- (2021) Péter P. Fehér et al. Journal of Chemical Theory and Computation
- Spin–Orbit Natural Transition Orbitals and Spin-Forbidden Transitions
- (2021) Rulin Feng et al. Journal of Chemical Theory and Computation
- Excited-State DMRG Made Simple with FEAST
- (2021) Alberto Baiardi et al. Journal of Chemical Theory and Computation
- RhoDyn: A ρ-TD-RASCI Framework to Study Ultrafast Electron Dynamics in Molecules
- (2021) Vladislav Kochetov et al. Journal of Chemical Theory and Computation
- Tracking excited state decay mechanisms of pyrimidine nucleosides in real time
- (2021) Rocío Borrego-Varillas et al. Nature Communications
- Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds
- (2021) Antonio Prlj et al. ACS Earth and Space Chemistry
- Molecular Photochemistry: Recent Developments in Theory
- (2020) Sebastian Mai et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Multi-reference protocol for (auto)ionization spectra: Application to molecules
- (2020) Gilbert Grell et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient and stochastic multireference perturbation theory for large active spaces within a full configuration interaction quantum Monte Carlo framework
- (2020) Robert J. Anderson et al. JOURNAL OF CHEMICAL PHYSICS
- The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
- (2020) Alberto Baiardi et al. JOURNAL OF CHEMICAL PHYSICS
- CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method
- (2020) Daniel S. Levine et al. Journal of Chemical Theory and Computation
- Extended Dynamically Weighted CASPT2: The Best of Two Worlds
- (2020) Stefano Battaglia et al. Journal of Chemical Theory and Computation
- Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems
- (2020) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange
- (2020) Samuel J. Stoneburner et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Conservation of Angular Momentum in Direct Nonadiabatic Dynamics
- (2020) Yinan Shu et al. Journal of Physical Chemistry Letters
- Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies
- (2020) Davide Presti et al. THEORETICAL CHEMISTRY ACCOUNTS
- Sulfur vs. Selenium as Bridging Ligand in Di-Iron Complexes: A Theoretical Analysis
- (2020) Nico Spiller et al. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
- Variational and diffusion quantum Monte Carlo calculations with the CASINO code
- (2020) R. J. Needs et al. JOURNAL OF CHEMICAL PHYSICS
- Extended separated-pair approximation for transition metal potential energy curves
- (2020) Shuhang J. Li et al. JOURNAL OF CHEMICAL PHYSICS
- The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
- (2020) Hans Lischka et al. JOURNAL OF CHEMICAL PHYSICS
- Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory
- (2020) Nanna Holmgaard List et al. JOURNAL OF CHEMICAL PHYSICS
- Implementation of Coherent Switching with Decay of Mixing into the SHARC Program
- (2020) Yinan Shu et al. Journal of Chemical Theory and Computation
- Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction
- (2020) R. K. Kathir et al. Journal of Chemical Theory and Computation
- Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging
- (2020) Gerardo Raggi et al. Journal of Chemical Theory and Computation
- Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics
- (2020) Yinan Shu et al. Journal of Chemical Theory and Computation
- Relationships Between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory
- (2020) Yinan Shu et al. Journal of Chemical Theory and Computation
- Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics
- (2020) Julia Westermayr et al. Journal of Physical Chemistry Letters
- Modern quantum chemistry with [Open]Molcas
- (2020) Francesco Aquilante et al. JOURNAL OF CHEMICAL PHYSICS
- Exact semi-classical light–matter interaction operator applied to two-photon processes with strong relativistic effects
- (2020) Mickaël G. Delcey et al. JOURNAL OF CHEMICAL PHYSICS
- Analytic gradients for state-averaged multiconfiguration pair-density functional theory
- (2020) Thais R. Scott et al. JOURNAL OF CHEMICAL PHYSICS
- NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
- (2020) Kai Guther et al. JOURNAL OF CHEMICAL PHYSICS
- Effect of chemical structure on the ultrafast spin dynamics in core-excited states
- (2020) Vladislav Kochetov et al. JOURNAL OF CHEMICAL PHYSICS
- Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory
- (2020) Dayou Zhang et al. Journal of Chemical Theory and Computation
- Unmasking Static Correlation Error in Hybrid Kohn–Sham Density Functional Theory
- (2020) Dayou Zhang et al. Journal of Chemical Theory and Computation
- Machine Learning for Absorption Cross Sections
- (2020) Bao-Xin Xue et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Chemical insights into the electronic structure of Fe( II ) porphyrin using FCIQMC , DMRG , and generalized active spaces
- (2020) Oskar Weser et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Limits of the Nuclear Ensemble Method for Electronic Spectra Simulations: Temperature Dependence of the (E)-Azobenzene Spectrum
- (2020) Štěpán Sršeň et al. Journal of Chemical Theory and Computation
- Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling
- (2020) Prachi Sharma et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications
- (2020) Abel Carreras et al. JOURNAL OF CHEMICAL PHYSICS
- Tailored coupled cluster theory in varying correlation regimes
- (2020) Maximilian Mörchen et al. JOURNAL OF CHEMICAL PHYSICS
- The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications
- (2020) Khaldoon Ghanem et al. JOURNAL OF CHEMICAL PHYSICS
- Bound→free and bound→bound multichannel emission spectra from selectively excited Rydberg states in the ZnAr and CdAr van der Waals complexes
- (2020) J. Dudek et al. JOURNAL OF MOLECULAR STRUCTURE
- A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory
- (2020) Riddhish Pandharkar et al. Journal of Physical Chemistry Letters
- Frontiers in Multiscale Modelling of Photoreceptor Proteins
- (2020) Maria‐Andrea Mroginski et al. PHOTOCHEMISTRY AND PHOTOBIOLOGY
- Photochemistry of oxidized Hg(I) and Hg(II) species suggests missing mercury oxidation in the troposphere
- (2020) Alfonso Saiz-Lopez et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Resonant inelastic X-ray scattering determination of the electronic structure of oxyhemoglobin and its model complex
- (2019) James J. Yan et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory
- (2019) Jie J. Bao et al. Journal of Physical Chemistry Letters
- State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound
- (2019) Sijia S. Dong et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces
- (2019) Chen Zhou et al. JOURNAL OF PHYSICAL CHEMISTRY A
- a-ARM: Automatic Rhodopsin Modeling with Chromophore Cavity Generation, Ionization State Selection and External Counter-ion Placement
- (2019) Laura Pedraza-González et al. Journal of Chemical Theory and Computation
- Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins
- (2019) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- Optimization of highly excited matrix product states with an application to vibrational spectroscopy
- (2019) Alberto Baiardi et al. JOURNAL OF CHEMICAL PHYSICS
- The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde
- (2019) Sebastian Mai et al. Journal of Chemical Theory and Computation
- Large-scale quantum-dynamics with matrix product states
- (2019) Alberto Baiardi et al. Journal of Chemical Theory and Computation
- Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions
- (2019) Mickael G. Delcey et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems
- (2019) Davide Presti et al. Journal of Physical Chemistry C
- Nonadiabatic Photodynamics of Retinal Protonated Schiff Base in Channelrhodopsin 2
- (2019) Ruibin Liang et al. Journal of Physical Chemistry Letters
- Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness
- (2019) Sijia S. Dong et al. Journal of Chemical Theory and Computation
- autoCAS : A Program for Fully Automated Multiconfigurational Calculations
- (2019) Christopher J. Stein et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium-Sulfur Battery Research
- (2019) Qiu He et al. Journal of Physical Chemistry C
- Theoretical X‐ray spectroscopy of transition metal compounds
- (2019) Sergey I. Bokarev et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Similarity transformation of the electronic Schrödinger equation via Jastrow factorization
- (2019) Aron J. Cohen et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach
- (2019) Werner Dobrautz et al. JOURNAL OF CHEMICAL PHYSICS
- Tracking Excited States in Wave Function Optimization Using Density Matrices and Variational Principles
- (2019) Lan Nguyen Tran et al. Journal of Chemical Theory and Computation
- Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree–Fock Orbitals
- (2019) Jie J. Bao et al. Journal of Chemical Theory and Computation
- OpenMolcas: From Source Code to Insight
- (2019) Ignacio Fdez. Galván et al. Journal of Chemical Theory and Computation
- Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals
- (2019) Andrew M. Sand et al. JOURNAL OF PHYSICAL CHEMISTRY A
- First-Principles Characterization of the Elusive I Fluorescent State and the Structural Evolution of Retinal Protonated Schiff Base in Bacteriorhodopsin
- (2019) Jimmy K. Yu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Photodissociation Mechanisms of Major Mercury(II) Species in the Atmospheric Chemical Cycle of Mercury
- (2019) Antonio Francés-Monerris et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Time-evolution methods for matrix-product states
- (2019) Sebastian Paeckel et al. ANNALS OF PHYSICS
- Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo
- (2019) Khaldoon Ghanem et al. JOURNAL OF CHEMICAL PHYSICS
- Exchange Interactions Switch Tunneling: A Comparative Experimental and Theoretical Study on Relaxation Dynamics by Targeted Metal Ion Replacement
- (2018) Haiquan Tian et al. CHEMISTRY-A EUROPEAN JOURNAL
- Quantitative wave function analysis for excited states of transition metal complexes
- (2018) Sebastian Mai et al. COORDINATION CHEMISTRY REVIEWS
- Converging many-body correlation energies by means of sequence extrapolation
- (2018) J. Segarra-Martí et al. JOURNAL OF CHEMICAL PHYSICS
- MC-PDFT can calculate singlet–triplet splittings of organic diradicals
- (2018) Samuel J. Stoneburner et al. JOURNAL OF CHEMICAL PHYSICS
- Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4−
- (2018) Prachi Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- Gaussian process regression for geometry optimization
- (2018) Alexander Denzel et al. JOURNAL OF CHEMICAL PHYSICS
- Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation
- (2018) Gunnar Schmitz et al. JOURNAL OF CHEMICAL PHYSICS
- State-interaction pair-density functional theory
- (2018) Andrew M. Sand et al. JOURNAL OF CHEMICAL PHYSICS
- Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes
- (2018) Anthony Scemama et al. JOURNAL OF CHEMICAL PHYSICS
- Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron Gas
- (2018) Hongjun Luo et al. Journal of Chemical Theory and Computation
- Nuclear Ensemble Approach with Importance Sampling
- (2018) Fábris Kossoski et al. Journal of Chemical Theory and Computation
- Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT
- (2018) Jie J. Bao et al. Journal of Chemical Theory and Computation
- A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
- (2018) Pierre-François Loos et al. Journal of Chemical Theory and Computation
- Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin
- (2018) Giovanni Li Manni et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2
- (2018) Meagan S. Oakley et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT
- (2018) Davide Presti et al. Journal of Physical Chemistry C
- Excitation spectra of retinal by multiconfiguration pair-density functional theory
- (2018) Sijia S. Dong et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- UV absorption of Criegee intermediates: quantitative cross sections from high-level ab initio theory
- (2018) Š. Sršeň et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Nonadiabatic dynamics: The SHARC approach
- (2018) Sebastian Mai et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Regularized Orbital-Optimized Second-Order Møller–Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
- (2018) Joonho Lee et al. Journal of Chemical Theory and Computation
- COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations
- (2018) Oliver Weingart et al. JOURNAL OF MOLECULAR MODELING
- Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes
- (2018) Dumitru-Claudiu Sergentu et al. Journal of Physical Chemistry Letters
- Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder
- (2018) B. Dittrich et al. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
- New compact density matrix averaged ANO basis sets for relativistic calculations
- (2018) Per-Olof Widmark et al. JOURNAL OF CHEMICAL PHYSICS
- Fast semistochastic heat-bath configuration interaction
- (2018) Junhao Li et al. JOURNAL OF CHEMICAL PHYSICS
- Wigner Distribution by Adiabatic Switching in Normal Mode or Cartesian Coordinates and Molecular Applications
- (2018) Amartya Bose et al. Journal of Chemical Theory and Computation
- SchNetPack: A Deep Learning Toolbox For Atomistic Systems
- (2018) K. T. Schütt et al. Journal of Chemical Theory and Computation
- Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory
- (2018) Prachi Sharma et al. Journal of Physical Chemistry Letters
- Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution
- (2017) N. S. Blunt et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene
- (2017) Andrew M. Sand et al. JOURNAL OF CHEMICAL PHYSICS
- Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex
- (2017) Michael Roemelt et al. Journal of Chemical Theory and Computation
- Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene
- (2017) Felix Plasser et al. Journal of Chemical Theory and Computation
- Robust and Efficient Spin Purification for Determinantal Configuration Interaction
- (2017) B. Scott Fales et al. Journal of Chemical Theory and Computation
- Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs
- (2017) Junwei Lucas Bao et al. Journal of Chemical Theory and Computation
- Analytic Gradients for Complete Active Space Pair-Density Functional Theory
- (2017) Andrew M. Sand et al. Journal of Chemical Theory and Computation
- Cheap and Near Exact CASSCF with Large Active Spaces
- (2017) James E. T. Smith et al. Journal of Chemical Theory and Computation
- Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
- (2017) Sandeep Sharma et al. Journal of Chemical Theory and Computation
- HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies
- (2017) Pragya Verma et al. Journal of Physical Chemistry C
- Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Functional
- (2017) Shuping Huang et al. Journal of Physical Chemistry C
- Color Control of Pr3+ Luminescence by Electron–Hole Recombination Energy Transfer in CaTiO3 and CaZrO3
- (2017) Zoila Barandiarán et al. Journal of Physical Chemistry Letters
- HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies
- (2017) Pragya Verma et al. Journal of Physical Chemistry Letters
- Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad
- (2017) Christian Wiebeler et al. Journal of Physical Chemistry Letters
- Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost
- (2017) Liam Wilbraham et al. Journal of Physical Chemistry Letters
- LEVEL: A computer program for solving the radial Schrödinger equation for bound and quasibound levels
- (2017) Robert J. Le Roy JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
- Quantitative Evidence for Lanthanide-Oxygen Orbital Mixing in CeO2, PrO2, and TbO2
- (2017) Stefan G. Minasian et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry
- (2017) Francesco Aquilante et al. MOLECULAR PHYSICS
- Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics
- (2017) Huihui Wang et al. MOLECULAR PHYSICS
- Molecular magnetic hysteresis at 60 kelvin in dysprosocenium
- (2017) Conrad A. P. Goodwin et al. NATURE
- On the Simulation of Two-dimensional Electronic Spectroscopy of Indole-containing Peptides
- (2017) Angelo Giussani et al. PHOTOCHEMISTRY AND PHOTOBIOLOGY
- Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?
- (2017) Pragya Verma et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Ultrafast Spin-State Dynamics in Transition-Metal Complexes Triggered by Soft-X-Ray Light
- (2017) Huihui Wang et al. PHYSICAL REVIEW LETTERS
- Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
- (2016) Laura Gagliardi et al. ACCOUNTS OF CHEMICAL RESEARCH
- Semiclassical Path Integral Dynamics: Photosynthetic Energy Transfer with Realistic Environment Interactions
- (2016) Mi Kyung Lee et al. Annual Review of Physical Chemistry
- Excited-State Decay in the Photoisomerisation of Azobenzene: A New Balance between Mechanisms
- (2016) Josep Casellas et al. CHEMPHYSCHEM
- New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
- (2016) Stefan Knecht et al. CHIMIA
- Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes
- (2016) Jochen Autschbach COMMENTS ON INORGANIC CHEMISTRY
- Full empirical potential curves for the X1Σ+ and A1Π states of CH+ from a direct-potential-fit analysis
- (2016) Young-Sang Cho et al. JOURNAL OF CHEMICAL PHYSICS
- Acceleration of saddle-point searches with machine learning
- (2016) Andrew A. Peterson JOURNAL OF CHEMICAL PHYSICS
- Spin-adapted matrix product states and operators
- (2016) Sebastian Keller et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
- (2016) Jeffrey B. Schriber et al. JOURNAL OF CHEMICAL PHYSICS
- A deterministic alternative to the full configuration interaction quantum Monte Carlo method
- (2016) Norm M. Tubman et al. JOURNAL OF CHEMICAL PHYSICS
- Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections
- (2016) Ignacio Fdez. Galván et al. Journal of Chemical Theory and Computation
- Toward Automatic Rhodopsin Modeling as a Tool for High-Throughput Computational Photobiology
- (2016) Federico Melaccio et al. Journal of Chemical Theory and Computation
- Efficient and Flexible Computation of Many-Electron Wave Function Overlaps
- (2016) Felix Plasser et al. Journal of Chemical Theory and Computation
- Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals
- (2016) Junwei Lucas Bao et al. Journal of Chemical Theory and Computation
- Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins
- (2016) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- iCI: Iterative CI toward full CI
- (2016) Wenjian Liu et al. Journal of Chemical Theory and Computation
- The Delicate Balance of Static and Dynamic Electron Correlation
- (2016) Christopher J. Stein et al. Journal of Chemical Theory and Computation
- Automated Selection of Active Orbital Spaces
- (2016) Christopher J. Stein et al. Journal of Chemical Theory and Computation
- Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f1 vs 5f2 Actinides
- (2016) Frédéric Gendron et al. Journal of Chemical Theory and Computation
- Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
- (2016) Adam A. Holmes et al. Journal of Chemical Theory and Computation
- Molecular Orbital Simulations of Metal 1s2p Resonant Inelastic X-ray Scattering
- (2016) Meiyuan Guo et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation
- (2016) Chad E. Hoyer et al. Journal of Physical Chemistry Letters
- Applications to metal K pre-edges of transition metal dimers illustrate the approximate origin independence for the intensities in the length representation
- (2016) Lasse Kragh Sørensen et al. MOLECULAR PHYSICS
- Rotationally averaged linear absorption spectra beyond the electric-dipole approximation
- (2016) Nanna Holmgaard List et al. MOLECULAR PHYSICS
- Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method
- (2016) Meiyuan Guo et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Fermionic Orbital Optimization in Tensor Network States
- (2016) C. Krumnow et al. PHYSICAL REVIEW LETTERS
- Separated-pair approximation and separated-pair pair-density functional theory
- (2016) Samuel O. Odoh et al. Chemical Science
- Structural and quantum chemical analysis of exciton coupling in homo- and heteroaggregate stacks of merocyanines
- (2016) David Bialas et al. Nature Communications
- A general method to describe intersystem crossing dynamics in trajectory surface hopping
- (2015) Sebastian Mai et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Analytical gradients of the state-average complete active space self-consistent field method with density fitting
- (2015) Mickaël G. Delcey et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient matrix product operator representation of the quantum chemical Hamiltonian
- (2015) Sebastian Keller et al. JOURNAL OF CHEMICAL PHYSICS
- Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
- (2015) Nanna Holmgaard List et al. JOURNAL OF CHEMICAL PHYSICS
- The ab-initio density matrix renormalization group in practice
- (2015) Roberto Olivares-Amaya et al. JOURNAL OF CHEMICAL PHYSICS
- An excited-state approach within full configuration interaction quantum Monte Carlo
- (2015) N. S. Blunt et al. JOURNAL OF CHEMICAL PHYSICS
- Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application
- (2015) N. S. Blunt et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory
- (2015) Matthew K. MacLeod et al. JOURNAL OF CHEMICAL PHYSICS
- Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study
- (2015) Konstantinos D. Vogiatzis et al. Journal of Chemical Theory and Computation
- Multiconfigurational Second-Order Perturbation Theory with Frozen Natural Orbitals Extended to the Treatment of Photochemical Problems
- (2015) Javier Segarra-Martí et al. Journal of Chemical Theory and Computation
- Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets
- (2015) Kamal Sharkas et al. Journal of Chemical Theory and Computation
- Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–
- (2015) Rebecca K. Carlson et al. Journal of Chemical Theory and Computation
- Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
- (2015) Francesco Aquilante et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Beryllium monohydride (BeH): Where we are now, after 86years of spectroscopy
- (2015) Nikesh S. Dattani JOURNAL OF MOLECULAR SPECTROSCOPY
- Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles
- (2015) Frédéric Gendron et al. Journal of Physical Chemistry Letters
- Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions
- (2015) Chad E. Hoyer et al. Journal of Physical Chemistry Letters
- Ising exchange interaction in lanthanides and actinides
- (2015) Liviu F Chibotaru et al. NEW JOURNAL OF PHYSICS
- Exchange interaction betweenJmultiplets
- (2015) Naoya Iwahara et al. PHYSICAL REVIEW B
- Fast photodynamics of azobenzene probed by scanning excited-state potential energy surfaces using slow spectroscopy
- (2015) Eric M. M. Tan et al. Nature Communications
- Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo
- (2015) Catherine Overy et al. JOURNAL OF CHEMICAL PHYSICS
- Fluorescence of PRODAN in water: A computational QM/MM MD study
- (2014) Marek Pederzoli et al. CHEMICAL PHYSICS LETTERS
- Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models
- (2014) Frédéric Gendron et al. CHEMISTRY-A EUROPEAN JOURNAL
- CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
- (2014) Sebastian Wouters et al. COMPUTER PHYSICS COMMUNICATIONS
- The density matrix renormalization group for ab initio quantum chemistry
- (2014) Sebastian Wouters et al. EUROPEAN PHYSICAL JOURNAL D
- Density matrix renormalization group forab initioCalculations and associated dynamic correlation methods: A review of theory and applications
- (2014) Takeshi Yanai et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Exciton delocalization, charge transfer, and electronic coupling for singlet excitation energy transfer between stacked nucleobases in DNA: An MS-CASPT2 study
- (2014) Lluís Blancafort et al. JOURNAL OF CHEMICAL PHYSICS
- Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
- (2014) Sebastian Mai et al. JOURNAL OF CHEMICAL PHYSICS
- A driven similarity renormalization group approach to quantum many-body problems
- (2014) Francesco A. Evangelista JOURNAL OF CHEMICAL PHYSICS
- A new efficient method for calculation of Frenkel exciton parameters in molecular aggregates
- (2014) Per-Arno Plötz et al. JOURNAL OF CHEMICAL PHYSICS
- Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data
- (2014) Xiaolei Zhu et al. JOURNAL OF CHEMICAL PHYSICS
- Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
- (2014) Rebecca K. Carlson et al. Journal of Chemical Theory and Computation
- Multiconfiguration Pair-Density Functional Theory
- (2014) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates
- (2014) Adrian F. Morrison et al. Journal of Chemical Theory and Computation
- Improving the calculation of magnetic coupling constants in MRPT methods
- (2014) Mariano Spivak et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Absorption and Fluorescence Spectra of Poly(p-phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation
- (2014) Thiago M. Cardozo et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Optical Spectroscopy of Graphene Quantum Dots: The Case of C132
- (2014) Hans Riesen et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Photoisomerization Dynamics and Pathways of trans- and cis-Azobenzene in Solution from Broadband Femtosecond Spectroscopies and Calculations
- (2014) M. Quick et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations
- (2014) Garrett A. Meek et al. Journal of Physical Chemistry Letters
- Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds
- (2014) Antonio Prlj et al. Journal of Physical Chemistry Letters
- Resonant Inelastic X-ray Scattering on Ferrous and Ferric Bis-imidazole Porphyrin and Cytochrome c: Nature and Role of the Axial Methionine–Fe Bond
- (2014) Thomas Kroll et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Density-matrix quantum Monte Carlo method
- (2014) N. S. Blunt et al. PHYSICAL REVIEW B
- Anomalous Behavior of Dark States in Quantum Gases ofLi6
- (2014) Mariusz Semczuk et al. PHYSICAL REVIEW LETTERS
- Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules
- (2014) Michael Filatov Wiley Interdisciplinary Reviews-Computational Molecular Science
- Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin–Orbit Coupling
- (2013) Prakash Verma et al. Journal of Chemical Theory and Computation
- Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model
- (2013) Miquel Huix-Rotllant et al. Journal of Chemical Theory and Computation
- Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules
- (2013) Michael Filatov Journal of Chemical Theory and Computation
- Direct-potential-fit analysis for the system of Br2
- (2013) Tokio Yukiya et al. JOURNAL OF MOLECULAR SPECTROSCOPY
- Ab initio Theoretical Study on the 4f2 and 4f5d Electronic Manifolds of Cubic Defects in CaF2:Pr3+
- (2013) Marek Krośnicki et al. JOURNAL OF PHYSICAL CHEMISTRY A
- High-resolution photoassociation spectroscopy of the6Li213Σg+state
- (2013) Mariusz Semczuk et al. PHYSICAL REVIEW A
- Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics
- (2013) Haruhide Miyagi et al. PHYSICAL REVIEW A
- High-resolution photoassociation spectroscopy of the6Li2A(11Σu+)state
- (2013) Will Gunton et al. PHYSICAL REVIEW A
- Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields
- (2013) Takeshi Sato et al. PHYSICAL REVIEW A
- Newton-X: a surface-hopping program for nonadiabatic molecular dynamics
- (2013) Mario Barbatti et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The sign problem and population dynamics in the full configuration interaction quantum Monte Carlo method
- (2012) J. S. Spencer et al. JOURNAL OF CHEMICAL PHYSICS
- Canonical transcorrelated theory with projected Slater-type geminals
- (2012) Takeshi Yanai et al. JOURNAL OF CHEMICAL PHYSICS
- Origin-independent calculation of quadrupole intensities in X-ray spectroscopy
- (2012) Stephan Bernadotte et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation
- (2012) L. F. Chibotaru et al. JOURNAL OF CHEMICAL PHYSICS
- Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer
- (2012) Felix Plasser et al. JOURNAL OF CHEMICAL PHYSICS
- Interfacial States in Donor–Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions
- (2012) Kakali Sen et al. Journal of Chemical Theory and Computation
- Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts
- (2012) Fredy Aquino et al. Journal of Chemical Theory and Computation
- UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions
- (2012) Felix Plasser et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Towards an exact description of electronic wavefunctions in real solids
- (2012) George H. Booth et al. NATURE
- Framework for constructing generic Jastrow correlation factors
- (2012) P. López Ríos et al. PHYSICAL REVIEW E
- Semistochastic Projector Monte Carlo Method
- (2012) F. R. Petruzielo et al. PHYSICAL REVIEW LETTERS
- Multiconfigurational nature of 5f orbitals in uranium and plutonium intermetallics
- (2012) C. H. Booth et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran
- (2012) Rachel Crespo-Otero et al. THEORETICAL CHEMISTRY ACCOUNTS
- Understanding the dynamics behind photoisomerization of light-driven molecular rotary motors
- (2012) Michael Filatov Wiley Interdisciplinary Reviews-Computational Molecular Science
- MOLCAS-a software for multiconfigurational quantum chemistry calculations
- (2012) Francesco Aquilante et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo
- (2011) D. M. Cleland et al. JOURNAL OF CHEMICAL PHYSICS
- Rapid, accurate calculation of the s-wave scattering length
- (2011) Vladimir V. Meshkov et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
- (2011) Toru Shiozaki et al. JOURNAL OF CHEMICAL PHYSICS
- Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory
- (2011) Alexander A. Granovsky JOURNAL OF CHEMICAL PHYSICS
- The generalized active space concept in multiconfigurational self-consistent field methods
- (2011) Dongxia Ma et al. JOURNAL OF CHEMICAL PHYSICS
- Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor
- (2011) Andranik Kazaryan et al. Journal of Chemical Theory and Computation
- SHARC:ab InitioMolecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
- (2011) Martin Richter et al. Journal of Chemical Theory and Computation
- A DPF data analysis yields accurate analytic potentials for and that incorporate 3-state mixing near the state asymptote
- (2011) Nikesh S. Dattani et al. JOURNAL OF MOLECULAR SPECTROSCOPY
- Columbus-a program system for advanced multireference theory calculations
- (2011) Hans Lischka et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Geometry optimization
- (2011) H. Bernhard Schlegel Wiley Interdisciplinary Reviews-Computational Molecular Science
- Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry
- (2011) Daniel Roca-Sanjuán et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Natural bond orbital methods
- (2011) Eric D. Glendening et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Matrix element evaluation in the unitary group approach to the electron correlation problem
- (2010) Isaiah Shavitt INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Graph theoretical concepts for the unitary group approach to the many-electron correlation problem
- (2010) Isaiah Shavitt INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A pattern calculus for the unitary group approach to the electronic correlation problem
- (2010) Josef Paldus INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- The complete active space SCF method in a fock-matrix-based super-CI formulation
- (2010) Björn O. Roos INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations
- (2010) Lipeng Sun et al. JOURNAL OF CHEMICAL PHYSICS
- Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
- (2010) Deidre Cleland et al. JOURNAL OF CHEMICAL PHYSICS
- General Purpose Electrostatic Embedding Potential
- (2010) Peter V. Sushko et al. Journal of Chemical Theory and Computation
- Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study
- (2010) Vicenta Sauri et al. Journal of Chemical Theory and Computation
- Computational Study of Bridge-Assisted Intervalence Electron Transfer
- (2010) Feizhi Ding et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Spin liquids in frustrated magnets
- (2010) Leon Balents NATURE
- The UV absorption of nucleobases: semi-classical ab initio spectra simulations
- (2010) Mario Barbatti et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Coherent Multidimensional Vibrational Spectroscopy of Biomolecules: Concepts, Simulations, and Challenges
- (2009) Wei Zhuang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Coherent Multidimensional Optical Spectroscopy of Excitons in Molecular Aggregates; Quasiparticle versus Supermolecule Perspectives
- (2009) Darius Abramavicius et al. CHEMICAL REVIEWS
- Analysis of Coherent Heteroclustering of Different Dyes by Use of Threoninol Nucleotides for Comparison with the Molecular Exciton Theory
- (2009) Taiga Fujii et al. CHEMISTRY-A EUROPEAN JOURNAL
- Accurate evaluation of magnetic coupling between atoms with numerous open shells: An ab initio method
- (2009) A. Gellé et al. EPL
- Systematic truncation of the virtual space in multiconfigurational perturbation theory
- (2009) Francesco Aquilante et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate analytic potentials for Li2(X Σ1g+) and Li2(A Σ1u+) from 2 to 90 Å, and the radiative lifetime of Li(2p)
- (2009) Robert J. Le Roy et al. JOURNAL OF CHEMICAL PHYSICS
- Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
- (2009) George H. Booth et al. JOURNAL OF CHEMICAL PHYSICS
- Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model
- (2009) Carles Curutchet et al. Journal of Chemical Theory and Computation
- MOLCAS 7: The Next Generation
- (2009) Francesco Aquilante et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Large-Scale Parallel Uncontracted Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited†
- (2009) Thomas Müller JOURNAL OF PHYSICAL CHEMISTRY A
- Born−Oppenheimer ab Initio QM/MM Molecular Dynamics Simulations of the Hydrolysis Reaction Catalyzed by Protein Arginine Deiminase 4
- (2009) Zhihong Ke et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Density-matrix-based algorithm for solving eigenvalue problems
- (2009) Eric Polizzi PHYSICAL REVIEW B
- Pnictide Oxides: A New Class of High-TC Superconductors
- (2008) Dirk Johrendt et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings
- (2008) Jiri Pittner et al. CHEMICAL PHYSICS
- Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics
- (2008) G. A. Worth et al. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
- Frozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane
- (2008) Andrew G. Taube et al. JOURNAL OF CHEMICAL PHYSICS
- Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters
- (2008) Konrad H. Marti et al. JOURNAL OF CHEMICAL PHYSICS
- The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
- (2008) Per Åke Malmqvist et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
- (2008) Marko Schreiber et al. JOURNAL OF CHEMICAL PHYSICS
- Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)
- (2008) Francesco Aquilante et al. Journal of Chemical Theory and Computation
- Structure, Magnetism, and Theoretical Study of a Mixed-Valence CoII3CoIII4Heptanuclear Wheel: Lack of SMM Behavior despite Negative Magnetic Anisotropy
- (2008) Liviu F. Chibotaru et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The Different Photoisomerization Efficiency of Azobenzene in the Lowest nπ* and ππ* Singlets: The Role of a Phantom State
- (2008) Irene Conti et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Adaptive analytical mapping procedure for efficiently solving the radial Schrödinger equation
- (2008) Vladimir V. Meshkov et al. PHYSICAL REVIEW A
- A redesign of light-driven rotary molecular motors
- (2007) Michael M. Pollard et al. ORGANIC & BIOMOLECULAR CHEMISTRY
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreDiscover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversation