Donald Truhlar
University of Minnesota-Twin Cities
H-index: 196
North America-United States
Description
Donald Truhlar, With an exceptional h-index of 196 and a recent h-index of 101 (since 2020), a distinguished researcher at University of Minnesota-Twin Cities, specializes in the field of Chemistry, Physics, Computation.
His recent articles reflect a diverse array of research interests and contributions to the field:
QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations
Variational Selection between Multiconfigurational Wave Functions using Density Functional Theory
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories
ANT 2023: A program for adiabatic and nonadiabatic trajectories
PotLib 2023: New version of a potential energy surface library for chemical systems
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?
Parametrically managed activation function for fitting a neural network potential with physical behavior enforced by lower-level density functional theory calculation
Professor Information
University | University of Minnesota-Twin Cities |
---|---|
Position | ___ |
Citations(all) | 228175 |
Citations(since 2020) | 74628 |
Cited By | 187900 |
hIndex(all) | 196 |
hIndex(since 2020) | 101 |
i10Index(all) | 1373 |
i10Index(since 2020) | 685 |
University Profile Page | University of Minnesota-Twin Cities |
Research & Interests List
Chemistry
Physics
Computation
Top articles of Donald Truhlar
QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations
Combined quantum mechanical and molecular mechanical (QM/MM) methods play an important role in multiscale modeling and simulations. QMMM 2023 is a general-purpose program for single-point calculations, geometry optimizations, transition-state optimizations, and molecular dynamics (MD) at the QM/MM level. It calls a QM package and an MM package to perform the required single-level calculations and combines them into a QM/MM energy by a variety of schemes. QMMM 2023 supports GAMESS-US, Gaussian, and ORCA as QM packages and Tinker as the MM package. Four types of treatments are available for embedding the QM subsystem in the MM environment: mechanical embedding with gas-phase calculations of the QM region, electronic embedding that allows polarization of the QM region by the MM environment, polarizable embedding for mutual polarization of the QM and MM regions, and …
Authors
Hai Lin,Yan Zhang,Soroosh Pezeshki,Adam W Duster,Bo Wang,Xin-Ping Wu,Shi-Wen Zheng,Laura Gagliardi,Donald G Truhlar
Journal
Computer Physics Communications
Published Date
2024/2/1
Variational Selection between Multiconfigurational Wave Functions using Density Functional Theory
Multiconfigurational wave function methods have several advantages over density functional theory: they give a clear picture of the physical state of the molecule with good quantum numbers and matrix elements. However, there is often overwhelming choice in choosing the configurational degrees of freedom to vary in order to obtain a good wave function with these methods (ie, the problem of" active space selection"). Thus, multiple wave function results can be generated with no hint as to which result is better. In this work, we show that density functional theory can help solve this problem. By calculating the energy of multiconfigurational wave functions using density functionals instead of the molecular Hamiltonian (ie, using multiconfigurational pair-density functional theory, MC-PDFT), one can select between the wave function results variationally. We apply this strategy to a large database of 400 vertical …
Authors
Daniel King,Donald Truhlar,Laura Gagliardi
Journal
Bulletin of the American Physical Society
Published Date
2024/3/5
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings, as well as the inherently multiconfigurational character of excited states. As such, one needs a multistate method that incorporates state interaction in order to accurately model the potential energy surface at all nuclear coordinates. The recently developed linearized pair-density functional theory (L-PDFT) is a multistate extension of multiconfiguration PDFT, and it has been shown to be a cost-effective post-MCSCF method (as compared to more traditional and expensive multireference many-body perturbation methods or multireference configuration interaction methods) that can accurately model potential energy surfaces in regions of strong nuclear–electronic coupling in addition to accurately predicting Franck–Condon vertical excitations. In this paper, we report the derivation of …
Authors
Matthew R Hennefarth,Matthew R Hermes,Donald G Truhlar,Laura Gagliardi
Journal
Journal of Chemical Theory and Computation
Published Date
2024/1/23
Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories
We present an improvement of the local-pair zero-point-energy (LP-ZPE) scheme of Mukherjee and Barbatti. The new approximation is called the improved LP-ZPE scheme or iLP-ZPE. This scheme can produce trajectories that do not have unphysical leaking of zero-point energy from high-frequency spectator modes into low-frequency modes. We illustrate the method with a successful direct dynamics application to the Ne···HF van der Waals molecule. The method is well suited for direct dynamics calculations because it does not require costly evaluations of local Hessians or instantaneous normal modes along the trajectories.
Authors
Yinan Shu,Donald G Truhlar
Journal
The Journal of Physical Chemistry A
Published Date
2024/4/26
ANT 2023: A program for adiabatic and nonadiabatic trajectories
ANT 2023 is a program for quasiclassical and semiclassical trajectories, both single-surface trajectories for which the Born-Oppenheimer approximation is valid and multi-surface calculations with electronic state changes, i.e., for electronically adiabatic and electronically nonadiabatic trajectories. There are several methods available for multisurface problems: surface hopping with or without time uncertainty and with or without decoherence, semiclassical Ehrenfest, self-consistent decay of mixing, and coherent switching with decay of mixing (CSDM). The potential surface for single-surface problems may be an analytic potential function supplied by the user, or one may use direct dynamics. To use the adiabatic representation (i.e., electronically adiabatic basis functions) for electronically nonadiabatic dynamics, the user may either provide the adiabatic surfaces and nonadiabatic couplings by direct dynamics, or the …
Authors
Yinan Shu,Linyao Zhang,Donald G Truhlar
Journal
Computer Physics Communications
Published Date
2024/3/1
PotLib 2023: New version of a potential energy surface library for chemical systems
POTLIB is a library of global and semiglobal potential energy surface subprograms. The library currently features 410 entries, including both single-state entries and multi-state entries. When one calls the routine of a single-state entry, it returns the ground-electronic-state adiabatic potential energy surface at the input geometry. In addition, some entries also return the gradient of the surface. When one calls a multi-state entry, it returns a diabatic potential energy matrix (DPEM). If the entry also has the gradient of the DPEM, one can compute adiabatic surfaces, their gradients, and the nonadiabatic coupling vectors (NACs) from the DPEM and its gradient by diagonalization. Some but not all the routines conform to one of a set of standard interfaces. The goal is to facilitate chemical dynamics research by collecting and disseminating a comprehensive collection of state-of-the-art potential energy routines (developed by a …
Authors
Yinan Shu,Zoltan Varga,Ahren Jasper,Joaquin Espinosa-Garcia,Jose C Corchado,Donald G Truhlar
Journal
Computer Physics Communications
Published Date
2024/1/1
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?
Many organic reactions are characterized by a complex mechanism with a variety of transition states and intermediates of different chemical natures. Their correct and accurate theoretical characterization critically depends on the accuracy of the computational method used. In this work, we study a complex ambimodal cycloaddition with five transition states, two intermediates, and three products, and we ask whether density functional theory (DFT) can provide a correct description of this type of complex and multifaceted reaction. Our work fills a gap in that most systematic benchmarks of DFT for chemical reactions have considered much simpler reactions. Our results show that many density functionals not only lead to seriously large errors but also differ from one another in predicting whether the reaction is ambimodal. Only a few of the available functionals provide a balanced description of the complex and …
Authors
Hanwei Li,Maryam Mansoori Kermani,Alistar Ottochian,Orlando Crescenzi,Benjamin G Janesko,Donald G Truhlar,Giovanni Scalmani,Michael J Frisch,Ilaria Ciofini,Carlo Adamo
Journal
Journal of the American Chemical Society
Published Date
2024/2/27
Parametrically managed activation function for fitting a neural network potential with physical behavior enforced by lower-level density functional theory calculation
T39. 00010: Parametrically managed activation function for fitting a neural network potential with physical behavior enforced by lower-level density functional theory calculation*
Authors
Suman Bhaumik,Yinan Shu,Donald Truhlar
Journal
Bulletin of the American Physical Society
Published Date
2024/3/7
Professor FAQs
What is Donald Truhlar's h-index at University of Minnesota-Twin Cities?
The h-index of Donald Truhlar has been 101 since 2020 and 196 in total.
What are Donald Truhlar's top articles?
The articles with the titles of
QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations
Variational Selection between Multiconfigurational Wave Functions using Density Functional Theory
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories
ANT 2023: A program for adiabatic and nonadiabatic trajectories
PotLib 2023: New version of a potential energy surface library for chemical systems
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?
Parametrically managed activation function for fitting a neural network potential with physical behavior enforced by lower-level density functional theory calculation
...
are the top articles of Donald Truhlar at University of Minnesota-Twin Cities.
What are Donald Truhlar's research interests?
The research interests of Donald Truhlar are: Chemistry, Physics, Computation
What is Donald Truhlar's total number of citations?
Donald Truhlar has 228,175 citations in total.
What are the co-authors of Donald Truhlar?
The co-authors of Donald Truhlar are Christopher J. Cramer, Donald Kouri, Steven L. Mielke, Junwei Lucas Bao, Yao-Yuan Chuang, Jingzhi Pu 濮憬智.