Ali Alavi
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British theoretical chemist
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Chemistry
Ali Alavi's Degrees
- Masters Chemical Engineering University of Oxford
Why Is Ali Alavi Influential?
(Suggest an Edit or Addition)According to Wikipedia, Ali Alavi FRS is a professor of theoretical chemistry in the Department of Chemistry at the University of Cambridge and a Director of the Max Planck Institute for Solid State Research in Stuttgart. Education Alavi was born in Tehran and was educated at the University of Cambridge where he was awarded a Bachelor of Arts degree in Natural Sciences followed by a PhD in 1990 for research on the molecular dynamics of thin films and charge-transfer complexes.
Ali Alavi's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- CO oxidation on Pt(111): An ab initio density functional theory study (1998) (533)
- Fermion Monte Carlo without fixed nodes: a game of life, death, and annihilation in Slater determinant space. (2009) (526)
- Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces. (2003) (460)
- Catalytic role of gold in gold-based catalysts: a density functional theory study on the CO oxidation on gold. (2002) (428)
- OpenMolcas: From source code to insight. (2019) (421)
- Towards an exact description of electronic wavefunctions in real solids (2012) (407)
- Communications: Survival of the fittest: accelerating convergence in full configuration-interaction quantum Monte Carlo. (2010) (274)
- Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory. (2016) (199)
- Ab initio simulation of charged slabs at constant chemical potential (2001) (169)
- Equilibrium and adhesion of Nb/sapphire: The effect of oxygen partial pressure (2000) (152)
- First-Principles Calculations of the Ideal Cleavage Energy of Bulk Niobium(111)/ α-Alumina(0001) Interfaces (1999) (148)
- Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set. (2011) (144)
- 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) (138)
- Breaking the carbon dimer: the challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods. (2011) (128)
- Insight into H 2 O -ice adsorption and dissociation on metal surfaces from first-principles simulations (2004) (127)
- A theoretical and experimental study of castor oil-based inhibitor for corrosion inhibition of mild steel in acidic medium at elevated temperatures (2020) (120)
- PAPR reduction of OFDM signals using partial transmit sequence: an optimal approach using sphere decoding (2005) (119)
- THE OXIDATION OF NIAL: What Can We Learn from Ab Initio Calculations? (2005) (117)
- Ab initio calculations on the Al2O3(0001) surface (1999) (103)
- Polymers near metal surfaces: selective adsorption and global conformations. (2002) (101)
- Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: a study of ionization potentials. (2010) (99)
- Resolution of an ancient surface science anomaly: work function change induced by N adsorption on W [100]. (2003) (99)
- Reconstruction of charged surfaces: General trends and a case study of Pt(110) and Au(110) (2003) (94)
- Linear-scaling and parallelisable algorithms for stochastic quantum chemistry (2013) (93)
- Structures and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{1 1 1} (2003) (92)
- Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces. (2010) (91)
- The electrostatic properties of water molecules in condensed phases: an ab initio study (1999) (89)
- Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo. (2014) (86)
- New insights into ethene epoxidation on two oxidized Ag[111] surfaces. (2003) (82)
- Ab initio calculation of the sound velocity of dense hydrogen: implications for models of Jupiter (1995) (81)
- Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential (2008) (80)
- Physical origin of the high reactivity of subsurface hydrogen in catalytic hydrogenation (1999) (78)
- A Full Configuration Interaction Perspective on the Homogeneous Electron Gas (2011) (78)
- Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models. (2012) (78)
- STRUCTURAL, DYNAMICAL, ELECTRONIC, AND BONDING PROPERTIES OF LASER-HEATED SILICON : AN AB INITIO MOLECULAR-DYNAMICS STUDY (1997) (77)
- Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application. (2015) (76)
- An excited-state approach within full configuration interaction quantum Monte Carlo. (2015) (75)
- A general mechanism for CO oxidation on close-packed transition metal surfaces (1999) (74)
- Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems (2012) (74)
- A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo. (2011) (73)
- Taming the First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study. (2012) (73)
- Evaluation of diffusion mechanisms in NiAl by embedded-atom and first-principles calculations (2003) (73)
- The Ground State Electronic Energy of Benzene. (2020) (72)
- Stochastic Multiconfigurational Self-Consistent Field Theory. (2015) (72)
- Where do the H atoms reside in PdH x systems? (2003) (70)
- Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states. (2015) (69)
- Field-evaporation from first-principles (2004) (68)
- Surface stoichiometry and the initial oxidation of NiAl(110). (2000) (64)
- First-principles study of superabundant vacancy formation in metal hydrides. (2005) (62)
- A density functional theory study of carbon monoxide oxidation on the Cu3Pt(111) alloy surface: Comparison with the reactions on Pt(111) and Cu(111) (2001) (62)
- The Structure and Spectroscopy of Monolayers of Water on MgO: An ab initio Study (2000) (62)
- Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question. (2012) (60)
- Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin. (2017) (57)
- Adsorption energies and geometries of phenol on the (111) surface of nickel: An ab initio study (2003) (56)
- Explicitly correlated plane waves: accelerating convergence in periodic wavefunction expansions. (2013) (55)
- Krylov-Projected Quantum Monte Carlo Method. (2014) (52)
- An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo. (2012) (50)
- NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods. (2020) (47)
- Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution. (2017) (45)
- Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron Gas. (2017) (45)
- Atomic and electronic structure and interatomic potentials at a polar ceramic/metal interface: à222âMgO/Cu (1999) (44)
- Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory. (2016) (44)
- Evidence for partial dissociation of water on flat MgO(100) surfaces (2002) (42)
- Ab initio simulation of carbon clustering on an Ni(111) surface: a model of the poisoning of nickel-based catalysts. (2006) (41)
- Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo. (2019) (39)
- Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins (2019) (39)
- Mechanism for the high reactivity of CO oxidation on a ruthenium–oxide (2001) (38)
- Quasi-degenerate perturbation theory using matrix product states. (2016) (37)
- Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach. (2019) (37)
- Dispersion interactions between semiconducting wires (2010) (37)
- Electrical-conductivity calculation in ab initio simulations of metals:Application to liquid sodium (1997) (34)
- Accurate Ab initio calculation of ionization potentials of the first-row transition metals with the configuration-interaction quantum Monte Carlo technique. (2015) (34)
- Exploration of Sunflower Oil As a Renewable Biomass Source to Develop Scalable and Highly Effective Corrosion Inhibitors in a 15% HCl Medium at High Temperatures. (2021) (33)
- Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method. (2016) (32)
- Two interacting electrons in a box: An exact diagonalization study (2000) (29)
- Charge-transfer molecular dynamics (1992) (29)
- Two interacting electrons in a spherical box: An exact diagonalization study (2002) (28)
- Structures of adsorbed water layers on MgO: an ab initio study (2002) (28)
- Stochastic perturbation theory: a low-scaling approach to correlated electronic energies. (2007) (28)
- PRESSURE-INDUCED ISOSTRUCTURAL PHASE TRANSITION IN AL-RICH NIAL ALLOYS (1999) (27)
- Surface energy and the early stages of oxidation of NiAl(110) (2001) (27)
- Similarity transformation of the electronic Schrödinger equation via Jastrow factorization (2019) (27)
- Theory and practice: bulk synthesis of C3B and its H2- and Li-storage capacity. (2015) (26)
- Projector Quantum Monte Carlo Method for Nonlinear Wave Functions. (2016) (25)
- A comparison of Hartree-Fock and exact diagonalization solutions for a model two-electron system. (2005) (24)
- A density functional theory study of CO oxidation on Ru(0001) at low coverage (2000) (24)
- Grand-canonical simulations of solvated ideal fermions. Evidence for phase separation (1992) (24)
- Compact numerical solutions to the two-dimensional repulsive Hubbard model obtained via nonunitary similarity transformations (2018) (24)
- Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo. (2015) (24)
- Entropy of H2O Wetting Layers (2004) (24)
- Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems (2019) (23)
- Vibrational frequencies of CO on Pt(111) in electric field : A periodic DFT study (2007) (21)
- A first-principles investigation of LiNH(2) as a hydrogen-storage material: effects of substitutions of K and Mg for Li. (2006) (20)
- Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes (2020) (19)
- A single-source route to bulk samples of C3N and the co-evolution of graphitic carbon microspheres (2013) (19)
- Synergic effect of heat and light on the catalytic reforming of methanol over Cu/x-TiO2(x=La, Zn, Sm, Ce) nanocatalysts (2020) (19)
- Molecular-dynamics simulation of methane adsorbed on MgO: Evidence for a Kosterlitz-Thouless transition (1990) (18)
- Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo. (2016) (18)
- FCIQMC-Tailored Distinguishable Cluster Approach (2020) (17)
- Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters (2021) (17)
- Electronic correlations and magnetic interactions in infinite-layer NdNiO2 (2020) (17)
- Computation of electronic chemical potentials using free energy density functionals (2000) (17)
- Dipole amplification: a principle for the self-assembly of asymmetric monomers on metal surfaces. (2008) (17)
- Hydrogen absorption in bulk BC3: a first-principles study. (2007) (17)
- Full configuration interaction quantum Monte Carlo benchmark and multireference coupled cluster studies of tetramethyleneethane diradical (2018) (16)
- Dynamics of quantum tunneling: Effects on the rate and transition path of OH on Cu(110) (2010) (15)
- Electron correlation in a hard spherical external potential: Wigner molecule formation and hybridization (2004) (15)
- Nonlinear biases, stochastically sampled effective Hamiltonians, and spectral functions in quantum Monte Carlo methods (2018) (15)
- The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications. (2020) (15)
- Molecular-dynamics simulation of argon physisorbed on magnesium oxide (1990) (15)
- A combinatorial approach to the electron correlation problem. (2005) (15)
- Chemical insights into the electronic structure of Fe( II ) porphyrin using FCIQMC , DMRG , and generalized active spaces (2020) (15)
- New superexchange paths due to breathing-enhanced hopping in corner-sharing cuprates (2018) (14)
- A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures (2019) (14)
- The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies. (2018) (13)
- Displacement and distortion of the ammonium ion in rotational transition states in ammonium fluoride and ammonium chloride (1999) (13)
- Quantum delocalization of hydrogen in the Li2NH crystal. (2005) (13)
- Time Propagation and Spectroscopy of Fermionic Systems Using a Stochastic Technique. (2017) (12)
- Symmetry Breaking and Broken Ergodicity in Full Configuration Interaction Quantum Monte Carlo. (2014) (12)
- Accelerating the convergence of exact diagonalization with the transcorrelated method: Quantum gas in one dimension with contact interactions (2018) (11)
- Orders of magnitude reduction in the computational overhead for quantum many-body problems on quantum computers via an exact transcorrelated method (2022) (11)
- Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces. (2015) (10)
- Interplay between Electronic Correlation and Metal-Ligand Delocalization in the Spectroscopy of Transition Metal Compounds: Case Study on a Series of Planar Cu2+ Complexes. (2018) (10)
- Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets. (2021) (10)
- Population control bias and importance sampling in full configuration interaction quantum Monte Carlo (2021) (10)
- Interrelationship between TiO2 nanoparticle size and kind/size of dyes in the mechanism and conversion efficiency of dye sensitized solar cells. (2017) (10)
- Correlation energies of the high-density spin-polarized electron gas to meV accuracy (2018) (10)
- Insights into the structure of many-electron wave functions of Mott-insulating antiferromagnets: The three-band Hubbard model in full configuration interaction quantum Monte Carlo (2015) (10)
- Transcorrelated coupled cluster methods. (2021) (9)
- Quantum diffusion of hydrogen and isotopes in metals. (2005) (9)
- Hot electrons and the approach to metallic behaviour in Kx(KCl)1¡x (1996) (9)
- What can classical simulators learn from ab initio simulations (2002) (9)
- The color center singlet state of oxygen vacancies in TiO2. (2020) (8)
- Three, four and five interacting electrons in a spherical box: an exact diagonalization study extended (2004) (8)
- Towards efficient and accurate ab initio solutions to periodic systems via transcorrelation and coupled cluster theory (2021) (8)
- Insight into electron-mediated reaction mechanisms: Catalytic CO oxidation on a ruthenium surface (2001) (8)
- Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates (2021) (7)
- A full configuration interaction quantum Monte Carlo study of ScO, TiO, and VO molecules. (2021) (7)
- Eliminating the wave-function singularity for ultracold atoms by a similarity transformation (2020) (7)
- Small polarons and the Janus nature of TiO2 (110) (2019) (6)
- An ab initio study of titanium tetra-iso-propoxide (TTIP) adsorption mechanism on a Si(100) surface (2005) (6)
- Synthesis and extensive characterisation of phosphorus doped graphite (2016) (6)
- Full configuration interaction quantum Monte Carlo treatment of fragments embedded in a periodic mean field. (2022) (6)
- AN AB INITIO AND NEUTRON DIFFRACTION STUDY OF AMMONIUM CHLORIDE (1998) (5)
- Acknowledgment of Reviewers, 2016 (2016) (5)
- Hydrogen under extreme conditions (1996) (5)
- Inversion of 10-GHz scattered field data using distorted-wave Born approximations (1990) (5)
- Signatures of the BCS-BEC crossover in the yrast spectra of Fermi quantum rings (2020) (5)
- Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach (2022) (4)
- The pathway to reorientation in ammonium fluoride (2000) (4)
- Entropy of H 2 O Wetting Layers (2004) (4)
- General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides. (2022) (4)
- The use of XANES and ELNES for the Characterisation of Stabilised Zirconia (2002) (4)
- Computed vibrational wavenumbers in ammonium fluoride crystals (2001) (4)
- A vectorisable algorithm for calculating three-body interactions (1991) (4)
- General Analytical Nuclear Forces and Molecular Potential Energy Surface from Full Configuration Interaction Quantum Monte Carlo. (2022) (4)
- Point Defects in NiAl Alloys Under Pressure (2000) (3)
- Are smooth pseudopotentials a good choice for representing short-range interactions? (2018) (3)
- Covalent immobilization of 4-pyridinepropanol monolayers on Si(111) surfaces: Axially ligation F16CoPc on pyridine moieties (2019) (3)
- Self-assembly at room temperature of thermally stable discrete and extended oligomers of polycyclic aromatics on Ag(100): induced dipoles and cooperative effects. (2012) (3)
- Path Resummations and the Fermion Sign Problem (2006) (3)
- Erratum: Two interacting electrons in a spherical box: An exact diagonalization study [Phys. Rev. B 66, 235118 (2002)] (2003) (3)
- Combined unitary and symmetric group approach applied to low-dimensional Heisenberg spin systems (2021) (3)
- Electron correlation from path resummations: the double-excitation star. (2008) (3)
- Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware (2023) (2)
- Krylov-projected quantum Monte Carlo (2015) (2)
- Research data supporting "A Projector Quantum Monte Carlo Method for non-linear wavefunctions" (2017) (2)
- A First-Principles Investigation of LiNH2 as a Hydrogen-Storage Material: Effects of Substitutions of K and Mg for Li. (2006) (2)
- Benchmark study of Nagaoka ferromagnetism by spin-adapted full configuration interaction quantum Monte Carlo (2021) (2)
- Introduction of maltodextrin nanosponges as green extraction phases: Magnetic solid phase extraction of fluoroquinolones. (2022) (2)
- Perturbation calculation of the uniform electron gas with a transcorrelated Hamiltonian. (2022) (1)
- Performance of a one-parameter correlation factor for transcorrelation: Study on a series of second row atomic and molecular systems. (2022) (1)
- Identification of frequency modes and spectral content for noise suppression: Cavitation flow over 3-D hydrofoil with sinusoidal leading edge (2022) (1)
- Image Estimation from Scattered Field Data (at 10 GHz) Using the Distorted Wave Born Approximation and Other Prior Knowledge (1990) (1)
- 9 Introduction to Full Configuration Interaction Quantum Monte Carlo with Applications to the Hubbard model (2016) (1)
- Covalently attachment of aliphatic linear non-branched alcohols to silicon oxide and glass substrates in liquid paraffin solvent (2020) (1)
- Optimizing Jastrow factors for the transcorrelated method (2023) (1)
- Multi-configurational nature of electron correlation within nitrogen vacancy centers in diamond (2023) (1)
- Erratum: "Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method" [J. Chem. Phys. 146, 044107 (2017)]. (2017) (1)
- What is the nature of the A–phase of solid hydrogen? (1998) (1)
- FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems (2022) (1)
- Structural and electronic properties of solid molecular hydrogen from many-electron theories (2020) (1)
- Stochastic multi-configurational self-consistent field theory (2015) (1)
- Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in Molecules. (2023) (1)
- Transcorrelated coupled-cluster methods. II. Molecular systems (2023) (1)
- p ph 2015 Semi-stochastic full configuration interaction quantum Monte Carlo: developments and application (2015) (1)
- Quantum Delocalization of Hydrogen in the Li2NH Crystal (2006) (1)
- Abstracts of Original Contributions Cardiovascular Molecular Imaging Symposium May 3–4, 2004 Bethesda, Maryland (2004) (0)
- The Homogeneous Electron Gas: Beyond Fixed Nodes (2012) (0)
- A4: Theoretical techniques and ideas (2006) (0)
- Krylov-projected quantum (2015) (0)
- Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates (2021) (0)
- Ab Initio Wavefunction Analysis of Electron Removal Quasi-Particle State of NdNiO2 With Fully Correlated Quantum Chemical Methods (2022) (0)
- Wales Andrew Wheatley Paul Wood Peter Wothers Dominic Wright An introduction to Cambridge Chemistry Academic staff (2012) (0)
- Reviewer Acknowledgement (2012) (0)
- State-of-the-art molecular applications of full configuration interaction quantum Monte Carlo (2013) (0)
- On the Role of Valence and Semi-Core Electron Correlation on Spin-Gaps in Fe(II)-Porphyrins (2018) (0)
- NEW ADVANCEMENTS IN THE STUDY OF THE UNIFORM ELECTRON GAS WITH FULL CONFIGURATION INTERACTION QUANTUM MONTE CARLO (2017) (0)
- Ju l 2 01 8 Non-linear biases , stochastically-sampled effective Hamiltonians and spectral functions in quantum Monte Carlo methods (2018) (0)
- TREXIO: A file format and library for quantum chemistry. (2023) (0)
- Stochastic multireference Epstein-Nesbet perturbation theory (2016) (0)
- Full Configuration Interaction Quantum Monte Carlo: The Use of Spin-pure and Non-Orthogonal Spaces (2013) (0)
- Semimicro pH electrodes based on palladium-hydrogen (1987) (0)
- Full Configuration Interaction Quantum Monte Carlo and Diffusion Monte Carlo: A Comparative Study of the 3D Homogeneous Electron Gas (2013) (0)
- Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in \emph{ab initio} Systems (2022) (0)
- Accurate Exact Diagonalization for Strongly Correlated Fermi Gases with the Transcorrelated Method (2019) (0)
- 2 0 Ju l 2 01 5 Analytic nuclear forces and molecular properties from full configuration interaction quantum (2016) (0)
- Some Important Factors in Porphyrin-based Dye-sensitized Solar Cells: An Empirical and Theoretical Study (2017) (0)
- Ferromagnetic domains in the large- U Hubbard model with a few holes: A full configuration interaction quantum Monte Carlo study (2023) (0)
- Emergence of Critical Phenomena in Full Configuration Interaction Quantum Monte Carlo (2012) (0)
- Efficient treatment of three-body interactions in transcorrelated methods (2023) (0)
- Neural network for estimation of optical characteristics of optically active and turbid scattering media (2020) (0)
- Abstracts of original contributions ASNC 2004 9th annual scientific session September 3-–October 3, 2004 New York, New York (2004) (0)
- Ferromagnetic domains in the large-$U$ Hubbard model with a few holes: an FCIQMC study (2022) (0)
- Importance-sampling FCIQMC: Solving weak sign-problem systems. (2022) (0)
- Reduced Density Matrices in Full Configuration Interaction Quantum Monte Carlo (2013) (0)
- Performance of a one-parameter correlation factor for transcorrelation: the Li-Ne total energies and ionization potentials (2022) (0)
- Quantum Monte Carlo approach to the Full CI problem (2011) (0)
- Atomic-scale theory of wetting : structural inferences from theory & spectroscopy. (2005) (0)
- N,N′-Dibromo-N,N′–1,2-ethanediylbis(benzene sulfonamide) as an Efficient Catalyst for Acetylation and Formylation of Alcohols Under Mild Conditions (2009) (0)
- J un 2 01 8 Non-linear biases , stochastically-sampled effective Hamiltonians and spectral functions in quantum Monte Carlo methods (2018) (0)
- POINT DEFECTS IN NIAL ALLOYSUNDER (2007) (0)
- 1 3 O ct 2 01 5 Stochastic multi-configurational self-consistent field theory (2015) (0)
- FXING STRIPFOR A LIGHT SOURCE BAND (2017) (0)
- Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron-Sulfur Clusters. (2021) (0)
- Electronic Structure in the condensed state (2006) (0)
- A ug 2 01 5 An excited-state approach within full configuration interaction quantum (2015) (0)
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